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AMBER Archive (2009)
Subject: [AMBER] mol2 - pdb conversion
From: Taufik Al-Sarraj (taufik.alsarraj_at_utoronto.ca)
Date: Mon Mar 16 2009 - 16:38:09 CDT
- Previous message: Taufik Al-Sarraj: "[AMBER] Re: join two units in amber9 or amber10"
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- Next in thread: David A. Case: "Re: [AMBER] mol2 - pdb conversion"
- Reply: David A. Case: "Re: [AMBER] mol2 - pdb conversion"
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Hi,
I have a mol2 file and a frcmod file (attached) that i recently used to
simulate a surface. the simulation runs so the prmtop file and inpcrd
files are okay, however if i try and create a pdb file from the output
files, ambpdb -p surf.prmtop <surf.res> surf.pdb the structure (bonds)
and some of the atoms are incorrect. So i tried this
xleap
source leaprc.gaff
loadamberparams mysioforce.frcmod
surf = loadmol2 SiO2APTMS.mol2
edit surf --it looks right
saveamberparm surf surf.prmtop surf.inpcrd
outside xleap
ambpdb -p surf.prmtop <surf.inpcrd> surf.pdb
the file surf.pdb is not the same as the original mol2 file, some Si
atoms are labeled L and the bonds are all gone. i tried ambpdb -bres
option, and the outcome is the same.
it is important to create a pdb or a mol2 file of the (surf.prmtop
surf.rst output) correctly, i am not sure how.
#
# Creating user name: taufik InsightII
# Creation time: Sat Mar 14 19:15:16 2009
@<TRIPOS>MOLECULE
SIO2APTMS
3400 3431 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O1 -2.4950 2.7550 6.5620 oh 1 MOL21 0.0000 ****
2 O2 -1.1390 1.3750 8.3640 oh 1 MOL21 0.0000 ****
3 O3 -0.6210 3.2400 10.1660 oh 1 MOL21 0.0000 ****
4 O4 -3.1160 3.8310 9.6530 oh 1 MOL21 0.0000 ****
5 O5 -3.6340 0.7830 7.8510 oh 1 MOL21 0.0000 ****
6 O6 -1.7600 0.2990 6.0500 oh 1 MOL21 0.0000 ****
7 SI1 -2.2550 1.3020 7.2070 Si 1 MOL21 0.0000 ****
8 SI2 0.0000 2.3100 9.0090 Si 1 MOL21 0.0000 ****
9 SI3 -2.0000 3.7580 5.4050 Si 1 MOL21 0.0000 ****
10 O7 1.1390 1.3750 9.6530 oh 1 MOL21 0.0000 ****
11 O8 0.6210 3.2400 7.8510 oh 1 MOL21 0.0000 ****
12 SI4 2.5940 0.1970 9.2750 Si 1 MOL21 0.0000 ****
13 O9 2.6720 0.5210 7.3940 oh 1 MOL21 0.0000 ****
14 C1 3.7190 0.8730 6.4090 c3 1 MOL21 0.0000 ****
15 O10 2.5660 4.3450 5.6200 oh 1 MOL21 0.0000 ****
16 C2 3.1460 3.7620 6.8500 c3 1 MOL21 0.0000 ****
17 C3 4.0000 3.8510 8.8270 c3 1 MOL21 0.0000 ****
18 C4 5.1650 3.3740 9.7150 c3 1 MOL21 0.0000 ****
19 C5 6.2100 3.7610 8.6520 c3 1 MOL21 0.0000 ****
20 N1 7.6360 3.4460 9.0360 n3 1 MOL21 0.0000 ****
21 H1 4.2610 3.9960 6.8930 ho 1 MOL21 0.0000 ****
22 H2 2.9950 2.6320 6.8430 ho 1 MOL21 0.0000 ****
23 H3 2.6290 4.2090 7.7630 ho 1 MOL21 0.0000 ****
24 H4 3.2290 1.2860 5.4660 ho 1 MOL21 0.0000 ****
25 H5 4.3230 4.8560 6.1480 ho 1 MOL21 0.0000 ****
26 H6 4.4100 1.6630 6.8550 ho 1 MOL21 0.0000 ****
27 H7 4.4760 4.2390 7.8660 ho 1 MOL21 0.0000 ****
28 H8 3.5380 2.8430 8.5630 ho 1 MOL21 0.0000 ****
29 H9 5.1330 2.2490 9.8960 ho 1 MOL21 0.0000 ****
30 H10 5.1670 3.9660 10.6890 ho 1 MOL21 0.0000 ****
31 H11 6.1260 4.8790 8.4490 ho 1 MOL21 0.0000 ****
32 H12 5.9940 3.1980 7.6840 ho 1 MOL21 0.0000 ****
33 H13 7.7070 2.3860 9.3580 ho 1 MOL21 0.0000 ****
34 H14 7.9500 4.1080 9.8690 ho 1 MOL21 0.0000 ****
35 O11 -2.4950 7.6680 6.5620 oh 1 MOL21 0.0000 ****
36 O12 -1.1390 6.2880 8.3640 oh 1 MOL21 0.0000 ****
37 O13 -0.6210 8.1530 10.1660 oh 1 MOL21 0.0000 ****
38 O14 -3.1160 8.7440 9.6530 oh 1 MOL21 0.0000 ****
39 O15 -3.6340 5.6960 7.8510 oh 1 MOL21 0.0000 ****
40 O16 -1.7600 5.2120 6.0500 oh 1 MOL21 0.0000 ****
41 SI5 -2.2550 6.2150 7.2070 Si 1 MOL21 0.0000 ****
42 SI6 0.0000 7.2230 9.0090 Si 1 MOL21 0.0000 ****
43 SI7 -2.0000 8.6710 5.4050 Si 1 MOL21 0.0000 ****
44 O17 1.1390 6.2880 9.6530 oh 1 MOL21 0.0000 ****
45 O18 0.6210 8.1530 7.8510 oh 1 MOL21 0.0000 ****
46 SI8 2.5940 5.1100 9.2750 Si 1 MOL21 0.0000 ****
47 O19 2.6720 5.4340 7.3940 oh 1 MOL21 0.0000 ****
48 C6 3.7190 5.7860 6.4090 c3 1 MOL21 0.0000 ****
49 O20 2.5660 9.2580 5.6200 oh 1 MOL21 0.0000 ****
50 C7 3.1460 8.6750 6.8500 c3 1 MOL21 0.0000 ****
51 C8 4.0000 8.7640 8.8270 c3 1 MOL21 0.0000 ****
52 C9 5.1650 8.2870 9.7150 c3 1 MOL21 0.0000 ****
53 C10 6.2100 8.6740 8.6520 c3 1 MOL21 0.0000 ****
54 N2 7.6360 8.3590 9.0360 n3 1 MOL21 0.0000 ****
55 H15 4.2610 8.9090 6.8930 ho 1 MOL21 0.0000 ****
56 H16 2.9950 7.5450 6.8430 ho 1 MOL21 0.0000 ****
57 H17 2.6290 9.1220 7.7630 ho 1 MOL21 0.0000 ****
58 H18 3.2290 6.1990 5.4660 ho 1 MOL21 0.0000 ****
59 H19 4.3230 9.7690 6.1480 ho 1 MOL21 0.0000 ****
60 H20 4.4100 6.5760 6.8550 ho 1 MOL21 0.0000 ****
61 H21 4.4760 9.1520 7.8660 ho 1 MOL21 0.0000 ****
62 H22 3.5380 7.7560 8.5630 ho 1 MOL21 0.0000 ****
63 H23 5.1330 7.1620 9.8960 ho 1 MOL21 0.0000 ****
64 H24 5.1670 8.8790 10.6890 ho 1 MOL21 0.0000 ****
65 H25 6.1260 9.7920 8.4490 ho 1 MOL21 0.0000 ****
66 H26 5.9940 8.1110 7.6840 ho 1 MOL21 0.0000 ****
67 H27 7.7070 7.2990 9.3580 ho 1 MOL21 0.0000 ****
68 H28 7.9500 9.0210 9.8690 ho 1 MOL21 0.0000 ****
69 O21 -2.4950 12.5810 6.5620 oh 1 MOL21 0.0000 ****
70 O22 -1.1390 11.2010 8.3640 oh 1 MOL21 0.0000 ****
71 O23 -0.6210 13.0660 10.1660 oh 1 MOL21 0.0000 ****
72 O24 -3.1160 13.6570 9.6530 oh 1 MOL21 0.0000 ****
73 O25 -3.6340 10.6090 7.8510 oh 1 MOL21 0.0000 ****
74 O26 -1.7600 10.1250 6.0500 oh 1 MOL21 0.0000 ****
75 SI9 -2.2550 11.1280 7.2070 Si 1 MOL21 0.0000 ****
76 SI10 0.0000 12.1360 9.0090 Si 1 MOL21 0.0000 ****
77 SI11 -2.0000 13.5840 5.4050 Si 1 MOL21 0.0000 ****
78 O27 1.1390 11.2010 9.6530 oh 1 MOL21 0.0000 ****
79 O28 0.6210 13.0660 7.8510 oh 1 MOL21 0.0000 ****
80 SI12 2.5940 10.0230 9.2750 Si 1 MOL21 0.0000 ****
81 O29 2.6720 10.3470 7.3940 oh 1 MOL21 0.0000 ****
82 C11 3.7190 10.6990 6.4090 c3 1 MOL21 0.0000 ****
83 O30 2.5660 14.1710 5.6200 oh 1 MOL21 0.0000 ****
84 C12 3.1460 13.5880 6.8500 c3 1 MOL21 0.0000 ****
85 C13 4.0000 13.6770 8.8270 c3 1 MOL21 0.0000 ****
86 C14 5.1650 13.2000 9.7150 c3 1 MOL21 0.0000 ****
87 C15 6.2100 13.5870 8.6520 c3 1 MOL21 0.0000 ****
88 N3 7.6360 13.2720 9.0360 n3 1 MOL21 0.0000 ****
89 H29 4.2610 13.8220 6.8930 ho 1 MOL21 0.0000 ****
90 H30 2.9950 12.4580 6.8430 ho 1 MOL21 0.0000 ****
91 H31 2.6290 14.0350 7.7630 ho 1 MOL21 0.0000 ****
92 H32 3.2290 11.1120 5.4660 ho 1 MOL21 0.0000 ****
93 H33 4.3230 14.6820 6.1480 ho 1 MOL21 0.0000 ****
94 H34 4.4100 11.4890 6.8550 ho 1 MOL21 0.0000 ****
95 H35 4.4760 14.0650 7.8660 ho 1 MOL21 0.0000 ****
96 H36 3.5380 12.6690 8.5630 ho 1 MOL21 0.0000 ****
97 H37 5.1330 12.0750 9.8960 ho 1 MOL21 0.0000 ****
98 H38 5.1670 13.7920 10.6890 ho 1 MOL21 0.0000 ****
99 H39 6.1260 14.7050 8.4490 ho 1 MOL21 0.0000 ****
100 H40 5.9940 13.0240 7.6840 ho 1 MOL21 0.0000 ****
101 H41 7.7070 12.2120 9.3580 ho 1 MOL21 0.0000 ****
102 H42 7.9500 13.9340 9.8690 ho 1 MOL21 0.0000 ****
103 O31 -2.4950 17.4940 6.5620 oh 1 MOL21 0.0000 ****
104 O32 -1.1390 16.1140 8.3640 oh 1 MOL21 0.0000 ****
105 O33 -0.6210 17.9790 10.1660 oh 1 MOL21 0.0000 ****
106 O34 -3.1160 18.5700 9.6530 oh 1 MOL21 0.0000 ****
107 O35 -3.6340 15.5220 7.8510 oh 1 MOL21 0.0000 ****
108 O36 -1.7600 15.0380 6.0500 oh 1 MOL21 0.0000 ****
109 SI13 -2.2550 16.0410 7.2070 Si 1 MOL21 0.0000 ****
110 SI14 0.0000 17.0490 9.0090 Si 1 MOL21 0.0000 ****
111 SI15 -2.0000 18.4970 5.4050 Si 1 MOL21 0.0000 ****
112 O37 1.1390 16.1140 9.6530 oh 1 MOL21 0.0000 ****
113 O38 0.6210 17.9790 7.8510 oh 1 MOL21 0.0000 ****
114 SI16 2.5940 14.9360 9.2750 Si 1 MOL21 0.0000 ****
115 O39 2.6720 15.2600 7.3940 oh 1 MOL21 0.0000 ****
116 C16 3.7190 15.6120 6.4090 c3 1 MOL21 0.0000 ****
117 O40 2.5660 19.0840 5.6200 oh 1 MOL21 0.0000 ****
118 C17 3.1460 18.5010 6.8500 c3 1 MOL21 0.0000 ****
119 C18 4.0000 18.5900 8.8270 c3 1 MOL21 0.0000 ****
120 C19 5.1650 18.1130 9.7150 c3 1 MOL21 0.0000 ****
121 C20 6.2100 18.5000 8.6520 c3 1 MOL21 0.0000 ****
122 N4 7.6360 18.1850 9.0360 n3 1 MOL21 0.0000 ****
123 H43 4.2610 18.7350 6.8930 ho 1 MOL21 0.0000 ****
124 H44 2.9950 17.3710 6.8430 ho 1 MOL21 0.0000 ****
125 H45 2.6290 18.9480 7.7630 ho 1 MOL21 0.0000 ****
126 H46 3.2290 16.0250 5.4660 ho 1 MOL21 0.0000 ****
127 H47 4.3230 19.5950 6.1480 ho 1 MOL21 0.0000 ****
128 H48 4.4100 16.4020 6.8550 ho 1 MOL21 0.0000 ****
129 H49 4.4760 18.9780 7.8660 ho 1 MOL21 0.0000 ****
130 H50 3.5380 17.5820 8.5630 ho 1 MOL21 0.0000 ****
131 H51 5.1330 16.9880 9.8960 ho 1 MOL21 0.0000 ****
132 H52 5.1670 18.7050 10.6890 ho 1 MOL21 0.0000 ****
133 H53 6.1260 19.6180 8.4490 ho 1 MOL21 0.0000 ****
134 H54 5.9940 17.9370 7.6840 ho 1 MOL21 0.0000 ****
135 H55 7.7070 17.1250 9.3580 ho 1 MOL21 0.0000 ****
136 H56 7.9500 18.8470 9.8690 ho 1 MOL21 0.0000 ****
137 O41 -2.4950 22.4070 6.5620 oh 1 MOL21 0.0000 ****
138 O42 -1.1390 21.0270 8.3640 oh 1 MOL21 0.0000 ****
139 O43 -0.6210 22.8920 10.1660 oh 1 MOL21 0.0000 ****
140 O44 -3.1160 23.4830 9.6530 oh 1 MOL21 0.0000 ****
141 O45 -3.6340 20.4350 7.8510 oh 1 MOL21 0.0000 ****
142 O46 -1.7600 19.9510 6.0500 oh 1 MOL21 0.0000 ****
143 SI17 -2.2550 20.9540 7.2070 Si 1 MOL21 0.0000 ****
144 SI18 0.0000 21.9620 9.0090 Si 1 MOL21 0.0000 ****
145 SI19 -2.0000 23.4100 5.4050 Si 1 MOL21 0.0000 ****
146 O47 1.1390 21.0270 9.6530 oh 1 MOL21 0.0000 ****
147 O48 0.6210 22.8920 7.8510 oh 1 MOL21 0.0000 ****
148 SI20 2.5940 19.8490 9.2750 Si 1 MOL21 0.0000 ****
149 O49 2.6720 20.1730 7.3940 oh 1 MOL21 0.0000 ****
150 C21 3.7190 20.5250 6.4090 c3 1 MOL21 0.0000 ****
151 O50 2.5660 23.9970 5.6200 oh 1 MOL21 0.0000 ****
152 C22 3.1460 23.4140 6.8500 c3 1 MOL21 0.0000 ****
153 C23 4.0000 23.5030 8.8270 c3 1 MOL21 0.0000 ****
154 C24 5.1650 23.0260 9.7150 c3 1 MOL21 0.0000 ****
155 C25 6.2100 23.4130 8.6520 c3 1 MOL21 0.0000 ****
156 N5 7.6360 23.0980 9.0360 n3 1 MOL21 0.0000 ****
157 H57 4.2610 23.6480 6.8930 ho 1 MOL21 0.0000 ****
158 H58 2.9950 22.2840 6.8430 ho 1 MOL21 0.0000 ****
159 H59 2.6290 23.8610 7.7630 ho 1 MOL21 0.0000 ****
160 H60 3.2290 20.9380 5.4660 ho 1 MOL21 0.0000 ****
161 H61 4.3230 24.5080 6.1480 ho 1 MOL21 0.0000 ****
162 H62 4.4100 21.3150 6.8550 ho 1 MOL21 0.0000 ****
163 H63 4.4760 23.8910 7.8660 ho 1 MOL21 0.0000 ****
164 H64 3.5380 22.4950 8.5630 ho 1 MOL21 0.0000 ****
165 H65 5.1330 21.9010 9.8960 ho 1 MOL21 0.0000 ****
166 H66 5.1670 23.6180 10.6890 ho 1 MOL21 0.0000 ****
167 H67 6.1260 24.5310 8.4490 ho 1 MOL21 0.0000 ****
168 H68 5.9940 22.8500 7.6840 ho 1 MOL21 0.0000 ****
169 H69 7.7070 22.0380 9.3580 ho 1 MOL21 0.0000 ****
170 H70 7.9500 23.7600 9.8690 ho 1 MOL21 0.0000 ****
171 O51 -2.4950 27.3200 6.5620 oh 1 MOL21 0.0000 ****
172 O52 -1.1390 25.9400 8.3640 oh 1 MOL21 0.0000 ****
173 O53 -0.6210 27.8050 10.1660 oh 1 MOL21 0.0000 ****
174 O54 -3.1160 28.3960 9.6530 oh 1 MOL21 0.0000 ****
175 O55 -3.6340 25.3480 7.8510 oh 1 MOL21 0.0000 ****
176 O56 -1.7600 24.8640 6.0500 oh 1 MOL21 0.0000 ****
177 SI21 -2.2550 25.8670 7.2070 Si 1 MOL21 0.0000 ****
178 SI22 0.0000 26.8750 9.0090 Si 1 MOL21 0.0000 ****
179 SI23 -2.0000 28.3230 5.4050 Si 1 MOL21 0.0000 ****
180 O57 1.1390 25.9400 9.6530 oh 1 MOL21 0.0000 ****
181 O58 0.6210 27.8050 7.8510 oh 1 MOL21 0.0000 ****
182 SI24 2.5940 24.7620 9.2750 Si 1 MOL21 0.0000 ****
183 O59 2.6720 25.0860 7.3940 oh 1 MOL21 0.0000 ****
184 C26 3.7190 25.4380 6.4090 c3 1 MOL21 0.0000 ****
185 O60 2.5660 28.9100 5.6200 oh 1 MOL21 0.0000 ****
186 C27 3.1460 28.3270 6.8500 c3 1 MOL21 0.0000 ****
187 C28 4.0000 28.4160 8.8270 c3 1 MOL21 0.0000 ****
188 C29 5.1650 27.9390 9.7150 c3 1 MOL21 0.0000 ****
189 C30 6.2100 28.3260 8.6520 c3 1 MOL21 0.0000 ****
190 N6 7.6360 28.0110 9.0360 n3 1 MOL21 0.0000 ****
191 H71 4.2610 28.5610 6.8930 ho 1 MOL21 0.0000 ****
192 H72 2.9950 27.1970 6.8430 ho 1 MOL21 0.0000 ****
193 H73 2.6290 28.7740 7.7630 ho 1 MOL21 0.0000 ****
194 H74 3.2290 25.8510 5.4660 ho 1 MOL21 0.0000 ****
195 H75 4.3230 29.4210 6.1480 ho 1 MOL21 0.0000 ****
196 H76 4.4100 26.2280 6.8550 ho 1 MOL21 0.0000 ****
197 H77 4.4760 28.8040 7.8660 ho 1 MOL21 0.0000 ****
198 H78 3.5380 27.4080 8.5630 ho 1 MOL21 0.0000 ****
199 H79 5.1330 26.8140 9.8960 ho 1 MOL21 0.0000 ****
200 H80 5.1670 28.5310 10.6890 ho 1 MOL21 0.0000 ****
201 H81 6.1260 29.4440 8.4490 ho 1 MOL21 0.0000 ****
202 H82 5.9940 27.7630 7.6840 ho 1 MOL21 0.0000 ****
203 H83 7.7070 26.9510 9.3580 ho 1 MOL21 0.0000 ****
204 H84 7.9500 28.6730 9.8690 ho 1 MOL21 0.0000 ****
205 O61 -2.4950 32.2330 6.5620 oh 1 MOL21 0.0000 ****
206 O62 -1.1390 30.8530 8.3640 oh 1 MOL21 0.0000 ****
207 O63 -0.6210 32.7180 10.1660 oh 1 MOL21 0.0000 ****
208 O64 -3.1160 33.3090 9.6530 oh 1 MOL21 0.0000 ****
209 O65 -3.6340 30.2610 7.8510 oh 1 MOL21 0.0000 ****
210 O66 -1.7600 29.7770 6.0500 oh 1 MOL21 0.0000 ****
211 SI25 -2.2550 30.7800 7.2070 Si 1 MOL21 0.0000 ****
212 SI26 0.0000 31.7880 9.0090 Si 1 MOL21 0.0000 ****
213 SI27 -2.0000 33.2360 5.4050 Si 1 MOL21 0.0000 ****
214 O67 1.1390 30.8530 9.6530 oh 1 MOL21 0.0000 ****
215 O68 0.6210 32.7180 7.8510 oh 1 MOL21 0.0000 ****
216 SI28 2.5940 29.6750 9.2750 Si 1 MOL21 0.0000 ****
217 O69 2.6720 29.9990 7.3940 oh 1 MOL21 0.0000 ****
218 C31 3.7190 30.3510 6.4090 c3 1 MOL21 0.0000 ****
219 O70 2.5660 33.8230 5.6200 oh 1 MOL21 0.0000 ****
220 C32 3.1460 33.2400 6.8500 c3 1 MOL21 0.0000 ****
221 C33 4.0000 33.3290 8.8270 c3 1 MOL21 0.0000 ****
222 C34 5.1650 32.8520 9.7150 c3 1 MOL21 0.0000 ****
223 C35 6.2100 33.2390 8.6520 c3 1 MOL21 0.0000 ****
224 N7 7.6360 32.9240 9.0360 n3 1 MOL21 0.0000 ****
225 H85 4.2610 33.4740 6.8930 ho 1 MOL21 0.0000 ****
226 H86 2.9950 32.1100 6.8430 ho 1 MOL21 0.0000 ****
227 H87 2.6290 33.6870 7.7630 ho 1 MOL21 0.0000 ****
228 H88 3.2290 30.7640 5.4660 ho 1 MOL21 0.0000 ****
229 H89 4.3230 34.3340 6.1480 ho 1 MOL21 0.0000 ****
230 H90 4.4100 31.1410 6.8550 ho 1 MOL21 0.0000 ****
231 H91 4.4760 33.7170 7.8660 ho 1 MOL21 0.0000 ****
232 H92 3.5380 32.3210 8.5630 ho 1 MOL21 0.0000 ****
233 H93 5.1330 31.7270 9.8960 ho 1 MOL21 0.0000 ****
234 H94 5.1670 33.4440 10.6890 ho 1 MOL21 0.0000 ****
235 H95 6.1260 34.3570 8.4490 ho 1 MOL21 0.0000 ****
236 H96 5.9940 32.6760 7.6840 ho 1 MOL21 0.0000 ****
237 H97 7.7070 31.8640 9.3580 ho 1 MOL21 0.0000 ****
238 H98 7.9500 33.5860 9.8690 ho 1 MOL21 0.0000 ****
239 O71 -2.4950 37.1460 6.5620 oh 1 MOL21 0.0000 ****
240 O72 -1.1390 35.7660 8.3640 oh 1 MOL21 0.0000 ****
241 O73 -0.6210 37.6310 10.1660 oh 1 MOL21 0.0000 ****
242 O74 -3.1160 38.2220 9.6530 oh 1 MOL21 0.0000 ****
243 O75 -3.6340 35.1740 7.8510 oh 1 MOL21 0.0000 ****
244 O76 -1.7600 34.6900 6.0500 oh 1 MOL21 0.0000 ****
245 SI29 -2.2550 35.6930 7.2070 Si 1 MOL21 0.0000 ****
246 SI30 0.0000 36.7010 9.0090 Si 1 MOL21 0.0000 ****
247 SI31 -2.0000 38.1490 5.4050 Si 1 MOL21 0.0000 ****
248 O77 1.1390 35.7660 9.6530 oh 1 MOL21 0.0000 ****
249 O78 0.6210 37.6310 7.8510 oh 1 MOL21 0.0000 ****
250 SI32 2.5940 34.5880 9.2750 Si 1 MOL21 0.0000 ****
251 O79 2.6720 34.9120 7.3940 oh 1 MOL21 0.0000 ****
252 C36 3.7190 35.2640 6.4090 c3 1 MOL21 0.0000 ****
253 O80 2.5660 38.7360 5.6200 oh 1 MOL21 0.0000 ****
254 C37 3.1460 38.1530 6.8500 c3 1 MOL21 0.0000 ****
255 C38 4.0000 38.2420 8.8270 c3 1 MOL21 0.0000 ****
256 C39 5.1650 37.7650 9.7150 c3 1 MOL21 0.0000 ****
257 C40 6.2100 38.1520 8.6520 c3 1 MOL21 0.0000 ****
258 N8 7.6360 37.8370 9.0360 n3 1 MOL21 0.0000 ****
259 H99 4.2610 38.3870 6.8930 ho 1 MOL21 0.0000 ****
260 H100 2.9950 37.0230 6.8430 ho 1 MOL21 0.0000 ****
261 H101 2.6290 38.6000 7.7630 ho 1 MOL21 0.0000 ****
262 H102 3.2290 35.6770 5.4660 ho 1 MOL21 0.0000 ****
263 H103 4.3230 39.2470 6.1480 ho 1 MOL21 0.0000 ****
264 H104 4.4100 36.0540 6.8550 ho 1 MOL21 0.0000 ****
265 H105 4.4760 38.6300 7.8660 ho 1 MOL21 0.0000 ****
266 H106 3.5380 37.2340 8.5630 ho 1 MOL21 0.0000 ****
267 H107 5.1330 36.6400 9.8960 ho 1 MOL21 0.0000 ****
268 H108 5.1670 38.3570 10.6890 ho 1 MOL21 0.0000 ****
269 H109 6.1260 39.2700 8.4490 ho 1 MOL21 0.0000 ****
270 H110 5.9940 37.5890 7.6840 ho 1 MOL21 0.0000 ****
271 H111 7.7070 36.7770 9.3580 ho 1 MOL21 0.0000 ****
272 H112 7.9500 38.4990 9.8690 ho 1 MOL21 0.0000 ****
273 O81 -2.4950 42.0590 6.5620 oh 1 MOL21 0.0000 ****
274 O82 -1.1390 40.6790 8.3640 oh 1 MOL21 0.0000 ****
275 O83 -0.6210 42.5440 10.1660 oh 1 MOL21 0.0000 ****
276 O84 -3.1160 43.1350 9.6530 oh 1 MOL21 0.0000 ****
277 O85 -3.6340 40.0870 7.8510 oh 1 MOL21 0.0000 ****
278 O86 -1.7600 39.6030 6.0500 oh 1 MOL21 0.0000 ****
279 SI33 -2.2550 40.6060 7.2070 Si 1 MOL21 0.0000 ****
280 SI34 0.0000 41.6140 9.0090 Si 1 MOL21 0.0000 ****
281 SI35 -2.0000 43.0620 5.4050 Si 1 MOL21 0.0000 ****
282 O87 1.1390 40.6790 9.6530 oh 1 MOL21 0.0000 ****
283 O88 0.6210 42.5440 7.8510 oh 1 MOL21 0.0000 ****
284 SI36 2.5940 39.5010 9.2750 Si 1 MOL21 0.0000 ****
285 O89 2.6720 39.8250 7.3940 oh 1 MOL21 0.0000 ****
286 C41 3.7190 40.1770 6.4090 c3 1 MOL21 0.0000 ****
287 O90 2.5660 43.6490 5.6200 oh 1 MOL21 0.0000 ****
288 C42 3.1460 43.0660 6.8500 c3 1 MOL21 0.0000 ****
289 C43 4.0000 43.1550 8.8270 c3 1 MOL21 0.0000 ****
290 C44 5.1650 42.6780 9.7150 c3 1 MOL21 0.0000 ****
291 C45 6.2100 43.0650 8.6520 c3 1 MOL21 0.0000 ****
292 N9 7.6360 42.7500 9.0360 n3 1 MOL21 0.0000 ****
293 H113 4.2610 43.3000 6.8930 ho 1 MOL21 0.0000 ****
294 H114 2.9950 41.9360 6.8430 ho 1 MOL21 0.0000 ****
295 H115 2.6290 43.5130 7.7630 ho 1 MOL21 0.0000 ****
296 H116 3.2290 40.5900 5.4660 ho 1 MOL21 0.0000 ****
297 H117 4.3230 44.1600 6.1480 ho 1 MOL21 0.0000 ****
298 H118 4.4100 40.9670 6.8550 ho 1 MOL21 0.0000 ****
299 H119 4.4760 43.5430 7.8660 ho 1 MOL21 0.0000 ****
300 H120 3.5380 42.1470 8.5630 ho 1 MOL21 0.0000 ****
301 H121 5.1330 41.5530 9.8960 ho 1 MOL21 0.0000 ****
302 H122 5.1670 43.2700 10.6890 ho 1 MOL21 0.0000 ****
303 H123 6.1260 44.1830 8.4490 ho 1 MOL21 0.0000 ****
304 H124 5.9940 42.5020 7.6840 ho 1 MOL21 0.0000 ****
305 H125 7.7070 41.6900 9.3580 ho 1 MOL21 0.0000 ****
306 H126 7.9500 43.4120 9.8690 ho 1 MOL21 0.0000 ****
307 O91 -2.4950 46.9720 6.5620 oh 1 MOL21 0.0000 ****
308 O92 -1.1390 45.5920 8.3640 oh 1 MOL21 0.0000 ****
309 O93 -0.6210 47.4570 10.1660 oh 1 MOL21 0.0000 ****
310 O94 -3.1160 48.0480 9.6530 oh 1 MOL21 0.0000 ****
311 O95 -3.6340 45.0000 7.8510 oh 1 MOL21 0.0000 ****
312 O96 -1.7600 44.5160 6.0500 oh 1 MOL21 0.0000 ****
313 SI37 -2.2550 45.5190 7.2070 Si 1 MOL21 0.0000 ****
314 SI38 0.0000 46.5270 9.0090 Si 1 MOL21 0.0000 ****
315 SI39 -2.0000 47.9750 5.4050 Si 1 MOL21 0.0000 ****
316 O97 1.1390 45.5920 9.6530 oh 1 MOL21 0.0000 ****
317 O98 0.6210 47.4570 7.8510 oh 1 MOL21 0.0000 ****
318 SI40 2.5940 44.4140 9.2750 Si 1 MOL21 0.0000 ****
319 O99 2.6720 44.7380 7.3940 oh 1 MOL21 0.0000 ****
320 C46 3.7190 45.0900 6.4090 c3 1 MOL21 0.0000 ****
321 O100 2.5660 48.5620 5.6200 oh 1 MOL21 0.0000 ****
322 C47 3.1460 47.9790 6.8500 c3 1 MOL21 0.0000 ****
323 C48 4.0000 48.0680 8.8270 c3 1 MOL21 0.0000 ****
324 C49 5.1650 47.5910 9.7150 c3 1 MOL21 0.0000 ****
325 C50 6.2100 47.9780 8.6520 c3 1 MOL21 0.0000 ****
326 N10 7.6360 47.6630 9.0360 n3 1 MOL21 0.0000 ****
327 H127 4.2610 48.2130 6.8930 ho 1 MOL21 0.0000 ****
328 H128 2.9950 46.8490 6.8430 ho 1 MOL21 0.0000 ****
329 H129 2.6290 48.4260 7.7630 ho 1 MOL21 0.0000 ****
330 H130 3.2290 45.5030 5.4660 ho 1 MOL21 0.0000 ****
331 H131 4.3230 49.0730 6.1480 ho 1 MOL21 0.0000 ****
332 H132 4.4100 45.8800 6.8550 ho 1 MOL21 0.0000 ****
333 H133 4.4760 48.4560 7.8660 ho 1 MOL21 0.0000 ****
334 H134 3.5380 47.0600 8.5630 ho 1 MOL21 0.0000 ****
335 H135 5.1330 46.4660 9.8960 ho 1 MOL21 0.0000 ****
336 H136 5.1670 48.1830 10.6890 ho 1 MOL21 0.0000 ****
337 H137 6.1260 49.0960 8.4490 ho 1 MOL21 0.0000 ****
338 H138 5.9940 47.4150 7.6840 ho 1 MOL21 0.0000 ****
339 H139 7.7070 46.6030 9.3580 ho 1 MOL21 0.0000 ****
340 H140 7.9500 48.3250 9.8690 ho 1 MOL21 0.0000 ****
341 O101 -2.4950 2.7550 11.9680 oh 1 MOL21 0.0000 ****
342 O102 -1.1390 1.3750 13.7690 oh 1 MOL21 0.0000 ****
343 O103 -0.6210 3.2400 15.5710 oh 1 MOL21 0.0000 ****
344 O104 -3.1160 3.8310 15.0580 oh 1 MOL21 0.0000 ****
345 O105 -3.6340 0.7830 13.2570 oh 1 MOL21 0.0000 ****
346 O106 -1.7600 0.2990 11.4550 oh 1 MOL21 0.0000 ****
347 SI41 -2.2550 1.3020 12.6120 Si 1 MOL21 0.0000 ****
348 SI42 0.0000 2.3100 14.4140 Si 1 MOL21 0.0000 ****
349 SI43 -2.0000 3.7580 10.8100 Si 1 MOL21 0.0000 ****
350 O107 1.1390 1.3750 15.0580 oh 1 MOL21 0.0000 ****
351 O108 0.6210 3.2400 13.2570 oh 1 MOL21 0.0000 ****
352 SI44 2.5940 0.1970 14.6800 Si 1 MOL21 0.0000 ****
353 O109 2.6720 0.5210 12.8000 oh 1 MOL21 0.0000 ****
354 C51 3.7190 0.8730 11.8140 c3 1 MOL21 0.0000 ****
355 O110 2.5660 4.3450 11.0250 oh 1 MOL21 0.0000 ****
356 C52 3.1460 3.7620 12.2560 c3 1 MOL21 0.0000 ****
357 C53 4.0000 3.8510 14.2320 c3 1 MOL21 0.0000 ****
358 C54 5.1650 3.3740 15.1200 c3 1 MOL21 0.0000 ****
359 C55 6.2100 3.7610 14.0570 c3 1 MOL21 0.0000 ****
360 N11 7.6360 3.4460 14.4410 n3 1 MOL21 0.0000 ****
361 H141 4.2610 3.9960 12.2980 ho 1 MOL21 0.0000 ****
362 H142 2.9950 2.6320 12.2490 ho 1 MOL21 0.0000 ****
363 H143 2.6290 4.2090 13.1680 ho 1 MOL21 0.0000 ****
364 H144 3.2290 1.2860 10.8710 ho 1 MOL21 0.0000 ****
365 H145 4.3230 4.8560 11.5530 ho 1 MOL21 0.0000 ****
366 H146 4.4100 1.6630 12.2600 ho 1 MOL21 0.0000 ****
367 H147 4.4760 4.2390 13.2720 ho 1 MOL21 0.0000 ****
368 H148 3.5380 2.8430 13.9690 ho 1 MOL21 0.0000 ****
369 H149 5.1330 2.2490 15.3010 ho 1 MOL21 0.0000 ****
370 H150 5.1670 3.9660 16.0940 ho 1 MOL21 0.0000 ****
371 H151 6.1260 4.8790 13.8540 ho 1 MOL21 0.0000 ****
372 H152 5.9940 3.1980 13.0900 ho 1 MOL21 0.0000 ****
373 H153 7.7070 2.3860 14.7630 ho 1 MOL21 0.0000 ****
374 H154 7.9500 4.1080 15.2740 ho 1 MOL21 0.0000 ****
375 O111 -2.4950 7.6680 11.9680 oh 1 MOL21 0.0000 ****
376 O112 -1.1390 6.2880 13.7690 oh 1 MOL21 0.0000 ****
377 O113 -0.6210 8.1530 15.5710 oh 1 MOL21 0.0000 ****
378 O114 -3.1160 8.7440 15.0580 oh 1 MOL21 0.0000 ****
379 O115 -3.6340 5.6960 13.2570 oh 1 MOL21 0.0000 ****
380 O116 -1.7600 5.2120 11.4550 oh 1 MOL21 0.0000 ****
381 SI45 -2.2550 6.2150 12.6120 Si 1 MOL21 0.0000 ****
382 SI46 0.0000 7.2230 14.4140 Si 1 MOL21 0.0000 ****
383 SI47 -2.0000 8.6710 10.8100 Si 1 MOL21 0.0000 ****
384 O117 1.1390 6.2880 15.0580 oh 1 MOL21 0.0000 ****
385 O118 0.6210 8.1530 13.2570 oh 1 MOL21 0.0000 ****
386 SI48 2.5940 5.1100 14.6800 Si 1 MOL21 0.0000 ****
387 O119 2.6720 5.4340 12.8000 oh 1 MOL21 0.0000 ****
388 C56 3.7190 5.7860 11.8140 c3 1 MOL21 0.0000 ****
389 O120 2.5660 9.2580 11.0250 oh 1 MOL21 0.0000 ****
390 C57 3.1460 8.6750 12.2560 c3 1 MOL21 0.0000 ****
391 C58 4.0000 8.7640 14.2320 c3 1 MOL21 0.0000 ****
392 C59 5.1650 8.2870 15.1200 c3 1 MOL21 0.0000 ****
393 C60 6.2100 8.6740 14.0570 c3 1 MOL21 0.0000 ****
394 N12 7.6360 8.3590 14.4410 n3 1 MOL21 0.0000 ****
395 H155 4.2610 8.9090 12.2980 ho 1 MOL21 0.0000 ****
396 H156 2.9950 7.5450 12.2490 ho 1 MOL21 0.0000 ****
397 H157 2.6290 9.1220 13.1680 ho 1 MOL21 0.0000 ****
398 H158 3.2290 6.1990 10.8710 ho 1 MOL21 0.0000 ****
399 H159 4.3230 9.7690 11.5530 ho 1 MOL21 0.0000 ****
400 H160 4.4100 6.5760 12.2600 ho 1 MOL21 0.0000 ****
401 H161 4.4760 9.1520 13.2720 ho 1 MOL21 0.0000 ****
402 H162 3.5380 7.7560 13.9690 ho 1 MOL21 0.0000 ****
403 H163 5.1330 7.1620 15.3010 ho 1 MOL21 0.0000 ****
404 H164 5.1670 8.8790 16.0940 ho 1 MOL21 0.0000 ****
405 H165 6.1260 9.7920 13.8540 ho 1 MOL21 0.0000 ****
406 H166 5.9940 8.1110 13.0900 ho 1 MOL21 0.0000 ****
407 H167 7.7070 7.2990 14.7630 ho 1 MOL21 0.0000 ****
408 H168 7.9500 9.0210 15.2740 ho 1 MOL21 0.0000 ****
409 O121 -2.4950 12.5810 11.9680 oh 1 MOL21 0.0000 ****
410 O122 -1.1390 11.2010 13.7690 oh 1 MOL21 0.0000 ****
411 O123 -0.6210 13.0660 15.5710 oh 1 MOL21 0.0000 ****
412 O124 -3.1160 13.6570 15.0580 oh 1 MOL21 0.0000 ****
413 O125 -3.6340 10.6090 13.2570 oh 1 MOL21 0.0000 ****
414 O126 -1.7600 10.1250 11.4550 oh 1 MOL21 0.0000 ****
415 SI49 -2.2550 11.1280 12.6120 Si 1 MOL21 0.0000 ****
416 SI50 0.0000 12.1360 14.4140 Si 1 MOL21 0.0000 ****
417 SI51 -2.0000 13.5840 10.8100 Si 1 MOL21 0.0000 ****
418 O127 1.1390 11.2010 15.0580 oh 1 MOL21 0.0000 ****
419 O128 0.6210 13.0660 13.2570 oh 1 MOL21 0.0000 ****
420 SI52 2.5940 10.0230 14.6800 Si 1 MOL21 0.0000 ****
421 O129 2.6720 10.3470 12.8000 oh 1 MOL21 0.0000 ****
422 C61 3.7190 10.6990 11.8140 c3 1 MOL21 0.0000 ****
423 O130 2.5660 14.1710 11.0250 oh 1 MOL21 0.0000 ****
424 C62 3.1460 13.5880 12.2560 c3 1 MOL21 0.0000 ****
425 C63 4.0000 13.6770 14.2320 c3 1 MOL21 0.0000 ****
426 C64 5.1650 13.2000 15.1200 c3 1 MOL21 0.0000 ****
427 C65 6.2100 13.5870 14.0570 c3 1 MOL21 0.0000 ****
428 N13 7.6360 13.2720 14.4410 n3 1 MOL21 0.0000 ****
429 H169 4.2610 13.8220 12.2980 ho 1 MOL21 0.0000 ****
430 H170 2.9950 12.4580 12.2490 ho 1 MOL21 0.0000 ****
431 H171 2.6290 14.0350 13.1680 ho 1 MOL21 0.0000 ****
432 H172 3.2290 11.1120 10.8710 ho 1 MOL21 0.0000 ****
433 H173 4.3230 14.6820 11.5530 ho 1 MOL21 0.0000 ****
434 H174 4.4100 11.4890 12.2600 ho 1 MOL21 0.0000 ****
435 H175 4.4760 14.0650 13.2720 ho 1 MOL21 0.0000 ****
436 H176 3.5380 12.6690 13.9690 ho 1 MOL21 0.0000 ****
437 H177 5.1330 12.0750 15.3010 ho 1 MOL21 0.0000 ****
438 H178 5.1670 13.7920 16.0940 ho 1 MOL21 0.0000 ****
439 H179 6.1260 14.7050 13.8540 ho 1 MOL21 0.0000 ****
440 H180 5.9940 13.0240 13.0900 ho 1 MOL21 0.0000 ****
441 H181 7.7070 12.2120 14.7630 ho 1 MOL21 0.0000 ****
442 H182 7.9500 13.9340 15.2740 ho 1 MOL21 0.0000 ****
443 O131 -2.4950 17.4940 11.9680 oh 1 MOL21 0.0000 ****
444 O132 -1.1390 16.1140 13.7690 oh 1 MOL21 0.0000 ****
445 O133 -0.6210 17.9790 15.5710 oh 1 MOL21 0.0000 ****
446 O134 -3.1160 18.5700 15.0580 oh 1 MOL21 0.0000 ****
447 O135 -3.6340 15.5220 13.2570 oh 1 MOL21 0.0000 ****
448 O136 -1.7600 15.0380 11.4550 oh 1 MOL21 0.0000 ****
449 SI53 -2.2550 16.0410 12.6120 Si 1 MOL21 0.0000 ****
450 SI54 0.0000 17.0490 14.4140 Si 1 MOL21 0.0000 ****
451 SI55 -2.0000 18.4970 10.8100 Si 1 MOL21 0.0000 ****
452 O137 1.1390 16.1140 15.0580 oh 1 MOL21 0.0000 ****
453 O138 0.6210 17.9790 13.2570 oh 1 MOL21 0.0000 ****
454 SI56 2.5940 14.9360 14.6800 Si 1 MOL21 0.0000 ****
455 O139 2.6720 15.2600 12.8000 oh 1 MOL21 0.0000 ****
456 C66 3.7190 15.6120 11.8140 c3 1 MOL21 0.0000 ****
457 O140 2.5660 19.0840 11.0250 oh 1 MOL21 0.0000 ****
458 C67 3.1460 18.5010 12.2560 c3 1 MOL21 0.0000 ****
459 C68 4.0000 18.5900 14.2320 c3 1 MOL21 0.0000 ****
460 C69 5.1650 18.1130 15.1200 c3 1 MOL21 0.0000 ****
461 C70 6.2100 18.5000 14.0570 c3 1 MOL21 0.0000 ****
462 N14 7.6360 18.1850 14.4410 n3 1 MOL21 0.0000 ****
463 H183 4.2610 18.7350 12.2980 ho 1 MOL21 0.0000 ****
464 H184 2.9950 17.3710 12.2490 ho 1 MOL21 0.0000 ****
465 H185 2.6290 18.9480 13.1680 ho 1 MOL21 0.0000 ****
466 H186 3.2290 16.0250 10.8710 ho 1 MOL21 0.0000 ****
467 H187 4.3230 19.5950 11.5530 ho 1 MOL21 0.0000 ****
468 H188 4.4100 16.4020 12.2600 ho 1 MOL21 0.0000 ****
469 H189 4.4760 18.9780 13.2720 ho 1 MOL21 0.0000 ****
470 H190 3.5380 17.5820 13.9690 ho 1 MOL21 0.0000 ****
471 H191 5.1330 16.9880 15.3010 ho 1 MOL21 0.0000 ****
472 H192 5.1670 18.7050 16.0940 ho 1 MOL21 0.0000 ****
473 H193 6.1260 19.6180 13.8540 ho 1 MOL21 0.0000 ****
474 H194 5.9940 17.9370 13.0900 ho 1 MOL21 0.0000 ****
475 H195 7.7070 17.1250 14.7630 ho 1 MOL21 0.0000 ****
476 H196 7.9500 18.8470 15.2740 ho 1 MOL21 0.0000 ****
477 O141 -2.4950 22.4070 11.9680 oh 1 MOL21 0.0000 ****
478 O142 -1.1390 21.0270 13.7690 oh 1 MOL21 0.0000 ****
479 O143 -0.6210 22.8920 15.5710 oh 1 MOL21 0.0000 ****
480 O144 -3.1160 23.4830 15.0580 oh 1 MOL21 0.0000 ****
481 O145 -3.6340 20.4350 13.2570 oh 1 MOL21 0.0000 ****
482 O146 -1.7600 19.9510 11.4550 oh 1 MOL21 0.0000 ****
483 SI57 -2.2550 20.9540 12.6120 Si 1 MOL21 0.0000 ****
484 SI58 0.0000 21.9620 14.4140 Si 1 MOL21 0.0000 ****
485 SI59 -2.0000 23.4100 10.8100 Si 1 MOL21 0.0000 ****
486 O147 1.1390 21.0270 15.0580 oh 1 MOL21 0.0000 ****
487 O148 0.6210 22.8920 13.2570 oh 1 MOL21 0.0000 ****
488 SI60 2.5940 19.8490 14.6800 Si 1 MOL21 0.0000 ****
489 O149 2.6720 20.1730 12.8000 oh 1 MOL21 0.0000 ****
490 C71 3.7190 20.5250 11.8140 c3 1 MOL21 0.0000 ****
491 O150 2.5660 23.9970 11.0250 oh 1 MOL21 0.0000 ****
492 C72 3.1460 23.4140 12.2560 c3 1 MOL21 0.0000 ****
493 C73 4.0000 23.5030 14.2320 c3 1 MOL21 0.0000 ****
494 C74 5.1650 23.0260 15.1200 c3 1 MOL21 0.0000 ****
495 C75 6.2100 23.4130 14.0570 c3 1 MOL21 0.0000 ****
496 N15 7.6360 23.0980 14.4410 n3 1 MOL21 0.0000 ****
497 H197 4.2610 23.6480 12.2980 ho 1 MOL21 0.0000 ****
498 H198 2.9950 22.2840 12.2490 ho 1 MOL21 0.0000 ****
499 H199 2.6290 23.8610 13.1680 ho 1 MOL21 0.0000 ****
500 H200 3.2290 20.9380 10.8710 ho 1 MOL21 0.0000 ****
501 H201 4.3230 24.5080 11.5530 ho 1 MOL21 0.0000 ****
502 H202 4.4100 21.3150 12.2600 ho 1 MOL21 0.0000 ****
503 H203 4.4760 23.8910 13.2720 ho 1 MOL21 0.0000 ****
504 H204 3.5380 22.4950 13.9690 ho 1 MOL21 0.0000 ****
505 H205 5.1330 21.9010 15.3010 ho 1 MOL21 0.0000 ****
506 H206 5.1670 23.6180 16.0940 ho 1 MOL21 0.0000 ****
507 H207 6.1260 24.5310 13.8540 ho 1 MOL21 0.0000 ****
508 H208 5.9940 22.8500 13.0900 ho 1 MOL21 0.0000 ****
509 H209 7.7070 22.0380 14.7630 ho 1 MOL21 0.0000 ****
510 H210 7.9500 23.7600 15.2740 ho 1 MOL21 0.0000 ****
511 O151 -2.4950 27.3200 11.9680 oh 1 MOL21 0.0000 ****
512 O152 -1.1390 25.9400 13.7690 oh 1 MOL21 0.0000 ****
513 O153 -0.6210 27.8050 15.5710 oh 1 MOL21 0.0000 ****
514 O154 -3.1160 28.3960 15.0580 oh 1 MOL21 0.0000 ****
515 O155 -3.6340 25.3480 13.2570 oh 1 MOL21 0.0000 ****
516 O156 -1.7600 24.8640 11.4550 oh 1 MOL21 0.0000 ****
517 SI61 -2.2550 25.8670 12.6120 Si 1 MOL21 0.0000 ****
518 SI62 0.0000 26.8750 14.4140 Si 1 MOL21 0.0000 ****
519 SI63 -2.0000 28.3230 10.8100 Si 1 MOL21 0.0000 ****
520 O157 1.1390 25.9400 15.0580 oh 1 MOL21 0.0000 ****
521 O158 0.6210 27.8050 13.2570 oh 1 MOL21 0.0000 ****
522 SI64 2.5940 24.7620 14.6800 Si 1 MOL21 0.0000 ****
523 O159 2.6720 25.0860 12.8000 oh 1 MOL21 0.0000 ****
524 C76 3.7190 25.4380 11.8140 c3 1 MOL21 0.0000 ****
525 O160 2.5660 28.9100 11.0250 oh 1 MOL21 0.0000 ****
526 C77 3.1460 28.3270 12.2560 c3 1 MOL21 0.0000 ****
527 C78 4.0000 28.4160 14.2320 c3 1 MOL21 0.0000 ****
528 C79 5.1650 27.9390 15.1200 c3 1 MOL21 0.0000 ****
529 C80 6.2100 28.3260 14.0570 c3 1 MOL21 0.0000 ****
530 N16 7.6360 28.0110 14.4410 n3 1 MOL21 0.0000 ****
531 H211 4.2610 28.5610 12.2980 ho 1 MOL21 0.0000 ****
532 H212 2.9950 27.1970 12.2490 ho 1 MOL21 0.0000 ****
533 H213 2.6290 28.7740 13.1680 ho 1 MOL21 0.0000 ****
534 H214 3.2290 25.8510 10.8710 ho 1 MOL21 0.0000 ****
535 H215 4.3230 29.4210 11.5530 ho 1 MOL21 0.0000 ****
536 H216 4.4100 26.2280 12.2600 ho 1 MOL21 0.0000 ****
537 H217 4.4760 28.8040 13.2720 ho 1 MOL21 0.0000 ****
538 H218 3.5380 27.4080 13.9690 ho 1 MOL21 0.0000 ****
539 H219 5.1330 26.8140 15.3010 ho 1 MOL21 0.0000 ****
540 H220 5.1670 28.5310 16.0940 ho 1 MOL21 0.0000 ****
541 H221 6.1260 29.4440 13.8540 ho 1 MOL21 0.0000 ****
542 H222 5.9940 27.7630 13.0900 ho 1 MOL21 0.0000 ****
543 H223 7.7070 26.9510 14.7630 ho 1 MOL21 0.0000 ****
544 H224 7.9500 28.6730 15.2740 ho 1 MOL21 0.0000 ****
545 O161 -2.4950 32.2330 11.9680 oh 1 MOL21 0.0000 ****
546 O162 -1.1390 30.8530 13.7690 oh 1 MOL21 0.0000 ****
547 O163 -0.6210 32.7180 15.5710 oh 1 MOL21 0.0000 ****
548 O164 -3.1160 33.3090 15.0580 oh 1 MOL21 0.0000 ****
549 O165 -3.6340 30.2610 13.2570 oh 1 MOL21 0.0000 ****
550 O166 -1.7600 29.7770 11.4550 oh 1 MOL21 0.0000 ****
551 SI65 -2.2550 30.7800 12.6120 Si 1 MOL21 0.0000 ****
552 SI66 0.0000 31.7880 14.4140 Si 1 MOL21 0.0000 ****
553 SI67 -2.0000 33.2360 10.8100 Si 1 MOL21 0.0000 ****
554 O167 1.1390 30.8530 15.0580 oh 1 MOL21 0.0000 ****
555 O168 0.6210 32.7180 13.2570 oh 1 MOL21 0.0000 ****
556 SI68 2.5940 29.6750 14.6800 Si 1 MOL21 0.0000 ****
557 O169 2.6720 29.9990 12.8000 oh 1 MOL21 0.0000 ****
558 C81 3.7190 30.3510 11.8140 c3 1 MOL21 0.0000 ****
559 O170 2.5660 33.8230 11.0250 oh 1 MOL21 0.0000 ****
560 C82 3.1460 33.2400 12.2560 c3 1 MOL21 0.0000 ****
561 C83 4.0000 33.3290 14.2320 c3 1 MOL21 0.0000 ****
562 C84 5.1650 32.8520 15.1200 c3 1 MOL21 0.0000 ****
563 C85 6.2100 33.2390 14.0570 c3 1 MOL21 0.0000 ****
564 N17 7.6360 32.9240 14.4410 n3 1 MOL21 0.0000 ****
565 H225 4.2610 33.4740 12.2980 ho 1 MOL21 0.0000 ****
566 H226 2.9950 32.1100 12.2490 ho 1 MOL21 0.0000 ****
567 H227 2.6290 33.6870 13.1680 ho 1 MOL21 0.0000 ****
568 H228 3.2290 30.7640 10.8710 ho 1 MOL21 0.0000 ****
569 H229 4.3230 34.3340 11.5530 ho 1 MOL21 0.0000 ****
570 H230 4.4100 31.1410 12.2600 ho 1 MOL21 0.0000 ****
571 H231 4.4760 33.7170 13.2720 ho 1 MOL21 0.0000 ****
572 H232 3.5380 32.3210 13.9690 ho 1 MOL21 0.0000 ****
573 H233 5.1330 31.7270 15.3010 ho 1 MOL21 0.0000 ****
574 H234 5.1670 33.4440 16.0940 ho 1 MOL21 0.0000 ****
575 H235 6.1260 34.3570 13.8540 ho 1 MOL21 0.0000 ****
576 H236 5.9940 32.6760 13.0900 ho 1 MOL21 0.0000 ****
577 H237 7.7070 31.8640 14.7630 ho 1 MOL21 0.0000 ****
578 H238 7.9500 33.5860 15.2740 ho 1 MOL21 0.0000 ****
579 O171 -2.4950 37.1460 11.9680 oh 1 MOL21 0.0000 ****
580 O172 -1.1390 35.7660 13.7690 oh 1 MOL21 0.0000 ****
581 O173 -0.6210 37.6310 15.5710 oh 1 MOL21 0.0000 ****
582 O174 -3.1160 38.2220 15.0580 oh 1 MOL21 0.0000 ****
583 O175 -3.6340 35.1740 13.2570 oh 1 MOL21 0.0000 ****
584 O176 -1.7600 34.6900 11.4550 oh 1 MOL21 0.0000 ****
585 SI69 -2.2550 35.6930 12.6120 Si 1 MOL21 0.0000 ****
586 SI70 0.0000 36.7010 14.4140 Si 1 MOL21 0.0000 ****
587 SI71 -2.0000 38.1490 10.8100 Si 1 MOL21 0.0000 ****
588 O177 1.1390 35.7660 15.0580 oh 1 MOL21 0.0000 ****
589 O178 0.6210 37.6310 13.2570 oh 1 MOL21 0.0000 ****
590 SI72 2.5940 34.5880 14.6800 Si 1 MOL21 0.0000 ****
591 O179 2.6720 34.9120 12.8000 oh 1 MOL21 0.0000 ****
592 C86 3.7190 35.2640 11.8140 c3 1 MOL21 0.0000 ****
593 O180 2.5660 38.7360 11.0250 oh 1 MOL21 0.0000 ****
594 C87 3.1460 38.1530 12.2560 c3 1 MOL21 0.0000 ****
595 C88 4.0000 38.2420 14.2320 c3 1 MOL21 0.0000 ****
596 C89 5.1650 37.7650 15.1200 c3 1 MOL21 0.0000 ****
597 C90 6.2100 38.1520 14.0570 c3 1 MOL21 0.0000 ****
598 N18 7.6360 37.8370 14.4410 n3 1 MOL21 0.0000 ****
599 H239 4.2610 38.3870 12.2980 ho 1 MOL21 0.0000 ****
600 H240 2.9950 37.0230 12.2490 ho 1 MOL21 0.0000 ****
601 H241 2.6290 38.6000 13.1680 ho 1 MOL21 0.0000 ****
602 H242 3.2290 35.6770 10.8710 ho 1 MOL21 0.0000 ****
603 H243 4.3230 39.2470 11.5530 ho 1 MOL21 0.0000 ****
604 H244 4.4100 36.0540 12.2600 ho 1 MOL21 0.0000 ****
605 H245 4.4760 38.6300 13.2720 ho 1 MOL21 0.0000 ****
606 H246 3.5380 37.2340 13.9690 ho 1 MOL21 0.0000 ****
607 H247 5.1330 36.6400 15.3010 ho 1 MOL21 0.0000 ****
608 H248 5.1670 38.3570 16.0940 ho 1 MOL21 0.0000 ****
609 H249 6.1260 39.2700 13.8540 ho 1 MOL21 0.0000 ****
610 H250 5.9940 37.5890 13.0900 ho 1 MOL21 0.0000 ****
611 H251 7.7070 36.7770 14.7630 ho 1 MOL21 0.0000 ****
612 H252 7.9500 38.4990 15.2740 ho 1 MOL21 0.0000 ****
613 O181 -2.4950 42.0590 11.9680 oh 1 MOL21 0.0000 ****
614 O182 -1.1390 40.6790 13.7690 oh 1 MOL21 0.0000 ****
615 O183 -0.6210 42.5440 15.5710 oh 1 MOL21 0.0000 ****
616 O184 -3.1160 43.1350 15.0580 oh 1 MOL21 0.0000 ****
617 O185 -3.6340 40.0870 13.2570 oh 1 MOL21 0.0000 ****
618 O186 -1.7600 39.6030 11.4550 oh 1 MOL21 0.0000 ****
619 SI73 -2.2550 40.6060 12.6120 Si 1 MOL21 0.0000 ****
620 SI74 0.0000 41.6140 14.4140 Si 1 MOL21 0.0000 ****
621 SI75 -2.0000 43.0620 10.8100 Si 1 MOL21 0.0000 ****
622 O187 1.1390 40.6790 15.0580 oh 1 MOL21 0.0000 ****
623 O188 0.6210 42.5440 13.2570 oh 1 MOL21 0.0000 ****
624 SI76 2.5940 39.5010 14.6800 Si 1 MOL21 0.0000 ****
625 O189 2.6720 39.8250 12.8000 oh 1 MOL21 0.0000 ****
626 C91 3.7190 40.1770 11.8140 c3 1 MOL21 0.0000 ****
627 O190 2.5660 43.6490 11.0250 oh 1 MOL21 0.0000 ****
628 C92 3.1460 43.0660 12.2560 c3 1 MOL21 0.0000 ****
629 C93 4.0000 43.1550 14.2320 c3 1 MOL21 0.0000 ****
630 C94 5.1650 42.6780 15.1200 c3 1 MOL21 0.0000 ****
631 C95 6.2100 43.0650 14.0570 c3 1 MOL21 0.0000 ****
632 N19 7.6360 42.7500 14.4410 n3 1 MOL21 0.0000 ****
633 H253 4.2610 43.3000 12.2980 ho 1 MOL21 0.0000 ****
634 H254 2.9950 41.9360 12.2490 ho 1 MOL21 0.0000 ****
635 H255 2.6290 43.5130 13.1680 ho 1 MOL21 0.0000 ****
636 H256 3.2290 40.5900 10.8710 ho 1 MOL21 0.0000 ****
637 H257 4.3230 44.1600 11.5530 ho 1 MOL21 0.0000 ****
638 H258 4.4100 40.9670 12.2600 ho 1 MOL21 0.0000 ****
639 H259 4.4760 43.5430 13.2720 ho 1 MOL21 0.0000 ****
640 H260 3.5380 42.1470 13.9690 ho 1 MOL21 0.0000 ****
641 H261 5.1330 41.5530 15.3010 ho 1 MOL21 0.0000 ****
642 H262 5.1670 43.2700 16.0940 ho 1 MOL21 0.0000 ****
643 H263 6.1260 44.1830 13.8540 ho 1 MOL21 0.0000 ****
644 H264 5.9940 42.5020 13.0900 ho 1 MOL21 0.0000 ****
645 H265 7.7070 41.6900 14.7630 ho 1 MOL21 0.0000 ****
646 H266 7.9500 43.4120 15.2740 ho 1 MOL21 0.0000 ****
647 O191 -2.4950 46.9720 11.9680 oh 1 MOL21 0.0000 ****
648 O192 -1.1390 45.5920 13.7690 oh 1 MOL21 0.0000 ****
649 O193 -0.6210 47.4570 15.5710 oh 1 MOL21 0.0000 ****
650 O194 -3.1160 48.0480 15.0580 oh 1 MOL21 0.0000 ****
651 O195 -3.6340 45.0000 13.2570 oh 1 MOL21 0.0000 ****
652 O196 -1.7600 44.5160 11.4550 oh 1 MOL21 0.0000 ****
653 SI77 -2.2550 45.5190 12.6120 Si 1 MOL21 0.0000 ****
654 SI78 0.0000 46.5270 14.4140 Si 1 MOL21 0.0000 ****
655 SI79 -2.0000 47.9750 10.8100 Si 1 MOL21 0.0000 ****
656 O197 1.1390 45.5920 15.0580 oh 1 MOL21 0.0000 ****
657 O198 0.6210 47.4570 13.2570 oh 1 MOL21 0.0000 ****
658 SI80 2.5940 44.4140 14.6800 Si 1 MOL21 0.0000 ****
659 O199 2.6720 44.7380 12.8000 oh 1 MOL21 0.0000 ****
660 C96 3.7190 45.0900 11.8140 c3 1 MOL21 0.0000 ****
661 O200 2.5660 48.5620 11.0250 oh 1 MOL21 0.0000 ****
662 C97 3.1460 47.9790 12.2560 c3 1 MOL21 0.0000 ****
663 C98 4.0000 48.0680 14.2320 c3 1 MOL21 0.0000 ****
664 C99 5.1650 47.5910 15.1200 c3 1 MOL21 0.0000 ****
665 C100 6.2100 47.9780 14.0570 c3 1 MOL21 0.0000 ****
666 N20 7.6360 47.6630 14.4410 n3 1 MOL21 0.0000 ****
667 H267 4.2610 48.2130 12.2980 ho 1 MOL21 0.0000 ****
668 H268 2.9950 46.8490 12.2490 ho 1 MOL21 0.0000 ****
669 H269 2.6290 48.4260 13.1680 ho 1 MOL21 0.0000 ****
670 H270 3.2290 45.5030 10.8710 ho 1 MOL21 0.0000 ****
671 H271 4.3230 49.0730 11.5530 ho 1 MOL21 0.0000 ****
672 H272 4.4100 45.8800 12.2600 ho 1 MOL21 0.0000 ****
673 H273 4.4760 48.4560 13.2720 ho 1 MOL21 0.0000 ****
674 H274 3.5380 47.0600 13.9690 ho 1 MOL21 0.0000 ****
675 H275 5.1330 46.4660 15.3010 ho 1 MOL21 0.0000 ****
676 H276 5.1670 48.1830 16.0940 ho 1 MOL21 0.0000 ****
677 H277 6.1260 49.0960 13.8540 ho 1 MOL21 0.0000 ****
678 H278 5.9940 47.4150 13.0900 ho 1 MOL21 0.0000 ****
679 H279 7.7070 46.6030 14.7630 ho 1 MOL21 0.0000 ****
680 H280 7.9500 48.3250 15.2740 ho 1 MOL21 0.0000 ****
681 O201 -2.4950 2.7550 17.3730 oh 1 MOL21 0.0000 ****
682 O202 -1.1390 1.3750 19.1750 oh 1 MOL21 0.0000 ****
683 O203 -0.6210 3.2400 20.9760 oh 1 MOL21 0.0000 ****
684 O204 -3.1160 3.8310 20.4640 oh 1 MOL21 0.0000 ****
685 O205 -3.6340 0.7830 18.6620 oh 1 MOL21 0.0000 ****
686 O206 -1.7600 0.2990 16.8600 oh 1 MOL21 0.0000 ****
687 SI81 -2.2550 1.3020 18.0170 Si 1 MOL21 0.0000 ****
688 SI82 0.0000 2.3100 19.8190 Si 1 MOL21 0.0000 ****
689 SI83 -2.0000 3.7580 16.2160 Si 1 MOL21 0.0000 ****
690 O207 1.1390 1.3750 20.4640 oh 1 MOL21 0.0000 ****
691 O208 0.6210 3.2400 18.6620 oh 1 MOL21 0.0000 ****
692 SI84 2.5940 0.1970 20.0850 Si 1 MOL21 0.0000 ****
693 O209 2.6720 0.5210 18.2050 oh 1 MOL21 0.0000 ****
694 C101 3.7190 0.8730 17.2200 c3 1 MOL21 0.0000 ****
695 O210 2.5660 4.3450 16.4300 oh 1 MOL21 0.0000 ****
696 C102 3.1460 3.7620 17.6610 c3 1 MOL21 0.0000 ****
697 C103 4.0000 3.8510 19.6370 c3 1 MOL21 0.0000 ****
698 C104 5.1650 3.3740 20.5250 c3 1 MOL21 0.0000 ****
699 C105 6.2100 3.7610 19.4620 c3 1 MOL21 0.0000 ****
700 N21 7.6360 3.4460 19.8460 n3 1 MOL21 0.0000 ****
701 H281 4.2610 3.9960 17.7030 ho 1 MOL21 0.0000 ****
702 H282 2.9950 2.6320 17.6540 ho 1 MOL21 0.0000 ****
703 H283 2.6290 4.2090 18.5730 ho 1 MOL21 0.0000 ****
704 H284 3.2290 1.2860 16.2760 ho 1 MOL21 0.0000 ****
705 H285 4.3230 4.8560 16.9580 ho 1 MOL21 0.0000 ****
706 H286 4.4100 1.6630 17.6660 ho 1 MOL21 0.0000 ****
707 H287 4.4760 4.2390 18.6770 ho 1 MOL21 0.0000 ****
708 H288 3.5380 2.8430 19.3740 ho 1 MOL21 0.0000 ****
709 H289 5.1330 2.2490 20.7060 ho 1 MOL21 0.0000 ****
710 H290 5.1670 3.9660 21.4990 ho 1 MOL21 0.0000 ****
711 H291 6.1260 4.8790 19.2590 ho 1 MOL21 0.0000 ****
712 H292 5.9940 3.1980 18.4950 ho 1 MOL21 0.0000 ****
713 H293 7.7070 2.3860 20.1690 ho 1 MOL21 0.0000 ****
714 H294 7.9500 4.1080 20.6800 ho 1 MOL21 0.0000 ****
715 O211 -2.4950 7.6680 17.3730 oh 1 MOL21 0.0000 ****
716 O212 -1.1390 6.2880 19.1750 oh 1 MOL21 0.0000 ****
717 O213 -0.6210 8.1530 20.9760 oh 1 MOL21 0.0000 ****
718 O214 -3.1160 8.7440 20.4640 oh 1 MOL21 0.0000 ****
719 O215 -3.6340 5.6960 18.6620 oh 1 MOL21 0.0000 ****
720 O216 -1.7600 5.2120 16.8600 oh 1 MOL21 0.0000 ****
721 SI85 -2.2550 6.2150 18.0170 Si 1 MOL21 0.0000 ****
722 SI86 0.0000 7.2230 19.8190 Si 1 MOL21 0.0000 ****
723 SI87 -2.0000 8.6710 16.2160 Si 1 MOL21 0.0000 ****
724 O217 1.1390 6.2880 20.4640 oh 1 MOL21 0.0000 ****
725 O218 0.6210 8.1530 18.6620 oh 1 MOL21 0.0000 ****
726 SI88 2.5940 5.1100 20.0850 Si 1 MOL21 0.0000 ****
727 O219 2.6720 5.4340 18.2050 oh 1 MOL21 0.0000 ****
728 C106 3.7190 5.7860 17.2200 c3 1 MOL21 0.0000 ****
729 O220 2.5660 9.2580 16.4300 oh 1 MOL21 0.0000 ****
730 C107 3.1460 8.6750 17.6610 c3 1 MOL21 0.0000 ****
731 C108 4.0000 8.7640 19.6370 c3 1 MOL21 0.0000 ****
732 C109 5.1650 8.2870 20.5250 c3 1 MOL21 0.0000 ****
733 C110 6.2100 8.6740 19.4620 c3 1 MOL21 0.0000 ****
734 N22 7.6360 8.3590 19.8460 n3 1 MOL21 0.0000 ****
735 H295 4.2610 8.9090 17.7030 ho 1 MOL21 0.0000 ****
736 H296 2.9950 7.5450 17.6540 ho 1 MOL21 0.0000 ****
737 H297 2.6290 9.1220 18.5730 ho 1 MOL21 0.0000 ****
738 H298 3.2290 6.1990 16.2760 ho 1 MOL21 0.0000 ****
739 H299 4.3230 9.7690 16.9580 ho 1 MOL21 0.0000 ****
740 H300 4.4100 6.5760 17.6660 ho 1 MOL21 0.0000 ****
741 H301 4.4760 9.1520 18.6770 ho 1 MOL21 0.0000 ****
742 H302 3.5380 7.7560 19.3740 ho 1 MOL21 0.0000 ****
743 H303 5.1330 7.1620 20.7060 ho 1 MOL21 0.0000 ****
744 H304 5.1670 8.8790 21.4990 ho 1 MOL21 0.0000 ****
745 H305 6.1260 9.7920 19.2590 ho 1 MOL21 0.0000 ****
746 H306 5.9940 8.1110 18.4950 ho 1 MOL21 0.0000 ****
747 H307 7.7070 7.2990 20.1690 ho 1 MOL21 0.0000 ****
748 H308 7.9500 9.0210 20.6800 ho 1 MOL21 0.0000 ****
749 O221 -2.4950 12.5810 17.3730 oh 1 MOL21 0.0000 ****
750 O222 -1.1390 11.2010 19.1750 oh 1 MOL21 0.0000 ****
751 O223 -0.6210 13.0660 20.9760 oh 1 MOL21 0.0000 ****
752 O224 -3.1160 13.6570 20.4640 oh 1 MOL21 0.0000 ****
753 O225 -3.6340 10.6090 18.6620 oh 1 MOL21 0.0000 ****
754 O226 -1.7600 10.1250 16.8600 oh 1 MOL21 0.0000 ****
755 SI89 -2.2550 11.1280 18.0170 Si 1 MOL21 0.0000 ****
756 SI90 0.0000 12.1360 19.8190 Si 1 MOL21 0.0000 ****
757 SI91 -2.0000 13.5840 16.2160 Si 1 MOL21 0.0000 ****
758 O227 1.1390 11.2010 20.4640 oh 1 MOL21 0.0000 ****
759 O228 0.6210 13.0660 18.6620 oh 1 MOL21 0.0000 ****
760 SI92 2.5940 10.0230 20.0850 Si 1 MOL21 0.0000 ****
761 O229 2.6720 10.3470 18.2050 oh 1 MOL21 0.0000 ****
762 C111 3.7190 10.6990 17.2200 c3 1 MOL21 0.0000 ****
763 O230 2.5660 14.1710 16.4300 oh 1 MOL21 0.0000 ****
764 C112 3.1460 13.5880 17.6610 c3 1 MOL21 0.0000 ****
765 C113 4.0000 13.6770 19.6370 c3 1 MOL21 0.0000 ****
766 C114 5.1650 13.2000 20.5250 c3 1 MOL21 0.0000 ****
767 C115 6.2100 13.5870 19.4620 c3 1 MOL21 0.0000 ****
768 N23 7.6360 13.2720 19.8460 n3 1 MOL21 0.0000 ****
769 H309 4.2610 13.8220 17.7030 ho 1 MOL21 0.0000 ****
770 H310 2.9950 12.4580 17.6540 ho 1 MOL21 0.0000 ****
771 H311 2.6290 14.0350 18.5730 ho 1 MOL21 0.0000 ****
772 H312 3.2290 11.1120 16.2760 ho 1 MOL21 0.0000 ****
773 H313 4.3230 14.6820 16.9580 ho 1 MOL21 0.0000 ****
774 H314 4.4100 11.4890 17.6660 ho 1 MOL21 0.0000 ****
775 H315 4.4760 14.0650 18.6770 ho 1 MOL21 0.0000 ****
776 H316 3.5380 12.6690 19.3740 ho 1 MOL21 0.0000 ****
777 H317 5.1330 12.0750 20.7060 ho 1 MOL21 0.0000 ****
778 H318 5.1670 13.7920 21.4990 ho 1 MOL21 0.0000 ****
779 H319 6.1260 14.7050 19.2590 ho 1 MOL21 0.0000 ****
780 H320 5.9940 13.0240 18.4950 ho 1 MOL21 0.0000 ****
781 H321 7.7070 12.2120 20.1690 ho 1 MOL21 0.0000 ****
782 H322 7.9500 13.9340 20.6800 ho 1 MOL21 0.0000 ****
783 O231 -2.4950 17.4940 17.3730 oh 1 MOL21 0.0000 ****
784 O232 -1.1390 16.1140 19.1750 oh 1 MOL21 0.0000 ****
785 O233 -0.6210 17.9790 20.9760 oh 1 MOL21 0.0000 ****
786 O234 -3.1160 18.5700 20.4640 oh 1 MOL21 0.0000 ****
787 O235 -3.6340 15.5220 18.6620 oh 1 MOL21 0.0000 ****
788 O236 -1.7600 15.0380 16.8600 oh 1 MOL21 0.0000 ****
789 SI93 -2.2550 16.0410 18.0170 Si 1 MOL21 0.0000 ****
790 SI94 0.0000 17.0490 19.8190 Si 1 MOL21 0.0000 ****
791 SI95 -2.0000 18.4970 16.2160 Si 1 MOL21 0.0000 ****
792 O237 1.1390 16.1140 20.4640 oh 1 MOL21 0.0000 ****
793 O238 0.6210 17.9790 18.6620 oh 1 MOL21 0.0000 ****
794 SI96 2.5940 14.9360 20.0850 Si 1 MOL21 0.0000 ****
795 O239 2.6720 15.2600 18.2050 oh 1 MOL21 0.0000 ****
796 C116 3.7190 15.6120 17.2200 c3 1 MOL21 0.0000 ****
797 O240 2.5660 19.0840 16.4300 oh 1 MOL21 0.0000 ****
798 C117 3.1460 18.5010 17.6610 c3 1 MOL21 0.0000 ****
799 C118 4.0000 18.5900 19.6370 c3 1 MOL21 0.0000 ****
800 C119 5.1650 18.1130 20.5250 c3 1 MOL21 0.0000 ****
801 C120 6.2100 18.5000 19.4620 c3 1 MOL21 0.0000 ****
802 N24 7.6360 18.1850 19.8460 n3 1 MOL21 0.0000 ****
803 H323 4.2610 18.7350 17.7030 ho 1 MOL21 0.0000 ****
804 H324 2.9950 17.3710 17.6540 ho 1 MOL21 0.0000 ****
805 H325 2.6290 18.9480 18.5730 ho 1 MOL21 0.0000 ****
806 H326 3.2290 16.0250 16.2760 ho 1 MOL21 0.0000 ****
807 H327 4.3230 19.5950 16.9580 ho 1 MOL21 0.0000 ****
808 H328 4.4100 16.4020 17.6660 ho 1 MOL21 0.0000 ****
809 H329 4.4760 18.9780 18.6770 ho 1 MOL21 0.0000 ****
810 H330 3.5380 17.5820 19.3740 ho 1 MOL21 0.0000 ****
811 H331 5.1330 16.9880 20.7060 ho 1 MOL21 0.0000 ****
812 H332 5.1670 18.7050 21.4990 ho 1 MOL21 0.0000 ****
813 H333 6.1260 19.6180 19.2590 ho 1 MOL21 0.0000 ****
814 H334 5.9940 17.9370 18.4950 ho 1 MOL21 0.0000 ****
815 H335 7.7070 17.1250 20.1690 ho 1 MOL21 0.0000 ****
816 H336 7.9500 18.8470 20.6800 ho 1 MOL21 0.0000 ****
817 O241 -2.4950 22.4070 17.3730 oh 1 MOL21 0.0000 ****
818 O242 -1.1390 21.0270 19.1750 oh 1 MOL21 0.0000 ****
819 O243 -0.6210 22.8920 20.9760 oh 1 MOL21 0.0000 ****
820 O244 -3.1160 23.4830 20.4640 oh 1 MOL21 0.0000 ****
821 O245 -3.6340 20.4350 18.6620 oh 1 MOL21 0.0000 ****
822 O246 -1.7600 19.9510 16.8600 oh 1 MOL21 0.0000 ****
823 SI97 -2.2550 20.9540 18.0170 Si 1 MOL21 0.0000 ****
824 SI98 0.0000 21.9620 19.8190 Si 1 MOL21 0.0000 ****
825 SI99 -2.0000 23.4100 16.2160 Si 1 MOL21 0.0000 ****
826 O247 1.1390 21.0270 20.4640 oh 1 MOL21 0.0000 ****
827 O248 0.6210 22.8920 18.6620 oh 1 MOL21 0.0000 ****
828 SI100 2.5940 19.8490 20.0850 Si 1 MOL21 0.0000 ****
829 O249 2.6720 20.1730 18.2050 oh 1 MOL21 0.0000 ****
830 C121 3.7190 20.5250 17.2200 c3 1 MOL21 0.0000 ****
831 O250 2.5660 23.9970 16.4300 oh 1 MOL21 0.0000 ****
832 C122 3.1460 23.4140 17.6610 c3 1 MOL21 0.0000 ****
833 C123 4.0000 23.5030 19.6370 c3 1 MOL21 0.0000 ****
834 C124 5.1650 23.0260 20.5250 c3 1 MOL21 0.0000 ****
835 C125 6.2100 23.4130 19.4620 c3 1 MOL21 0.0000 ****
836 N25 7.6360 23.0980 19.8460 n3 1 MOL21 0.0000 ****
837 H337 4.2610 23.6480 17.7030 ho 1 MOL21 0.0000 ****
838 H338 2.9950 22.2840 17.6540 ho 1 MOL21 0.0000 ****
839 H339 2.6290 23.8610 18.5730 ho 1 MOL21 0.0000 ****
840 H340 3.2290 20.9380 16.2760 ho 1 MOL21 0.0000 ****
841 H341 4.3230 24.5080 16.9580 ho 1 MOL21 0.0000 ****
842 H342 4.4100 21.3150 17.6660 ho 1 MOL21 0.0000 ****
843 H343 4.4760 23.8910 18.6770 ho 1 MOL21 0.0000 ****
844 H344 3.5380 22.4950 19.3740 ho 1 MOL21 0.0000 ****
845 H345 5.1330 21.9010 20.7060 ho 1 MOL21 0.0000 ****
846 H346 5.1670 23.6180 21.4990 ho 1 MOL21 0.0000 ****
847 H347 6.1260 24.5310 19.2590 ho 1 MOL21 0.0000 ****
848 H348 5.9940 22.8500 18.4950 ho 1 MOL21 0.0000 ****
849 H349 7.7070 22.0380 20.1690 ho 1 MOL21 0.0000 ****
850 H350 7.9500 23.7600 20.6800 ho 1 MOL21 0.0000 ****
851 O251 -2.4950 27.3200 17.3730 oh 1 MOL21 0.0000 ****
852 O252 -1.1390 25.9400 19.1750 oh 1 MOL21 0.0000 ****
853 O253 -0.6210 27.8050 20.9760 oh 1 MOL21 0.0000 ****
854 O254 -3.1160 28.3960 20.4640 oh 1 MOL21 0.0000 ****
855 O255 -3.6340 25.3480 18.6620 oh 1 MOL21 0.0000 ****
856 O256 -1.7600 24.8640 16.8600 oh 1 MOL21 0.0000 ****
857 SI101 -2.2550 25.8670 18.0170 Si 1 MOL21 0.0000 ****
858 SI102 0.0000 26.8750 19.8190 Si 1 MOL21 0.0000 ****
859 SI103 -2.0000 28.3230 16.2160 Si 1 MOL21 0.0000 ****
860 O257 1.1390 25.9400 20.4640 oh 1 MOL21 0.0000 ****
861 O258 0.6210 27.8050 18.6620 oh 1 MOL21 0.0000 ****
862 SI104 2.5940 24.7620 20.0850 Si 1 MOL21 0.0000 ****
863 O259 2.6720 25.0860 18.2050 oh 1 MOL21 0.0000 ****
864 C126 3.7190 25.4380 17.2200 c3 1 MOL21 0.0000 ****
865 O260 2.5660 28.9100 16.4300 oh 1 MOL21 0.0000 ****
866 C127 3.1460 28.3270 17.6610 c3 1 MOL21 0.0000 ****
867 C128 4.0000 28.4160 19.6370 c3 1 MOL21 0.0000 ****
868 C129 5.1650 27.9390 20.5250 c3 1 MOL21 0.0000 ****
869 C130 6.2100 28.3260 19.4620 c3 1 MOL21 0.0000 ****
870 N26 7.6360 28.0110 19.8460 n3 1 MOL21 0.0000 ****
871 H351 4.2610 28.5610 17.7030 ho 1 MOL21 0.0000 ****
872 H352 2.9950 27.1970 17.6540 ho 1 MOL21 0.0000 ****
873 H353 2.6290 28.7740 18.5730 ho 1 MOL21 0.0000 ****
874 H354 3.2290 25.8510 16.2760 ho 1 MOL21 0.0000 ****
875 H355 4.3230 29.4210 16.9580 ho 1 MOL21 0.0000 ****
876 H356 4.4100 26.2280 17.6660 ho 1 MOL21 0.0000 ****
877 H357 4.4760 28.8040 18.6770 ho 1 MOL21 0.0000 ****
878 H358 3.5380 27.4080 19.3740 ho 1 MOL21 0.0000 ****
879 H359 5.1330 26.8140 20.7060 ho 1 MOL21 0.0000 ****
880 H360 5.1670 28.5310 21.4990 ho 1 MOL21 0.0000 ****
881 H361 6.1260 29.4440 19.2590 ho 1 MOL21 0.0000 ****
882 H362 5.9940 27.7630 18.4950 ho 1 MOL21 0.0000 ****
883 H363 7.7070 26.9510 20.1690 ho 1 MOL21 0.0000 ****
884 H364 7.9500 28.6730 20.6800 ho 1 MOL21 0.0000 ****
885 O261 -2.4950 32.2330 17.3730 oh 1 MOL21 0.0000 ****
886 O262 -1.1390 30.8530 19.1750 oh 1 MOL21 0.0000 ****
887 O263 -0.6210 32.7180 20.9760 oh 1 MOL21 0.0000 ****
888 O264 -3.1160 33.3090 20.4640 oh 1 MOL21 0.0000 ****
889 O265 -3.6340 30.2610 18.6620 oh 1 MOL21 0.0000 ****
890 O266 -1.7600 29.7770 16.8600 oh 1 MOL21 0.0000 ****
891 SI105 -2.2550 30.7800 18.0170 Si 1 MOL21 0.0000 ****
892 SI106 0.0000 31.7880 19.8190 Si 1 MOL21 0.0000 ****
893 SI107 -2.0000 33.2360 16.2160 Si 1 MOL21 0.0000 ****
894 O267 1.1390 30.8530 20.4640 oh 1 MOL21 0.0000 ****
895 O268 0.6210 32.7180 18.6620 oh 1 MOL21 0.0000 ****
896 SI108 2.5940 29.6750 20.0850 Si 1 MOL21 0.0000 ****
897 O269 2.6720 29.9990 18.2050 oh 1 MOL21 0.0000 ****
898 C131 3.7190 30.3510 17.2200 c3 1 MOL21 0.0000 ****
899 O270 2.5660 33.8230 16.4300 oh 1 MOL21 0.0000 ****
900 C132 3.1460 33.2400 17.6610 c3 1 MOL21 0.0000 ****
901 C133 4.0000 33.3290 19.6370 c3 1 MOL21 0.0000 ****
902 C134 5.1650 32.8520 20.5250 c3 1 MOL21 0.0000 ****
903 C135 6.2100 33.2390 19.4620 c3 1 MOL21 0.0000 ****
904 N27 7.6360 32.9240 19.8460 n3 1 MOL21 0.0000 ****
905 H365 4.2610 33.4740 17.7030 ho 1 MOL21 0.0000 ****
906 H366 2.9950 32.1100 17.6540 ho 1 MOL21 0.0000 ****
907 H367 2.6290 33.6870 18.5730 ho 1 MOL21 0.0000 ****
908 H368 3.2290 30.7640 16.2760 ho 1 MOL21 0.0000 ****
909 H369 4.3230 34.3340 16.9580 ho 1 MOL21 0.0000 ****
910 H370 4.4100 31.1410 17.6660 ho 1 MOL21 0.0000 ****
911 H371 4.4760 33.7170 18.6770 ho 1 MOL21 0.0000 ****
912 H372 3.5380 32.3210 19.3740 ho 1 MOL21 0.0000 ****
913 H373 5.1330 31.7270 20.7060 ho 1 MOL21 0.0000 ****
914 H374 5.1670 33.4440 21.4990 ho 1 MOL21 0.0000 ****
915 H375 6.1260 34.3570 19.2590 ho 1 MOL21 0.0000 ****
916 H376 5.9940 32.6760 18.4950 ho 1 MOL21 0.0000 ****
917 H377 7.7070 31.8640 20.1690 ho 1 MOL21 0.0000 ****
918 H378 7.9500 33.5860 20.6800 ho 1 MOL21 0.0000 ****
919 O271 -2.4950 37.1460 17.3730 oh 1 MOL21 0.0000 ****
920 O272 -1.1390 35.7660 19.1750 oh 1 MOL21 0.0000 ****
921 O273 -0.6210 37.6310 20.9760 oh 1 MOL21 0.0000 ****
922 O274 -3.1160 38.2220 20.4640 oh 1 MOL21 0.0000 ****
923 O275 -3.6340 35.1740 18.6620 oh 1 MOL21 0.0000 ****
924 O276 -1.7600 34.6900 16.8600 oh 1 MOL21 0.0000 ****
925 SI109 -2.2550 35.6930 18.0170 Si 1 MOL21 0.0000 ****
926 SI110 0.0000 36.7010 19.8190 Si 1 MOL21 0.0000 ****
927 SI111 -2.0000 38.1490 16.2160 Si 1 MOL21 0.0000 ****
928 O277 1.1390 35.7660 20.4640 oh 1 MOL21 0.0000 ****
929 O278 0.6210 37.6310 18.6620 oh 1 MOL21 0.0000 ****
930 SI112 2.5940 34.5880 20.0850 Si 1 MOL21 0.0000 ****
931 O279 2.6720 34.9120 18.2050 oh 1 MOL21 0.0000 ****
932 C136 3.7190 35.2640 17.2200 c3 1 MOL21 0.0000 ****
933 O280 2.5660 38.7360 16.4300 oh 1 MOL21 0.0000 ****
934 C137 3.1460 38.1530 17.6610 c3 1 MOL21 0.0000 ****
935 C138 4.0000 38.2420 19.6370 c3 1 MOL21 0.0000 ****
936 C139 5.1650 37.7650 20.5250 c3 1 MOL21 0.0000 ****
937 C140 6.2100 38.1520 19.4620 c3 1 MOL21 0.0000 ****
938 N28 7.6360 37.8370 19.8460 n3 1 MOL21 0.0000 ****
939 H379 4.2610 38.3870 17.7030 ho 1 MOL21 0.0000 ****
940 H380 2.9950 37.0230 17.6540 ho 1 MOL21 0.0000 ****
941 H381 2.6290 38.6000 18.5730 ho 1 MOL21 0.0000 ****
942 H382 3.2290 35.6770 16.2760 ho 1 MOL21 0.0000 ****
943 H383 4.3230 39.2470 16.9580 ho 1 MOL21 0.0000 ****
944 H384 4.4100 36.0540 17.6660 ho 1 MOL21 0.0000 ****
945 H385 4.4760 38.6300 18.6770 ho 1 MOL21 0.0000 ****
946 H386 3.5380 37.2340 19.3740 ho 1 MOL21 0.0000 ****
947 H387 5.1330 36.6400 20.7060 ho 1 MOL21 0.0000 ****
948 H388 5.1670 38.3570 21.4990 ho 1 MOL21 0.0000 ****
949 H389 6.1260 39.2700 19.2590 ho 1 MOL21 0.0000 ****
950 H390 5.9940 37.5890 18.4950 ho 1 MOL21 0.0000 ****
951 H391 7.7070 36.7770 20.1690 ho 1 MOL21 0.0000 ****
952 H392 7.9500 38.4990 20.6800 ho 1 MOL21 0.0000 ****
953 O281 -2.4950 42.0590 17.3730 oh 1 MOL21 0.0000 ****
954 O282 -1.1390 40.6790 19.1750 oh 1 MOL21 0.0000 ****
955 O283 -0.6210 42.5440 20.9760 oh 1 MOL21 0.0000 ****
956 O284 -3.1160 43.1350 20.4640 oh 1 MOL21 0.0000 ****
957 O285 -3.6340 40.0870 18.6620 oh 1 MOL21 0.0000 ****
958 O286 -1.7600 39.6030 16.8600 oh 1 MOL21 0.0000 ****
959 SI113 -2.2550 40.6060 18.0170 Si 1 MOL21 0.0000 ****
960 SI114 0.0000 41.6140 19.8190 Si 1 MOL21 0.0000 ****
961 SI115 -2.0000 43.0620 16.2160 Si 1 MOL21 0.0000 ****
962 O287 1.1390 40.6790 20.4640 oh 1 MOL21 0.0000 ****
963 O288 0.6210 42.5440 18.6620 oh 1 MOL21 0.0000 ****
964 SI116 2.5940 39.5010 20.0850 Si 1 MOL21 0.0000 ****
965 O289 2.6720 39.8250 18.2050 oh 1 MOL21 0.0000 ****
966 C141 3.7190 40.1770 17.2200 c3 1 MOL21 0.0000 ****
967 O290 2.5660 43.6490 16.4300 oh 1 MOL21 0.0000 ****
968 C142 3.1460 43.0660 17.6610 c3 1 MOL21 0.0000 ****
969 C143 4.0000 43.1550 19.6370 c3 1 MOL21 0.0000 ****
970 C144 5.1650 42.6780 20.5250 c3 1 MOL21 0.0000 ****
971 C145 6.2100 43.0650 19.4620 c3 1 MOL21 0.0000 ****
972 N29 7.6360 42.7500 19.8460 n3 1 MOL21 0.0000 ****
973 H393 4.2610 43.3000 17.7030 ho 1 MOL21 0.0000 ****
974 H394 2.9950 41.9360 17.6540 ho 1 MOL21 0.0000 ****
975 H395 2.6290 43.5130 18.5730 ho 1 MOL21 0.0000 ****
976 H396 3.2290 40.5900 16.2760 ho 1 MOL21 0.0000 ****
977 H397 4.3230 44.1600 16.9580 ho 1 MOL21 0.0000 ****
978 H398 4.4100 40.9670 17.6660 ho 1 MOL21 0.0000 ****
979 H399 4.4760 43.5430 18.6770 ho 1 MOL21 0.0000 ****
980 H400 3.5380 42.1470 19.3740 ho 1 MOL21 0.0000 ****
981 H401 5.1330 41.5530 20.7060 ho 1 MOL21 0.0000 ****
982 H402 5.1670 43.2700 21.4990 ho 1 MOL21 0.0000 ****
983 H403 6.1260 44.1830 19.2590 ho 1 MOL21 0.0000 ****
984 H404 5.9940 42.5020 18.4950 ho 1 MOL21 0.0000 ****
985 H405 7.7070 41.6900 20.1690 ho 1 MOL21 0.0000 ****
986 H406 7.9500 43.4120 20.6800 ho 1 MOL21 0.0000 ****
987 O291 -2.4950 46.9720 17.3730 oh 1 MOL21 0.0000 ****
988 O292 -1.1390 45.5920 19.1750 oh 1 MOL21 0.0000 ****
989 O293 -0.6210 47.4570 20.9760 oh 1 MOL21 0.0000 ****
990 O294 -3.1160 48.0480 20.4640 oh 1 MOL21 0.0000 ****
991 O295 -3.6340 45.0000 18.6620 oh 1 MOL21 0.0000 ****
992 O296 -1.7600 44.5160 16.8600 oh 1 MOL21 0.0000 ****
993 SI117 -2.2550 45.5190 18.0170 Si 1 MOL21 0.0000 ****
994 SI118 0.0000 46.5270 19.8190 Si 1 MOL21 0.0000 ****
995 SI119 -2.0000 47.9750 16.2160 Si 1 MOL21 0.0000 ****
996 O297 1.1390 45.5920 20.4640 oh 1 MOL21 0.0000 ****
997 O298 0.6210 47.4570 18.6620 oh 1 MOL21 0.0000 ****
998 SI120 2.5940 44.4140 20.0850 Si 1 MOL21 0.0000 ****
999 O299 2.6720 44.7380 18.2050 oh 1 MOL21 0.0000 ****
1000 C146 3.7190 45.0900 17.2200 c3 1 MOL21 0.0000 ****
1001 O300 2.5660 48.5620 16.4300 oh 1 MOL21 0.0000 ****
1002 C147 3.1460 47.9790 17.6610 c3 1 MOL21 0.0000 ****
1003 C148 4.0000 48.0680 19.6370 c3 1 MOL21 0.0000 ****
1004 C149 5.1650 47.5910 20.5250 c3 1 MOL21 0.0000 ****
1005 C150 6.2100 47.9780 19.4620 c3 1 MOL21 0.0000 ****
1006 N30 7.6360 47.6630 19.8460 n3 1 MOL21 0.0000 ****
1007 H407 4.2610 48.2130 17.7030 ho 1 MOL21 0.0000 ****
1008 H408 2.9950 46.8490 17.6540 ho 1 MOL21 0.0000 ****
1009 H409 2.6290 48.4260 18.5730 ho 1 MOL21 0.0000 ****
1010 H410 3.2290 45.5030 16.2760 ho 1 MOL21 0.0000 ****
1011 H411 4.3230 49.0730 16.9580 ho 1 MOL21 0.0000 ****
1012 H412 4.4100 45.8800 17.6660 ho 1 MOL21 0.0000 ****
1013 H413 4.4760 48.4560 18.6770 ho 1 MOL21 0.0000 ****
1014 H414 3.5380 47.0600 19.3740 ho 1 MOL21 0.0000 ****
1015 H415 5.1330 46.4660 20.7060 ho 1 MOL21 0.0000 ****
1016 H416 5.1670 48.1830 21.4990 ho 1 MOL21 0.0000 ****
1017 H417 6.1260 49.0960 19.2590 ho 1 MOL21 0.0000 ****
1018 H418 5.9940 47.4150 18.4950 ho 1 MOL21 0.0000 ****
1019 H419 7.7070 46.6030 20.1690 ho 1 MOL21 0.0000 ****
1020 H420 7.9500 48.3250 20.6800 ho 1 MOL21 0.0000 ****
1021 O301 -2.4950 2.7550 22.7780 oh 1 MOL21 0.0000 ****
1022 O302 -1.1390 1.3750 24.5800 oh 1 MOL21 0.0000 ****
1023 O303 -0.6210 3.2400 26.3820 oh 1 MOL21 0.0000 ****
1024 O304 -3.1160 3.8310 25.8690 oh 1 MOL21 0.0000 ****
1025 O305 -3.6340 0.7830 24.0670 oh 1 MOL21 0.0000 ****
1026 O306 -1.7600 0.2990 22.2650 oh 1 MOL21 0.0000 ****
1027 SI121 -2.2550 1.3020 23.4230 Si 1 MOL21 0.0000 ****
1028 SI122 0.0000 2.3100 25.2240 Si 1 MOL21 0.0000 ****
1029 SI123 -2.0000 3.7580 21.6210 Si 1 MOL21 0.0000 ****
1030 O307 1.1390 1.3750 25.8690 oh 1 MOL21 0.0000 ****
1031 O308 0.6210 3.2400 24.0670 oh 1 MOL21 0.0000 ****
1032 SI124 2.5940 0.1970 25.4910 Si 1 MOL21 0.0000 ****
1033 O309 2.6720 0.5210 23.6100 oh 1 MOL21 0.0000 ****
1034 C151 3.7190 0.8730 22.6250 c3 1 MOL21 0.0000 ****
1035 O310 2.5660 4.3450 21.8360 oh 1 MOL21 0.0000 ****
1036 C152 3.1460 3.7620 23.0660 c3 1 MOL21 0.0000 ****
1037 C153 4.0000 3.8510 25.0420 c3 1 MOL21 0.0000 ****
1038 C154 5.1650 3.3740 25.9300 c3 1 MOL21 0.0000 ****
1039 C155 6.2100 3.7610 24.8680 c3 1 MOL21 0.0000 ****
1040 N31 7.6360 3.4460 25.2510 n3 1 MOL21 0.0000 ****
1041 H421 4.2610 3.9960 23.1080 ho 1 MOL21 0.0000 ****
1042 H422 2.9950 2.6320 23.0590 ho 1 MOL21 0.0000 ****
1043 H423 2.6290 4.2090 23.9790 ho 1 MOL21 0.0000 ****
1044 H424 3.2290 1.2860 21.6820 ho 1 MOL21 0.0000 ****
1045 H425 4.3230 4.8560 22.3630 ho 1 MOL21 0.0000 ****
1046 H426 4.4100 1.6630 23.0710 ho 1 MOL21 0.0000 ****
1047 H427 4.4760 4.2390 24.0820 ho 1 MOL21 0.0000 ****
1048 H428 3.5380 2.8430 24.7790 ho 1 MOL21 0.0000 ****
1049 H429 5.1330 2.2490 26.1110 ho 1 MOL21 0.0000 ****
1050 H430 5.1670 3.9660 26.9050 ho 1 MOL21 0.0000 ****
1051 H431 6.1260 4.8790 24.6640 ho 1 MOL21 0.0000 ****
1052 H432 5.9940 3.1980 23.9000 ho 1 MOL21 0.0000 ****
1053 H433 7.7070 2.3860 25.5740 ho 1 MOL21 0.0000 ****
1054 H434 7.9500 4.1080 26.0850 ho 1 MOL21 0.0000 ****
1055 O311 -2.4950 7.6680 22.7780 oh 1 MOL21 0.0000 ****
1056 O312 -1.1390 6.2880 24.5800 oh 1 MOL21 0.0000 ****
1057 O313 -0.6210 8.1530 26.3820 oh 1 MOL21 0.0000 ****
1058 O314 -3.1160 8.7440 25.8690 oh 1 MOL21 0.0000 ****
1059 O315 -3.6340 5.6960 24.0670 oh 1 MOL21 0.0000 ****
1060 O316 -1.7600 5.2120 22.2650 oh 1 MOL21 0.0000 ****
1061 SI125 -2.2550 6.2150 23.4230 Si 1 MOL21 0.0000 ****
1062 SI126 0.0000 7.2230 25.2240 Si 1 MOL21 0.0000 ****
1063 SI127 -2.0000 8.6710 21.6210 Si 1 MOL21 0.0000 ****
1064 O317 1.1390 6.2880 25.8690 oh 1 MOL21 0.0000 ****
1065 O318 0.6210 8.1530 24.0670 oh 1 MOL21 0.0000 ****
1066 SI128 2.5940 5.1100 25.4910 Si 1 MOL21 0.0000 ****
1067 O319 2.6720 5.4340 23.6100 oh 1 MOL21 0.0000 ****
1068 C156 3.7190 5.7860 22.6250 c3 1 MOL21 0.0000 ****
1069 O320 2.5660 9.2580 21.8360 oh 1 MOL21 0.0000 ****
1070 C157 3.1460 8.6750 23.0660 c3 1 MOL21 0.0000 ****
1071 C158 4.0000 8.7640 25.0420 c3 1 MOL21 0.0000 ****
1072 C159 5.1650 8.2870 25.9300 c3 1 MOL21 0.0000 ****
1073 C160 6.2100 8.6740 24.8680 c3 1 MOL21 0.0000 ****
1074 N32 7.6360 8.3590 25.2510 n3 1 MOL21 0.0000 ****
1075 H435 4.2610 8.9090 23.1080 ho 1 MOL21 0.0000 ****
1076 H436 2.9950 7.5450 23.0590 ho 1 MOL21 0.0000 ****
1077 H437 2.6290 9.1220 23.9790 ho 1 MOL21 0.0000 ****
1078 H438 3.2290 6.1990 21.6820 ho 1 MOL21 0.0000 ****
1079 H439 4.3230 9.7690 22.3630 ho 1 MOL21 0.0000 ****
1080 H440 4.4100 6.5760 23.0710 ho 1 MOL21 0.0000 ****
1081 H441 4.4760 9.1520 24.0820 ho 1 MOL21 0.0000 ****
1082 H442 3.5380 7.7560 24.7790 ho 1 MOL21 0.0000 ****
1083 H443 5.1330 7.1620 26.1110 ho 1 MOL21 0.0000 ****
1084 H444 5.1670 8.8790 26.9050 ho 1 MOL21 0.0000 ****
1085 H445 6.1260 9.7920 24.6640 ho 1 MOL21 0.0000 ****
1086 H446 5.9940 8.1110 23.9000 ho 1 MOL21 0.0000 ****
1087 H447 7.7070 7.2990 25.5740 ho 1 MOL21 0.0000 ****
1088 H448 7.9500 9.0210 26.0850 ho 1 MOL21 0.0000 ****
1089 O321 -2.4950 12.5810 22.7780 oh 1 MOL21 0.0000 ****
1090 O322 -1.1390 11.2010 24.5800 oh 1 MOL21 0.0000 ****
1091 O323 -0.6210 13.0660 26.3820 oh 1 MOL21 0.0000 ****
1092 O324 -3.1160 13.6570 25.8690 oh 1 MOL21 0.0000 ****
1093 O325 -3.6340 10.6090 24.0670 oh 1 MOL21 0.0000 ****
1094 O326 -1.7600 10.1250 22.2650 oh 1 MOL21 0.0000 ****
1095 SI129 -2.2550 11.1280 23.4230 Si 1 MOL21 0.0000 ****
1096 SI130 0.0000 12.1360 25.2240 Si 1 MOL21 0.0000 ****
1097 SI131 -2.0000 13.5840 21.6210 Si 1 MOL21 0.0000 ****
1098 O327 1.1390 11.2010 25.8690 oh 1 MOL21 0.0000 ****
1099 O328 0.6210 13.0660 24.0670 oh 1 MOL21 0.0000 ****
1100 SI132 2.5940 10.0230 25.4910 Si 1 MOL21 0.0000 ****
1101 O329 2.6720 10.3470 23.6100 oh 1 MOL21 0.0000 ****
1102 C161 3.7190 10.6990 22.6250 c3 1 MOL21 0.0000 ****
1103 O330 2.5660 14.1710 21.8360 oh 1 MOL21 0.0000 ****
1104 C162 3.1460 13.5880 23.0660 c3 1 MOL21 0.0000 ****
1105 C163 4.0000 13.6770 25.0420 c3 1 MOL21 0.0000 ****
1106 C164 5.1650 13.2000 25.9300 c3 1 MOL21 0.0000 ****
1107 C165 6.2100 13.5870 24.8680 c3 1 MOL21 0.0000 ****
1108 N33 7.6360 13.2720 25.2510 n3 1 MOL21 0.0000 ****
1109 H449 4.2610 13.8220 23.1080 ho 1 MOL21 0.0000 ****
1110 H450 2.9950 12.4580 23.0590 ho 1 MOL21 0.0000 ****
1111 H451 2.6290 14.0350 23.9790 ho 1 MOL21 0.0000 ****
1112 H452 3.2290 11.1120 21.6820 ho 1 MOL21 0.0000 ****
1113 H453 4.3230 14.6820 22.3630 ho 1 MOL21 0.0000 ****
1114 H454 4.4100 11.4890 23.0710 ho 1 MOL21 0.0000 ****
1115 H455 4.4760 14.0650 24.0820 ho 1 MOL21 0.0000 ****
1116 H456 3.5380 12.6690 24.7790 ho 1 MOL21 0.0000 ****
1117 H457 5.1330 12.0750 26.1110 ho 1 MOL21 0.0000 ****
1118 H458 5.1670 13.7920 26.9050 ho 1 MOL21 0.0000 ****
1119 H459 6.1260 14.7050 24.6640 ho 1 MOL21 0.0000 ****
1120 H460 5.9940 13.0240 23.9000 ho 1 MOL21 0.0000 ****
1121 H461 7.7070 12.2120 25.5740 ho 1 MOL21 0.0000 ****
1122 H462 7.9500 13.9340 26.0850 ho 1 MOL21 0.0000 ****
1123 O331 -2.4950 17.4940 22.7780 oh 1 MOL21 0.0000 ****
1124 O332 -1.1390 16.1140 24.5800 oh 1 MOL21 0.0000 ****
1125 O333 -0.6210 17.9790 26.3820 oh 1 MOL21 0.0000 ****
1126 O334 -3.1160 18.5700 25.8690 oh 1 MOL21 0.0000 ****
1127 O335 -3.6340 15.5220 24.0670 oh 1 MOL21 0.0000 ****
1128 O336 -1.7600 15.0380 22.2650 oh 1 MOL21 0.0000 ****
1129 SI133 -2.2550 16.0410 23.4230 Si 1 MOL21 0.0000 ****
1130 SI134 0.0000 17.0490 25.2240 Si 1 MOL21 0.0000 ****
1131 SI135 -2.0000 18.4970 21.6210 Si 1 MOL21 0.0000 ****
1132 O337 1.1390 16.1140 25.8690 oh 1 MOL21 0.0000 ****
1133 O338 0.6210 17.9790 24.0670 oh 1 MOL21 0.0000 ****
1134 SI136 2.5940 14.9360 25.4910 Si 1 MOL21 0.0000 ****
1135 O339 2.6720 15.2600 23.6100 oh 1 MOL21 0.0000 ****
1136 C166 3.7190 15.6120 22.6250 c3 1 MOL21 0.0000 ****
1137 O340 2.5660 19.0840 21.8360 oh 1 MOL21 0.0000 ****
1138 C167 3.1460 18.5010 23.0660 c3 1 MOL21 0.0000 ****
1139 C168 4.0000 18.5900 25.0420 c3 1 MOL21 0.0000 ****
1140 C169 5.1650 18.1130 25.9300 c3 1 MOL21 0.0000 ****
1141 C170 6.2100 18.5000 24.8680 c3 1 MOL21 0.0000 ****
1142 N34 7.6360 18.1850 25.2510 n3 1 MOL21 0.0000 ****
1143 H463 4.2610 18.7350 23.1080 ho 1 MOL21 0.0000 ****
1144 H464 2.9950 17.3710 23.0590 ho 1 MOL21 0.0000 ****
1145 H465 2.6290 18.9480 23.9790 ho 1 MOL21 0.0000 ****
1146 H466 3.2290 16.0250 21.6820 ho 1 MOL21 0.0000 ****
1147 H467 4.3230 19.5950 22.3630 ho 1 MOL21 0.0000 ****
1148 H468 4.4100 16.4020 23.0710 ho 1 MOL21 0.0000 ****
1149 H469 4.4760 18.9780 24.0820 ho 1 MOL21 0.0000 ****
1150 H470 3.5380 17.5820 24.7790 ho 1 MOL21 0.0000 ****
1151 H471 5.1330 16.9880 26.1110 ho 1 MOL21 0.0000 ****
1152 H472 5.1670 18.7050 26.9050 ho 1 MOL21 0.0000 ****
1153 H473 6.1260 19.6180 24.6640 ho 1 MOL21 0.0000 ****
1154 H474 5.9940 17.9370 23.9000 ho 1 MOL21 0.0000 ****
1155 H475 7.7070 17.1250 25.5740 ho 1 MOL21 0.0000 ****
1156 H476 7.9500 18.8470 26.0850 ho 1 MOL21 0.0000 ****
1157 O341 -2.4950 22.4070 22.7780 oh 1 MOL21 0.0000 ****
1158 O342 -1.1390 21.0270 24.5800 oh 1 MOL21 0.0000 ****
1159 O343 -0.6210 22.8920 26.3820 oh 1 MOL21 0.0000 ****
1160 O344 -3.1160 23.4830 25.8690 oh 1 MOL21 0.0000 ****
1161 O345 -3.6340 20.4350 24.0670 oh 1 MOL21 0.0000 ****
1162 O346 -1.7600 19.9510 22.2650 oh 1 MOL21 0.0000 ****
1163 SI137 -2.2550 20.9540 23.4230 Si 1 MOL21 0.0000 ****
1164 SI138 0.0000 21.9620 25.2240 Si 1 MOL21 0.0000 ****
1165 SI139 -2.0000 23.4100 21.6210 Si 1 MOL21 0.0000 ****
1166 O347 1.1390 21.0270 25.8690 oh 1 MOL21 0.0000 ****
1167 O348 0.6210 22.8920 24.0670 oh 1 MOL21 0.0000 ****
1168 SI140 2.5940 19.8490 25.4910 Si 1 MOL21 0.0000 ****
1169 O349 2.6720 20.1730 23.6100 oh 1 MOL21 0.0000 ****
1170 C171 3.7190 20.5250 22.6250 c3 1 MOL21 0.0000 ****
1171 O350 2.5660 23.9970 21.8360 oh 1 MOL21 0.0000 ****
1172 C172 3.1460 23.4140 23.0660 c3 1 MOL21 0.0000 ****
1173 C173 4.0000 23.5030 25.0420 c3 1 MOL21 0.0000 ****
1174 C174 5.1650 23.0260 25.9300 c3 1 MOL21 0.0000 ****
1175 C175 6.2100 23.4130 24.8680 c3 1 MOL21 0.0000 ****
1176 N35 7.6360 23.0980 25.2510 n3 1 MOL21 0.0000 ****
1177 H477 4.2610 23.6480 23.1080 ho 1 MOL21 0.0000 ****
1178 H478 2.9950 22.2840 23.0590 ho 1 MOL21 0.0000 ****
1179 H479 2.6290 23.8610 23.9790 ho 1 MOL21 0.0000 ****
1180 H480 3.2290 20.9380 21.6820 ho 1 MOL21 0.0000 ****
1181 H481 4.3230 24.5080 22.3630 ho 1 MOL21 0.0000 ****
1182 H482 4.4100 21.3150 23.0710 ho 1 MOL21 0.0000 ****
1183 H483 4.4760 23.8910 24.0820 ho 1 MOL21 0.0000 ****
1184 H484 3.5380 22.4950 24.7790 ho 1 MOL21 0.0000 ****
1185 H485 5.1330 21.9010 26.1110 ho 1 MOL21 0.0000 ****
1186 H486 5.1670 23.6180 26.9050 ho 1 MOL21 0.0000 ****
1187 H487 6.1260 24.5310 24.6640 ho 1 MOL21 0.0000 ****
1188 H488 5.9940 22.8500 23.9000 ho 1 MOL21 0.0000 ****
1189 H489 7.7070 22.0380 25.5740 ho 1 MOL21 0.0000 ****
1190 H490 7.9500 23.7600 26.0850 ho 1 MOL21 0.0000 ****
1191 O351 -2.4950 27.3200 22.7780 oh 1 MOL21 0.0000 ****
1192 O352 -1.1390 25.9400 24.5800 oh 1 MOL21 0.0000 ****
1193 O353 -0.6210 27.8050 26.3820 oh 1 MOL21 0.0000 ****
1194 O354 -3.1160 28.3960 25.8690 oh 1 MOL21 0.0000 ****
1195 O355 -3.6340 25.3480 24.0670 oh 1 MOL21 0.0000 ****
1196 O356 -1.7600 24.8640 22.2650 oh 1 MOL21 0.0000 ****
1197 SI141 -2.2550 25.8670 23.4230 Si 1 MOL21 0.0000 ****
1198 SI142 0.0000 26.8750 25.2240 Si 1 MOL21 0.0000 ****
1199 SI143 -2.0000 28.3230 21.6210 Si 1 MOL21 0.0000 ****
1200 O357 1.1390 25.9400 25.8690 oh 1 MOL21 0.0000 ****
1201 O358 0.6210 27.8050 24.0670 oh 1 MOL21 0.0000 ****
1202 SI144 2.5940 24.7620 25.4910 Si 1 MOL21 0.0000 ****
1203 O359 2.6720 25.0860 23.6100 oh 1 MOL21 0.0000 ****
1204 C176 3.7190 25.4380 22.6250 c3 1 MOL21 0.0000 ****
1205 O360 2.5660 28.9100 21.8360 oh 1 MOL21 0.0000 ****
1206 C177 3.1460 28.3270 23.0660 c3 1 MOL21 0.0000 ****
1207 C178 4.0000 28.4160 25.0420 c3 1 MOL21 0.0000 ****
1208 C179 5.1650 27.9390 25.9300 c3 1 MOL21 0.0000 ****
1209 C180 6.2100 28.3260 24.8680 c3 1 MOL21 0.0000 ****
1210 N36 7.6360 28.0110 25.2510 n3 1 MOL21 0.0000 ****
1211 H491 4.2610 28.5610 23.1080 ho 1 MOL21 0.0000 ****
1212 H492 2.9950 27.1970 23.0590 ho 1 MOL21 0.0000 ****
1213 H493 2.6290 28.7740 23.9790 ho 1 MOL21 0.0000 ****
1214 H494 3.2290 25.8510 21.6820 ho 1 MOL21 0.0000 ****
1215 H495 4.3230 29.4210 22.3630 ho 1 MOL21 0.0000 ****
1216 H496 4.4100 26.2280 23.0710 ho 1 MOL21 0.0000 ****
1217 H497 4.4760 28.8040 24.0820 ho 1 MOL21 0.0000 ****
1218 H498 3.5380 27.4080 24.7790 ho 1 MOL21 0.0000 ****
1219 H499 5.1330 26.8140 26.1110 ho 1 MOL21 0.0000 ****
1220 H500 5.1670 28.5310 26.9050 ho 1 MOL21 0.0000 ****
1221 H501 6.1260 29.4440 24.6640 ho 1 MOL21 0.0000 ****
1222 H502 5.9940 27.7630 23.9000 ho 1 MOL21 0.0000 ****
1223 H503 7.7070 26.9510 25.5740 ho 1 MOL21 0.0000 ****
1224 H504 7.9500 28.6730 26.0850 ho 1 MOL21 0.0000 ****
1225 O361 -2.4950 32.2330 22.7780 oh 1 MOL21 0.0000 ****
1226 O362 -1.1390 30.8530 24.5800 oh 1 MOL21 0.0000 ****
1227 O363 -0.6210 32.7180 26.3820 oh 1 MOL21 0.0000 ****
1228 O364 -3.1160 33.3090 25.8690 oh 1 MOL21 0.0000 ****
1229 O365 -3.6340 30.2610 24.0670 oh 1 MOL21 0.0000 ****
1230 O366 -1.7600 29.7770 22.2650 oh 1 MOL21 0.0000 ****
1231 SI145 -2.2550 30.7800 23.4230 Si 1 MOL21 0.0000 ****
1232 SI146 0.0000 31.7880 25.2240 Si 1 MOL21 0.0000 ****
1233 SI147 -2.0000 33.2360 21.6210 Si 1 MOL21 0.0000 ****
1234 O367 1.1390 30.8530 25.8690 oh 1 MOL21 0.0000 ****
1235 O368 0.6210 32.7180 24.0670 oh 1 MOL21 0.0000 ****
1236 SI148 2.5940 29.6750 25.4910 Si 1 MOL21 0.0000 ****
1237 O369 2.6720 29.9990 23.6100 oh 1 MOL21 0.0000 ****
1238 C181 3.7190 30.3510 22.6250 c3 1 MOL21 0.0000 ****
1239 O370 2.5660 33.8230 21.8360 oh 1 MOL21 0.0000 ****
1240 C182 3.1460 33.2400 23.0660 c3 1 MOL21 0.0000 ****
1241 C183 4.0000 33.3290 25.0420 c3 1 MOL21 0.0000 ****
1242 C184 5.1650 32.8520 25.9300 c3 1 MOL21 0.0000 ****
1243 C185 6.2100 33.2390 24.8680 c3 1 MOL21 0.0000 ****
1244 N37 7.6360 32.9240 25.2510 n3 1 MOL21 0.0000 ****
1245 H505 4.2610 33.4740 23.1080 ho 1 MOL21 0.0000 ****
1246 H506 2.9950 32.1100 23.0590 ho 1 MOL21 0.0000 ****
1247 H507 2.6290 33.6870 23.9790 ho 1 MOL21 0.0000 ****
1248 H508 3.2290 30.7640 21.6820 ho 1 MOL21 0.0000 ****
1249 H509 4.3230 34.3340 22.3630 ho 1 MOL21 0.0000 ****
1250 H510 4.4100 31.1410 23.0710 ho 1 MOL21 0.0000 ****
1251 H511 4.4760 33.7170 24.0820 ho 1 MOL21 0.0000 ****
1252 H512 3.5380 32.3210 24.7790 ho 1 MOL21 0.0000 ****
1253 H513 5.1330 31.7270 26.1110 ho 1 MOL21 0.0000 ****
1254 H514 5.1670 33.4440 26.9050 ho 1 MOL21 0.0000 ****
1255 H515 6.1260 34.3570 24.6640 ho 1 MOL21 0.0000 ****
1256 H516 5.9940 32.6760 23.9000 ho 1 MOL21 0.0000 ****
1257 H517 7.7070 31.8640 25.5740 ho 1 MOL21 0.0000 ****
1258 H518 7.9500 33.5860 26.0850 ho 1 MOL21 0.0000 ****
1259 O371 -2.4950 37.1460 22.7780 oh 1 MOL21 0.0000 ****
1260 O372 -1.1390 35.7660 24.5800 oh 1 MOL21 0.0000 ****
1261 O373 -0.6210 37.6310 26.3820 oh 1 MOL21 0.0000 ****
1262 O374 -3.1160 38.2220 25.8690 oh 1 MOL21 0.0000 ****
1263 O375 -3.6340 35.1740 24.0670 oh 1 MOL21 0.0000 ****
1264 O376 -1.7600 34.6900 22.2650 oh 1 MOL21 0.0000 ****
1265 SI149 -2.2550 35.6930 23.4230 Si 1 MOL21 0.0000 ****
1266 SI150 0.0000 36.7010 25.2240 Si 1 MOL21 0.0000 ****
1267 SI151 -2.0000 38.1490 21.6210 Si 1 MOL21 0.0000 ****
1268 O377 1.1390 35.7660 25.8690 oh 1 MOL21 0.0000 ****
1269 O378 0.6210 37.6310 24.0670 oh 1 MOL21 0.0000 ****
1270 SI152 2.5940 34.5880 25.4910 Si 1 MOL21 0.0000 ****
1271 O379 2.6720 34.9120 23.6100 oh 1 MOL21 0.0000 ****
1272 C186 3.7190 35.2640 22.6250 c3 1 MOL21 0.0000 ****
1273 O380 2.5660 38.7360 21.8360 oh 1 MOL21 0.0000 ****
1274 C187 3.1460 38.1530 23.0660 c3 1 MOL21 0.0000 ****
1275 C188 4.0000 38.2420 25.0420 c3 1 MOL21 0.0000 ****
1276 C189 5.1650 37.7650 25.9300 c3 1 MOL21 0.0000 ****
1277 C190 6.2100 38.1520 24.8680 c3 1 MOL21 0.0000 ****
1278 N38 7.6360 37.8370 25.2510 n3 1 MOL21 0.0000 ****
1279 H519 4.2610 38.3870 23.1080 ho 1 MOL21 0.0000 ****
1280 H520 2.9950 37.0230 23.0590 ho 1 MOL21 0.0000 ****
1281 H521 2.6290 38.6000 23.9790 ho 1 MOL21 0.0000 ****
1282 H522 3.2290 35.6770 21.6820 ho 1 MOL21 0.0000 ****
1283 H523 4.3230 39.2470 22.3630 ho 1 MOL21 0.0000 ****
1284 H524 4.4100 36.0540 23.0710 ho 1 MOL21 0.0000 ****
1285 H525 4.4760 38.6300 24.0820 ho 1 MOL21 0.0000 ****
1286 H526 3.5380 37.2340 24.7790 ho 1 MOL21 0.0000 ****
1287 H527 5.1330 36.6400 26.1110 ho 1 MOL21 0.0000 ****
1288 H528 5.1670 38.3570 26.9050 ho 1 MOL21 0.0000 ****
1289 H529 6.1260 39.2700 24.6640 ho 1 MOL21 0.0000 ****
1290 H530 5.9940 37.5890 23.9000 ho 1 MOL21 0.0000 ****
1291 H531 7.7070 36.7770 25.5740 ho 1 MOL21 0.0000 ****
1292 H532 7.9500 38.4990 26.0850 ho 1 MOL21 0.0000 ****
1293 O381 -2.4950 42.0590 22.7780 oh 1 MOL21 0.0000 ****
1294 O382 -1.1390 40.6790 24.5800 oh 1 MOL21 0.0000 ****
1295 O383 -0.6210 42.5440 26.3820 oh 1 MOL21 0.0000 ****
1296 O384 -3.1160 43.1350 25.8690 oh 1 MOL21 0.0000 ****
1297 O385 -3.6340 40.0870 24.0670 oh 1 MOL21 0.0000 ****
1298 O386 -1.7600 39.6030 22.2650 oh 1 MOL21 0.0000 ****
1299 SI153 -2.2550 40.6060 23.4230 Si 1 MOL21 0.0000 ****
1300 SI154 0.0000 41.6140 25.2240 Si 1 MOL21 0.0000 ****
1301 SI155 -2.0000 43.0620 21.6210 Si 1 MOL21 0.0000 ****
1302 O387 1.1390 40.6790 25.8690 oh 1 MOL21 0.0000 ****
1303 O388 0.6210 42.5440 24.0670 oh 1 MOL21 0.0000 ****
1304 SI156 2.5940 39.5010 25.4910 Si 1 MOL21 0.0000 ****
1305 O389 2.6720 39.8250 23.6100 oh 1 MOL21 0.0000 ****
1306 C191 3.7190 40.1770 22.6250 c3 1 MOL21 0.0000 ****
1307 O390 2.5660 43.6490 21.8360 oh 1 MOL21 0.0000 ****
1308 C192 3.1460 43.0660 23.0660 c3 1 MOL21 0.0000 ****
1309 C193 4.0000 43.1550 25.0420 c3 1 MOL21 0.0000 ****
1310 C194 5.1650 42.6780 25.9300 c3 1 MOL21 0.0000 ****
1311 C195 6.2100 43.0650 24.8680 c3 1 MOL21 0.0000 ****
1312 N39 7.6360 42.7500 25.2510 n3 1 MOL21 0.0000 ****
1313 H533 4.2610 43.3000 23.1080 ho 1 MOL21 0.0000 ****
1314 H534 2.9950 41.9360 23.0590 ho 1 MOL21 0.0000 ****
1315 H535 2.6290 43.5130 23.9790 ho 1 MOL21 0.0000 ****
1316 H536 3.2290 40.5900 21.6820 ho 1 MOL21 0.0000 ****
1317 H537 4.3230 44.1600 22.3630 ho 1 MOL21 0.0000 ****
1318 H538 4.4100 40.9670 23.0710 ho 1 MOL21 0.0000 ****
1319 H539 4.4760 43.5430 24.0820 ho 1 MOL21 0.0000 ****
1320 H540 3.5380 42.1470 24.7790 ho 1 MOL21 0.0000 ****
1321 H541 5.1330 41.5530 26.1110 ho 1 MOL21 0.0000 ****
1322 H542 5.1670 43.2700 26.9050 ho 1 MOL21 0.0000 ****
1323 H543 6.1260 44.1830 24.6640 ho 1 MOL21 0.0000 ****
1324 H544 5.9940 42.5020 23.9000 ho 1 MOL21 0.0000 ****
1325 H545 7.7070 41.6900 25.5740 ho 1 MOL21 0.0000 ****
1326 H546 7.9500 43.4120 26.0850 ho 1 MOL21 0.0000 ****
1327 O391 -2.4950 46.9720 22.7780 oh 1 MOL21 0.0000 ****
1328 O392 -1.1390 45.5920 24.5800 oh 1 MOL21 0.0000 ****
1329 O393 -0.6210 47.4570 26.3820 oh 1 MOL21 0.0000 ****
1330 O394 -3.1160 48.0480 25.8690 oh 1 MOL21 0.0000 ****
1331 O395 -3.6340 45.0000 24.0670 oh 1 MOL21 0.0000 ****
1332 O396 -1.7600 44.5160 22.2650 oh 1 MOL21 0.0000 ****
1333 SI157 -2.2550 45.5190 23.4230 Si 1 MOL21 0.0000 ****
1334 SI158 0.0000 46.5270 25.2240 Si 1 MOL21 0.0000 ****
1335 SI159 -2.0000 47.9750 21.6210 Si 1 MOL21 0.0000 ****
1336 O397 1.1390 45.5920 25.8690 oh 1 MOL21 0.0000 ****
1337 O398 0.6210 47.4570 24.0670 oh 1 MOL21 0.0000 ****
1338 SI160 2.5940 44.4140 25.4910 Si 1 MOL21 0.0000 ****
1339 O399 2.6720 44.7380 23.6100 oh 1 MOL21 0.0000 ****
1340 C196 3.7190 45.0900 22.6250 c3 1 MOL21 0.0000 ****
1341 O400 2.5660 48.5620 21.8360 oh 1 MOL21 0.0000 ****
1342 C197 3.1460 47.9790 23.0660 c3 1 MOL21 0.0000 ****
1343 C198 4.0000 48.0680 25.0420 c3 1 MOL21 0.0000 ****
1344 C199 5.1650 47.5910 25.9300 c3 1 MOL21 0.0000 ****
1345 C200 6.2100 47.9780 24.8680 c3 1 MOL21 0.0000 ****
1346 N40 7.6360 47.6630 25.2510 n3 1 MOL21 0.0000 ****
1347 H547 4.2610 48.2130 23.1080 ho 1 MOL21 0.0000 ****
1348 H548 2.9950 46.8490 23.0590 ho 1 MOL21 0.0000 ****
1349 H549 2.6290 48.4260 23.9790 ho 1 MOL21 0.0000 ****
1350 H550 3.2290 45.5030 21.6820 ho 1 MOL21 0.0000 ****
1351 H551 4.3230 49.0730 22.3630 ho 1 MOL21 0.0000 ****
1352 H552 4.4100 45.8800 23.0710 ho 1 MOL21 0.0000 ****
1353 H553 4.4760 48.4560 24.0820 ho 1 MOL21 0.0000 ****
1354 H554 3.5380 47.0600 24.7790 ho 1 MOL21 0.0000 ****
1355 H555 5.1330 46.4660 26.1110 ho 1 MOL21 0.0000 ****
1356 H556 5.1670 48.1830 26.9050 ho 1 MOL21 0.0000 ****
1357 H557 6.1260 49.0960 24.6640 ho 1 MOL21 0.0000 ****
1358 H558 5.9940 47.4150 23.9000 ho 1 MOL21 0.0000 ****
1359 H559 7.7070 46.6030 25.5740 ho 1 MOL21 0.0000 ****
1360 H560 7.9500 48.3250 26.0850 ho 1 MOL21 0.0000 ****
1361 O401 -2.4950 2.7550 28.1830 oh 1 MOL21 0.0000 ****
1362 O402 -1.1390 1.3750 29.9850 oh 1 MOL21 0.0000 ****
1363 O403 -0.6210 3.2400 31.7870 oh 1 MOL21 0.0000 ****
1364 O404 -3.1160 3.8310 31.2740 oh 1 MOL21 0.0000 ****
1365 O405 -3.6340 0.7830 29.4720 oh 1 MOL21 0.0000 ****
1366 O406 -1.7600 0.2990 27.6700 oh 1 MOL21 0.0000 ****
1367 SI161 -2.2550 1.3020 28.8280 Si 1 MOL21 0.0000 ****
1368 SI162 0.0000 2.3100 30.6290 Si 1 MOL21 0.0000 ****
1369 SI163 -2.0000 3.7580 27.0260 Si 1 MOL21 0.0000 ****
1370 O407 1.1390 1.3750 31.2740 oh 1 MOL21 0.0000 ****
1371 O408 0.6210 3.2400 29.4720 oh 1 MOL21 0.0000 ****
1372 SI164 2.5940 0.1970 30.8960 Si 1 MOL21 0.0000 ****
1373 O409 2.6720 0.5210 29.0150 oh 1 MOL21 0.0000 ****
1374 C201 3.7190 0.8730 28.0300 c3 1 MOL21 0.0000 ****
1375 O410 2.5660 4.3450 27.2410 oh 1 MOL21 0.0000 ****
1376 C202 3.1460 3.7620 28.4710 c3 1 MOL21 0.0000 ****
1377 C203 4.0000 3.8510 30.4480 c3 1 MOL21 0.0000 ****
1378 C204 5.1650 3.3740 31.3350 c3 1 MOL21 0.0000 ****
1379 C205 6.2100 3.7610 30.2730 c3 1 MOL21 0.0000 ****
1380 N41 7.6360 3.4460 30.6560 n3 1 MOL21 0.0000 ****
1381 H561 4.2610 3.9960 28.5140 ho 1 MOL21 0.0000 ****
1382 H562 2.9950 2.6320 28.4640 ho 1 MOL21 0.0000 ****
1383 H563 2.6290 4.2090 29.3840 ho 1 MOL21 0.0000 ****
1384 H564 3.2290 1.2860 27.0870 ho 1 MOL21 0.0000 ****
1385 H565 4.3230 4.8560 27.7690 ho 1 MOL21 0.0000 ****
1386 H566 4.4100 1.6630 28.4760 ho 1 MOL21 0.0000 ****
1387 H567 4.4760 4.2390 29.4870 ho 1 MOL21 0.0000 ****
1388 H568 3.5380 2.8430 30.1840 ho 1 MOL21 0.0000 ****
1389 H569 5.1330 2.2490 31.5170 ho 1 MOL21 0.0000 ****
1390 H570 5.1670 3.9660 32.3100 ho 1 MOL21 0.0000 ****
1391 H571 6.1260 4.8790 30.0700 ho 1 MOL21 0.0000 ****
1392 H572 5.9940 3.1980 29.3050 ho 1 MOL21 0.0000 ****
1393 H573 7.7070 2.3860 30.9790 ho 1 MOL21 0.0000 ****
1394 H574 7.9500 4.1080 31.4900 ho 1 MOL21 0.0000 ****
1395 O411 -2.4950 7.6680 28.1830 oh 1 MOL21 0.0000 ****
1396 O412 -1.1390 6.2880 29.9850 oh 1 MOL21 0.0000 ****
1397 O413 -0.6210 8.1530 31.7870 oh 1 MOL21 0.0000 ****
1398 O414 -3.1160 8.7440 31.2740 oh 1 MOL21 0.0000 ****
1399 O415 -3.6340 5.6960 29.4720 oh 1 MOL21 0.0000 ****
1400 O416 -1.7600 5.2120 27.6700 oh 1 MOL21 0.0000 ****
1401 SI165 -2.2550 6.2150 28.8280 Si 1 MOL21 0.0000 ****
1402 SI166 0.0000 7.2230 30.6290 Si 1 MOL21 0.0000 ****
1403 SI167 -2.0000 8.6710 27.0260 Si 1 MOL21 0.0000 ****
1404 O417 1.1390 6.2880 31.2740 oh 1 MOL21 0.0000 ****
1405 O418 0.6210 8.1530 29.4720 oh 1 MOL21 0.0000 ****
1406 SI168 2.5940 5.1100 30.8960 Si 1 MOL21 0.0000 ****
1407 O419 2.6720 5.4340 29.0150 oh 1 MOL21 0.0000 ****
1408 C206 3.7190 5.7860 28.0300 c3 1 MOL21 0.0000 ****
1409 O420 2.5660 9.2580 27.2410 oh 1 MOL21 0.0000 ****
1410 C207 3.1460 8.6750 28.4710 c3 1 MOL21 0.0000 ****
1411 C208 4.0000 8.7640 30.4480 c3 1 MOL21 0.0000 ****
1412 C209 5.1650 8.2870 31.3350 c3 1 MOL21 0.0000 ****
1413 C210 6.2100 8.6740 30.2730 c3 1 MOL21 0.0000 ****
1414 N42 7.6360 8.3590 30.6560 n3 1 MOL21 0.0000 ****
1415 H575 4.2610 8.9090 28.5140 ho 1 MOL21 0.0000 ****
1416 H576 2.9950 7.5450 28.4640 ho 1 MOL21 0.0000 ****
1417 H577 2.6290 9.1220 29.3840 ho 1 MOL21 0.0000 ****
1418 H578 3.2290 6.1990 27.0870 ho 1 MOL21 0.0000 ****
1419 H579 4.3230 9.7690 27.7690 ho 1 MOL21 0.0000 ****
1420 H580 4.4100 6.5760 28.4760 ho 1 MOL21 0.0000 ****
1421 H581 4.4760 9.1520 29.4870 ho 1 MOL21 0.0000 ****
1422 H582 3.5380 7.7560 30.1840 ho 1 MOL21 0.0000 ****
1423 H583 5.1330 7.1620 31.5170 ho 1 MOL21 0.0000 ****
1424 H584 5.1670 8.8790 32.3100 ho 1 MOL21 0.0000 ****
1425 H585 6.1260 9.7920 30.0700 ho 1 MOL21 0.0000 ****
1426 H586 5.9940 8.1110 29.3050 ho 1 MOL21 0.0000 ****
1427 H587 7.7070 7.2990 30.9790 ho 1 MOL21 0.0000 ****
1428 H588 7.9500 9.0210 31.4900 ho 1 MOL21 0.0000 ****
1429 O421 -2.4950 12.5810 28.1830 oh 1 MOL21 0.0000 ****
1430 O422 -1.1390 11.2010 29.9850 oh 1 MOL21 0.0000 ****
1431 O423 -0.6210 13.0660 31.7870 oh 1 MOL21 0.0000 ****
1432 O424 -3.1160 13.6570 31.2740 oh 1 MOL21 0.0000 ****
1433 O425 -3.6340 10.6090 29.4720 oh 1 MOL21 0.0000 ****
1434 O426 -1.7600 10.1250 27.6700 oh 1 MOL21 0.0000 ****
1435 SI169 -2.2550 11.1280 28.8280 Si 1 MOL21 0.0000 ****
1436 SI170 0.0000 12.1360 30.6290 Si 1 MOL21 0.0000 ****
1437 SI171 -2.0000 13.5840 27.0260 Si 1 MOL21 0.0000 ****
1438 O427 1.1390 11.2010 31.2740 oh 1 MOL21 0.0000 ****
1439 O428 0.6210 13.0660 29.4720 oh 1 MOL21 0.0000 ****
1440 SI172 2.5940 10.0230 30.8960 Si 1 MOL21 0.0000 ****
1441 O429 2.6720 10.3470 29.0150 oh 1 MOL21 0.0000 ****
1442 C211 3.7190 10.6990 28.0300 c3 1 MOL21 0.0000 ****
1443 O430 2.5660 14.1710 27.2410 oh 1 MOL21 0.0000 ****
1444 C212 3.1460 13.5880 28.4710 c3 1 MOL21 0.0000 ****
1445 C213 4.0000 13.6770 30.4480 c3 1 MOL21 0.0000 ****
1446 C214 5.1650 13.2000 31.3350 c3 1 MOL21 0.0000 ****
1447 C215 6.2100 13.5870 30.2730 c3 1 MOL21 0.0000 ****
1448 N43 7.6360 13.2720 30.6560 n3 1 MOL21 0.0000 ****
1449 H589 4.2610 13.8220 28.5140 ho 1 MOL21 0.0000 ****
1450 H590 2.9950 12.4580 28.4640 ho 1 MOL21 0.0000 ****
1451 H591 2.6290 14.0350 29.3840 ho 1 MOL21 0.0000 ****
1452 H592 3.2290 11.1120 27.0870 ho 1 MOL21 0.0000 ****
1453 H593 4.3230 14.6820 27.7690 ho 1 MOL21 0.0000 ****
1454 H594 4.4100 11.4890 28.4760 ho 1 MOL21 0.0000 ****
1455 H595 4.4760 14.0650 29.4870 ho 1 MOL21 0.0000 ****
1456 H596 3.5380 12.6690 30.1840 ho 1 MOL21 0.0000 ****
1457 H597 5.1330 12.0750 31.5170 ho 1 MOL21 0.0000 ****
1458 H598 5.1670 13.7920 32.3100 ho 1 MOL21 0.0000 ****
1459 H599 6.1260 14.7050 30.0700 ho 1 MOL21 0.0000 ****
1460 H600 5.9940 13.0240 29.3050 ho 1 MOL21 0.0000 ****
1461 H601 7.7070 12.2120 30.9790 ho 1 MOL21 0.0000 ****
1462 H602 7.9500 13.9340 31.4900 ho 1 MOL21 0.0000 ****
1463 O431 -2.4950 17.4940 28.1830 oh 1 MOL21 0.0000 ****
1464 O432 -1.1390 16.1140 29.9850 oh 1 MOL21 0.0000 ****
1465 O433 -0.6210 17.9790 31.7870 oh 1 MOL21 0.0000 ****
1466 O434 -3.1160 18.5700 31.2740 oh 1 MOL21 0.0000 ****
1467 O435 -3.6340 15.5220 29.4720 oh 1 MOL21 0.0000 ****
1468 O436 -1.7600 15.0380 27.6700 oh 1 MOL21 0.0000 ****
1469 SI173 -2.2550 16.0410 28.8280 Si 1 MOL21 0.0000 ****
1470 SI174 0.0000 17.0490 30.6290 Si 1 MOL21 0.0000 ****
1471 SI175 -2.0000 18.4970 27.0260 Si 1 MOL21 0.0000 ****
1472 O437 1.1390 16.1140 31.2740 oh 1 MOL21 0.0000 ****
1473 O438 0.6210 17.9790 29.4720 oh 1 MOL21 0.0000 ****
1474 SI176 2.5940 14.9360 30.8960 Si 1 MOL21 0.0000 ****
1475 O439 2.6720 15.2600 29.0150 oh 1 MOL21 0.0000 ****
1476 C216 3.7190 15.6120 28.0300 c3 1 MOL21 0.0000 ****
1477 O440 2.5660 19.0840 27.2410 oh 1 MOL21 0.0000 ****
1478 C217 3.1460 18.5010 28.4710 c3 1 MOL21 0.0000 ****
1479 C218 4.0000 18.5900 30.4480 c3 1 MOL21 0.0000 ****
1480 C219 5.1650 18.1130 31.3350 c3 1 MOL21 0.0000 ****
1481 C220 6.2100 18.5000 30.2730 c3 1 MOL21 0.0000 ****
1482 N44 7.6360 18.1850 30.6560 n3 1 MOL21 0.0000 ****
1483 H603 4.2610 18.7350 28.5140 ho 1 MOL21 0.0000 ****
1484 H604 2.9950 17.3710 28.4640 ho 1 MOL21 0.0000 ****
1485 H605 2.6290 18.9480 29.3840 ho 1 MOL21 0.0000 ****
1486 H606 3.2290 16.0250 27.0870 ho 1 MOL21 0.0000 ****
1487 H607 4.3230 19.5950 27.7690 ho 1 MOL21 0.0000 ****
1488 H608 4.4100 16.4020 28.4760 ho 1 MOL21 0.0000 ****
1489 H609 4.4760 18.9780 29.4870 ho 1 MOL21 0.0000 ****
1490 H610 3.5380 17.5820 30.1840 ho 1 MOL21 0.0000 ****
1491 H611 5.1330 16.9880 31.5170 ho 1 MOL21 0.0000 ****
1492 H612 5.1670 18.7050 32.3100 ho 1 MOL21 0.0000 ****
1493 H613 6.1260 19.6180 30.0700 ho 1 MOL21 0.0000 ****
1494 H614 5.9940 17.9370 29.3050 ho 1 MOL21 0.0000 ****
1495 H615 7.7070 17.1250 30.9790 ho 1 MOL21 0.0000 ****
1496 H616 7.9500 18.8470 31.4900 ho 1 MOL21 0.0000 ****
1497 O441 -2.4950 22.4070 28.1830 oh 1 MOL21 0.0000 ****
1498 O442 -1.1390 21.0270 29.9850 oh 1 MOL21 0.0000 ****
1499 O443 -0.6210 22.8920 31.7870 oh 1 MOL21 0.0000 ****
1500 O444 -3.1160 23.4830 31.2740 oh 1 MOL21 0.0000 ****
1501 O445 -3.6340 20.4350 29.4720 oh 1 MOL21 0.0000 ****
1502 O446 -1.7600 19.9510 27.6700 oh 1 MOL21 0.0000 ****
1503 SI177 -2.2550 20.9540 28.8280 Si 1 MOL21 0.0000 ****
1504 SI178 0.0000 21.9620 30.6290 Si 1 MOL21 0.0000 ****
1505 SI179 -2.0000 23.4100 27.0260 Si 1 MOL21 0.0000 ****
1506 O447 1.1390 21.0270 31.2740 oh 1 MOL21 0.0000 ****
1507 O448 0.6210 22.8920 29.4720 oh 1 MOL21 0.0000 ****
1508 SI180 2.5940 19.8490 30.8960 Si 1 MOL21 0.0000 ****
1509 O449 2.6720 20.1730 29.0150 oh 1 MOL21 0.0000 ****
1510 C221 3.7190 20.5250 28.0300 c3 1 MOL21 0.0000 ****
1511 O450 2.5660 23.9970 27.2410 oh 1 MOL21 0.0000 ****
1512 C222 3.1460 23.4140 28.4710 c3 1 MOL21 0.0000 ****
1513 C223 4.0000 23.5030 30.4480 c3 1 MOL21 0.0000 ****
1514 C224 5.1650 23.0260 31.3350 c3 1 MOL21 0.0000 ****
1515 C225 6.2100 23.4130 30.2730 c3 1 MOL21 0.0000 ****
1516 N45 7.6360 23.0980 30.6560 n3 1 MOL21 0.0000 ****
1517 H617 4.2610 23.6480 28.5140 ho 1 MOL21 0.0000 ****
1518 H618 2.9950 22.2840 28.4640 ho 1 MOL21 0.0000 ****
1519 H619 2.6290 23.8610 29.3840 ho 1 MOL21 0.0000 ****
1520 H620 3.2290 20.9380 27.0870 ho 1 MOL21 0.0000 ****
1521 H621 4.3230 24.5080 27.7690 ho 1 MOL21 0.0000 ****
1522 H622 4.4100 21.3150 28.4760 ho 1 MOL21 0.0000 ****
1523 H623 4.4760 23.8910 29.4870 ho 1 MOL21 0.0000 ****
1524 H624 3.5380 22.4950 30.1840 ho 1 MOL21 0.0000 ****
1525 H625 5.1330 21.9010 31.5170 ho 1 MOL21 0.0000 ****
1526 H626 5.1670 23.6180 32.3100 ho 1 MOL21 0.0000 ****
1527 H627 6.1260 24.5310 30.0700 ho 1 MOL21 0.0000 ****
1528 H628 5.9940 22.8500 29.3050 ho 1 MOL21 0.0000 ****
1529 H629 7.7070 22.0380 30.9790 ho 1 MOL21 0.0000 ****
1530 H630 7.9500 23.7600 31.4900 ho 1 MOL21 0.0000 ****
1531 O451 -2.4950 27.3200 28.1830 oh 1 MOL21 0.0000 ****
1532 O452 -1.1390 25.9400 29.9850 oh 1 MOL21 0.0000 ****
1533 O453 -0.6210 27.8050 31.7870 oh 1 MOL21 0.0000 ****
1534 O454 -3.1160 28.3960 31.2740 oh 1 MOL21 0.0000 ****
1535 O455 -3.6340 25.3480 29.4720 oh 1 MOL21 0.0000 ****
1536 O456 -1.7600 24.8640 27.6700 oh 1 MOL21 0.0000 ****
1537 SI181 -2.2550 25.8670 28.8280 Si 1 MOL21 0.0000 ****
1538 SI182 0.0000 26.8750 30.6290 Si 1 MOL21 0.0000 ****
1539 SI183 -2.0000 28.3230 27.0260 Si 1 MOL21 0.0000 ****
1540 O457 1.1390 25.9400 31.2740 oh 1 MOL21 0.0000 ****
1541 O458 0.6210 27.8050 29.4720 oh 1 MOL21 0.0000 ****
1542 SI184 2.5940 24.7620 30.8960 Si 1 MOL21 0.0000 ****
1543 O459 2.6720 25.0860 29.0150 oh 1 MOL21 0.0000 ****
1544 C226 3.7190 25.4380 28.0300 c3 1 MOL21 0.0000 ****
1545 O460 2.5660 28.9100 27.2410 oh 1 MOL21 0.0000 ****
1546 C227 3.1460 28.3270 28.4710 c3 1 MOL21 0.0000 ****
1547 C228 4.0000 28.4160 30.4480 c3 1 MOL21 0.0000 ****
1548 C229 5.1650 27.9390 31.3350 c3 1 MOL21 0.0000 ****
1549 C230 6.2100 28.3260 30.2730 c3 1 MOL21 0.0000 ****
1550 N46 7.6360 28.0110 30.6560 n3 1 MOL21 0.0000 ****
1551 H631 4.2610 28.5610 28.5140 ho 1 MOL21 0.0000 ****
1552 H632 2.9950 27.1970 28.4640 ho 1 MOL21 0.0000 ****
1553 H633 2.6290 28.7740 29.3840 ho 1 MOL21 0.0000 ****
1554 H634 3.2290 25.8510 27.0870 ho 1 MOL21 0.0000 ****
1555 H635 4.3230 29.4210 27.7690 ho 1 MOL21 0.0000 ****
1556 H636 4.4100 26.2280 28.4760 ho 1 MOL21 0.0000 ****
1557 H637 4.4760 28.8040 29.4870 ho 1 MOL21 0.0000 ****
1558 H638 3.5380 27.4080 30.1840 ho 1 MOL21 0.0000 ****
1559 H639 5.1330 26.8140 31.5170 ho 1 MOL21 0.0000 ****
1560 H640 5.1670 28.5310 32.3100 ho 1 MOL21 0.0000 ****
1561 H641 6.1260 29.4440 30.0700 ho 1 MOL21 0.0000 ****
1562 H642 5.9940 27.7630 29.3050 ho 1 MOL21 0.0000 ****
1563 H643 7.7070 26.9510 30.9790 ho 1 MOL21 0.0000 ****
1564 H644 7.9500 28.6730 31.4900 ho 1 MOL21 0.0000 ****
1565 O461 -2.4950 32.2330 28.1830 oh 1 MOL21 0.0000 ****
1566 O462 -1.1390 30.8530 29.9850 oh 1 MOL21 0.0000 ****
1567 O463 -0.6210 32.7180 31.7870 oh 1 MOL21 0.0000 ****
1568 O464 -3.1160 33.3090 31.2740 oh 1 MOL21 0.0000 ****
1569 O465 -3.6340 30.2610 29.4720 oh 1 MOL21 0.0000 ****
1570 O466 -1.7600 29.7770 27.6700 oh 1 MOL21 0.0000 ****
1571 SI185 -2.2550 30.7800 28.8280 Si 1 MOL21 0.0000 ****
1572 SI186 0.0000 31.7880 30.6290 Si 1 MOL21 0.0000 ****
1573 SI187 -2.0000 33.2360 27.0260 Si 1 MOL21 0.0000 ****
1574 O467 1.1390 30.8530 31.2740 oh 1 MOL21 0.0000 ****
1575 O468 0.6210 32.7180 29.4720 oh 1 MOL21 0.0000 ****
1576 SI188 2.5940 29.6750 30.8960 Si 1 MOL21 0.0000 ****
1577 O469 2.6720 29.9990 29.0150 oh 1 MOL21 0.0000 ****
1578 C231 3.7190 30.3510 28.0300 c3 1 MOL21 0.0000 ****
1579 O470 2.5660 33.8230 27.2410 oh 1 MOL21 0.0000 ****
1580 C232 3.1460 33.2400 28.4710 c3 1 MOL21 0.0000 ****
1581 C233 4.0000 33.3290 30.4480 c3 1 MOL21 0.0000 ****
1582 C234 5.1650 32.8520 31.3350 c3 1 MOL21 0.0000 ****
1583 C235 6.2100 33.2390 30.2730 c3 1 MOL21 0.0000 ****
1584 N47 7.6360 32.9240 30.6560 n3 1 MOL21 0.0000 ****
1585 H645 4.2610 33.4740 28.5140 ho 1 MOL21 0.0000 ****
1586 H646 2.9950 32.1100 28.4640 ho 1 MOL21 0.0000 ****
1587 H647 2.6290 33.6870 29.3840 ho 1 MOL21 0.0000 ****
1588 H648 3.2290 30.7640 27.0870 ho 1 MOL21 0.0000 ****
1589 H649 4.3230 34.3340 27.7690 ho 1 MOL21 0.0000 ****
1590 H650 4.4100 31.1410 28.4760 ho 1 MOL21 0.0000 ****
1591 H651 4.4760 33.7170 29.4870 ho 1 MOL21 0.0000 ****
1592 H652 3.5380 32.3210 30.1840 ho 1 MOL21 0.0000 ****
1593 H653 5.1330 31.7270 31.5170 ho 1 MOL21 0.0000 ****
1594 H654 5.1670 33.4440 32.3100 ho 1 MOL21 0.0000 ****
1595 H655 6.1260 34.3570 30.0700 ho 1 MOL21 0.0000 ****
1596 H656 5.9940 32.6760 29.3050 ho 1 MOL21 0.0000 ****
1597 H657 7.7070 31.8640 30.9790 ho 1 MOL21 0.0000 ****
1598 H658 7.9500 33.5860 31.4900 ho 1 MOL21 0.0000 ****
1599 O471 -2.4950 37.1460 28.1830 oh 1 MOL21 0.0000 ****
1600 O472 -1.1390 35.7660 29.9850 oh 1 MOL21 0.0000 ****
1601 O473 -0.6210 37.6310 31.7870 oh 1 MOL21 0.0000 ****
1602 O474 -3.1160 38.2220 31.2740 oh 1 MOL21 0.0000 ****
1603 O475 -3.6340 35.1740 29.4720 oh 1 MOL21 0.0000 ****
1604 O476 -1.7600 34.6900 27.6700 oh 1 MOL21 0.0000 ****
1605 SI189 -2.2550 35.6930 28.8280 Si 1 MOL21 0.0000 ****
1606 SI190 0.0000 36.7010 30.6290 Si 1 MOL21 0.0000 ****
1607 SI191 -2.0000 38.1490 27.0260 Si 1 MOL21 0.0000 ****
1608 O477 1.1390 35.7660 31.2740 oh 1 MOL21 0.0000 ****
1609 O478 0.6210 37.6310 29.4720 oh 1 MOL21 0.0000 ****
1610 SI192 2.5940 34.5880 30.8960 Si 1 MOL21 0.0000 ****
1611 O479 2.6720 34.9120 29.0150 oh 1 MOL21 0.0000 ****
1612 C236 3.7190 35.2640 28.0300 c3 1 MOL21 0.0000 ****
1613 O480 2.5660 38.7360 27.2410 oh 1 MOL21 0.0000 ****
1614 C237 3.1460 38.1530 28.4710 c3 1 MOL21 0.0000 ****
1615 C238 4.0000 38.2420 30.4480 c3 1 MOL21 0.0000 ****
1616 C239 5.1650 37.7650 31.3350 c3 1 MOL21 0.0000 ****
1617 C240 6.2100 38.1520 30.2730 c3 1 MOL21 0.0000 ****
1618 N48 7.6360 37.8370 30.6560 n3 1 MOL21 0.0000 ****
1619 H659 4.2610 38.3870 28.5140 ho 1 MOL21 0.0000 ****
1620 H660 2.9950 37.0230 28.4640 ho 1 MOL21 0.0000 ****
1621 H661 2.6290 38.6000 29.3840 ho 1 MOL21 0.0000 ****
1622 H662 3.2290 35.6770 27.0870 ho 1 MOL21 0.0000 ****
1623 H663 4.3230 39.2470 27.7690 ho 1 MOL21 0.0000 ****
1624 H664 4.4100 36.0540 28.4760 ho 1 MOL21 0.0000 ****
1625 H665 4.4760 38.6300 29.4870 ho 1 MOL21 0.0000 ****
1626 H666 3.5380 37.2340 30.1840 ho 1 MOL21 0.0000 ****
1627 H667 5.1330 36.6400 31.5170 ho 1 MOL21 0.0000 ****
1628 H668 5.1670 38.3570 32.3100 ho 1 MOL21 0.0000 ****
1629 H669 6.1260 39.2700 30.0700 ho 1 MOL21 0.0000 ****
1630 H670 5.9940 37.5890 29.3050 ho 1 MOL21 0.0000 ****
1631 H671 7.7070 36.7770 30.9790 ho 1 MOL21 0.0000 ****
1632 H672 7.9500 38.4990 31.4900 ho 1 MOL21 0.0000 ****
1633 O481 -2.4950 42.0590 28.1830 oh 1 MOL21 0.0000 ****
1634 O482 -1.1390 40.6790 29.9850 oh 1 MOL21 0.0000 ****
1635 O483 -0.6210 42.5440 31.7870 oh 1 MOL21 0.0000 ****
1636 O484 -3.1160 43.1350 31.2740 oh 1 MOL21 0.0000 ****
1637 O485 -3.6340 40.0870 29.4720 oh 1 MOL21 0.0000 ****
1638 O486 -1.7600 39.6030 27.6700 oh 1 MOL21 0.0000 ****
1639 SI193 -2.2550 40.6060 28.8280 Si 1 MOL21 0.0000 ****
1640 SI194 0.0000 41.6140 30.6290 Si 1 MOL21 0.0000 ****
1641 SI195 -2.0000 43.0620 27.0260 Si 1 MOL21 0.0000 ****
1642 O487 1.1390 40.6790 31.2740 oh 1 MOL21 0.0000 ****
1643 O488 0.6210 42.5440 29.4720 oh 1 MOL21 0.0000 ****
1644 SI196 2.5940 39.5010 30.8960 Si 1 MOL21 0.0000 ****
1645 O489 2.6720 39.8250 29.0150 oh 1 MOL21 0.0000 ****
1646 C241 3.7190 40.1770 28.0300 c3 1 MOL21 0.0000 ****
1647 O490 2.5660 43.6490 27.2410 oh 1 MOL21 0.0000 ****
1648 C242 3.1460 43.0660 28.4710 c3 1 MOL21 0.0000 ****
1649 C243 4.0000 43.1550 30.4480 c3 1 MOL21 0.0000 ****
1650 C244 5.1650 42.6780 31.3350 c3 1 MOL21 0.0000 ****
1651 C245 6.2100 43.0650 30.2730 c3 1 MOL21 0.0000 ****
1652 N49 7.6360 42.7500 30.6560 n3 1 MOL21 0.0000 ****
1653 H673 4.2610 43.3000 28.5140 ho 1 MOL21 0.0000 ****
1654 H674 2.9950 41.9360 28.4640 ho 1 MOL21 0.0000 ****
1655 H675 2.6290 43.5130 29.3840 ho 1 MOL21 0.0000 ****
1656 H676 3.2290 40.5900 27.0870 ho 1 MOL21 0.0000 ****
1657 H677 4.3230 44.1600 27.7690 ho 1 MOL21 0.0000 ****
1658 H678 4.4100 40.9670 28.4760 ho 1 MOL21 0.0000 ****
1659 H679 4.4760 43.5430 29.4870 ho 1 MOL21 0.0000 ****
1660 H680 3.5380 42.1470 30.1840 ho 1 MOL21 0.0000 ****
1661 H681 5.1330 41.5530 31.5170 ho 1 MOL21 0.0000 ****
1662 H682 5.1670 43.2700 32.3100 ho 1 MOL21 0.0000 ****
1663 H683 6.1260 44.1830 30.0700 ho 1 MOL21 0.0000 ****
1664 H684 5.9940 42.5020 29.3050 ho 1 MOL21 0.0000 ****
1665 H685 7.7070 41.6900 30.9790 ho 1 MOL21 0.0000 ****
1666 H686 7.9500 43.4120 31.4900 ho 1 MOL21 0.0000 ****
1667 O491 -2.4950 46.9720 28.1830 oh 1 MOL21 0.0000 ****
1668 O492 -1.1390 45.5920 29.9850 oh 1 MOL21 0.0000 ****
1669 O493 -0.6210 47.4570 31.7870 oh 1 MOL21 0.0000 ****
1670 O494 -3.1160 48.0480 31.2740 oh 1 MOL21 0.0000 ****
1671 O495 -3.6340 45.0000 29.4720 oh 1 MOL21 0.0000 ****
1672 O496 -1.7600 44.5160 27.6700 oh 1 MOL21 0.0000 ****
1673 SI197 -2.2550 45.5190 28.8280 Si 1 MOL21 0.0000 ****
1674 SI198 0.0000 46.5270 30.6290 Si 1 MOL21 0.0000 ****
1675 SI199 -2.0000 47.9750 27.0260 Si 1 MOL21 0.0000 ****
1676 O497 1.1390 45.5920 31.2740 oh 1 MOL21 0.0000 ****
1677 O498 0.6210 47.4570 29.4720 oh 1 MOL21 0.0000 ****
1678 SI200 2.5940 44.4140 30.8960 Si 1 MOL21 0.0000 ****
1679 O499 2.6720 44.7380 29.0150 oh 1 MOL21 0.0000 ****
1680 C246 3.7190 45.0900 28.0300 c3 1 MOL21 0.0000 ****
1681 O500 2.5660 48.5620 27.2410 oh 1 MOL21 0.0000 ****
1682 C247 3.1460 47.9790 28.4710 c3 1 MOL21 0.0000 ****
1683 C248 4.0000 48.0680 30.4480 c3 1 MOL21 0.0000 ****
1684 C249 5.1650 47.5910 31.3350 c3 1 MOL21 0.0000 ****
1685 C250 6.2100 47.9780 30.2730 c3 1 MOL21 0.0000 ****
1686 N50 7.6360 47.6630 30.6560 n3 1 MOL21 0.0000 ****
1687 H687 4.2610 48.2130 28.5140 ho 1 MOL21 0.0000 ****
1688 H688 2.9950 46.8490 28.4640 ho 1 MOL21 0.0000 ****
1689 H689 2.6290 48.4260 29.3840 ho 1 MOL21 0.0000 ****
1690 H690 3.2290 45.5030 27.0870 ho 1 MOL21 0.0000 ****
1691 H691 4.3230 49.0730 27.7690 ho 1 MOL21 0.0000 ****
1692 H692 4.4100 45.8800 28.4760 ho 1 MOL21 0.0000 ****
1693 H693 4.4760 48.4560 29.4870 ho 1 MOL21 0.0000 ****
1694 H694 3.5380 47.0600 30.1840 ho 1 MOL21 0.0000 ****
1695 H695 5.1330 46.4660 31.5170 ho 1 MOL21 0.0000 ****
1696 H696 5.1670 48.1830 32.3100 ho 1 MOL21 0.0000 ****
1697 H697 6.1260 49.0960 30.0700 ho 1 MOL21 0.0000 ****
1698 H698 5.9940 47.4150 29.3050 ho 1 MOL21 0.0000 ****
1699 H699 7.7070 46.6030 30.9790 ho 1 MOL21 0.0000 ****
1700 H700 7.9500 48.3250 31.4900 ho 1 MOL21 0.0000 ****
1701 O501 -2.4950 2.7550 33.5880 oh 1 MOL21 0.0000 ****
1702 O502 -1.1390 1.3750 35.3900 oh 1 MOL21 0.0000 ****
1703 O503 -0.6210 3.2400 37.1920 oh 1 MOL21 0.0000 ****
1704 O504 -3.1160 3.8310 36.6790 oh 1 MOL21 0.0000 ****
1705 O505 -3.6340 0.7830 34.8770 oh 1 MOL21 0.0000 ****
1706 O506 -1.7600 0.2990 33.0760 oh 1 MOL21 0.0000 ****
1707 SI201 -2.2550 1.3020 34.2330 Si 1 MOL21 0.0000 ****
1708 SI202 0.0000 2.3100 36.0350 Si 1 MOL21 0.0000 ****
1709 SI203 -2.0000 3.7580 32.4310 Si 1 MOL21 0.0000 ****
1710 O507 1.1390 1.3750 36.6790 oh 1 MOL21 0.0000 ****
1711 O508 0.6210 3.2400 34.8770 oh 1 MOL21 0.0000 ****
1712 SI204 2.5940 0.1970 36.3010 Si 1 MOL21 0.0000 ****
1713 O509 2.6720 0.5210 34.4200 oh 1 MOL21 0.0000 ****
1714 C251 3.7190 0.8730 33.4350 c3 1 MOL21 0.0000 ****
1715 O510 2.5660 4.3450 32.6460 oh 1 MOL21 0.0000 ****
1716 C252 3.1460 3.7620 33.8760 c3 1 MOL21 0.0000 ****
1717 C253 4.0000 3.8510 35.8530 c3 1 MOL21 0.0000 ****
1718 C254 5.1650 3.3740 36.7410 c3 1 MOL21 0.0000 ****
1719 C255 6.2100 3.7610 35.6780 c3 1 MOL21 0.0000 ****
1720 N51 7.6360 3.4460 36.0620 n3 1 MOL21 0.0000 ****
1721 H701 4.2610 3.9960 33.9190 ho 1 MOL21 0.0000 ****
1722 H702 2.9950 2.6320 33.8690 ho 1 MOL21 0.0000 ****
1723 H703 2.6290 4.2090 34.7890 ho 1 MOL21 0.0000 ****
1724 H704 3.2290 1.2860 32.4920 ho 1 MOL21 0.0000 ****
1725 H705 4.3230 4.8560 33.1740 ho 1 MOL21 0.0000 ****
1726 H706 4.4100 1.6630 33.8810 ho 1 MOL21 0.0000 ****
1727 H707 4.4760 4.2390 34.8920 ho 1 MOL21 0.0000 ****
1728 H708 3.5380 2.8430 35.5890 ho 1 MOL21 0.0000 ****
1729 H709 5.1330 2.2490 36.9220 ho 1 MOL21 0.0000 ****
1730 H710 5.1670 3.9660 37.7150 ho 1 MOL21 0.0000 ****
1731 H711 6.1260 4.8790 35.4750 ho 1 MOL21 0.0000 ****
1732 H712 5.9940 3.1980 34.7100 ho 1 MOL21 0.0000 ****
1733 H713 7.7070 2.3860 36.3840 ho 1 MOL21 0.0000 ****
1734 H714 7.9500 4.1080 36.8950 ho 1 MOL21 0.0000 ****
1735 O511 -2.4950 7.6680 33.5880 oh 1 MOL21 0.0000 ****
1736 O512 -1.1390 6.2880 35.3900 oh 1 MOL21 0.0000 ****
1737 O513 -0.6210 8.1530 37.1920 oh 1 MOL21 0.0000 ****
1738 O514 -3.1160 8.7440 36.6790 oh 1 MOL21 0.0000 ****
1739 O515 -3.6340 5.6960 34.8770 oh 1 MOL21 0.0000 ****
1740 O516 -1.7600 5.2120 33.0760 oh 1 MOL21 0.0000 ****
1741 SI205 -2.2550 6.2150 34.2330 Si 1 MOL21 0.0000 ****
1742 SI206 0.0000 7.2230 36.0350 Si 1 MOL21 0.0000 ****
1743 SI207 -2.0000 8.6710 32.4310 Si 1 MOL21 0.0000 ****
1744 O517 1.1390 6.2880 36.6790 oh 1 MOL21 0.0000 ****
1745 O518 0.6210 8.1530 34.8770 oh 1 MOL21 0.0000 ****
1746 SI208 2.5940 5.1100 36.3010 Si 1 MOL21 0.0000 ****
1747 O519 2.6720 5.4340 34.4200 oh 1 MOL21 0.0000 ****
1748 C256 3.7190 5.7860 33.4350 c3 1 MOL21 0.0000 ****
1749 O520 2.5660 9.2580 32.6460 oh 1 MOL21 0.0000 ****
1750 C257 3.1460 8.6750 33.8760 c3 1 MOL21 0.0000 ****
1751 C258 4.0000 8.7640 35.8530 c3 1 MOL21 0.0000 ****
1752 C259 5.1650 8.2870 36.7410 c3 1 MOL21 0.0000 ****
1753 C260 6.2100 8.6740 35.6780 c3 1 MOL21 0.0000 ****
1754 N52 7.6360 8.3590 36.0620 n3 1 MOL21 0.0000 ****
1755 H715 4.2610 8.9090 33.9190 ho 1 MOL21 0.0000 ****
1756 H716 2.9950 7.5450 33.8690 ho 1 MOL21 0.0000 ****
1757 H717 2.6290 9.1220 34.7890 ho 1 MOL21 0.0000 ****
1758 H718 3.2290 6.1990 32.4920 ho 1 MOL21 0.0000 ****
1759 H719 4.3230 9.7690 33.1740 ho 1 MOL21 0.0000 ****
1760 H720 4.4100 6.5760 33.8810 ho 1 MOL21 0.0000 ****
1761 H721 4.4760 9.1520 34.8920 ho 1 MOL21 0.0000 ****
1762 H722 3.5380 7.7560 35.5890 ho 1 MOL21 0.0000 ****
1763 H723 5.1330 7.1620 36.9220 ho 1 MOL21 0.0000 ****
1764 H724 5.1670 8.8790 37.7150 ho 1 MOL21 0.0000 ****
1765 H725 6.1260 9.7920 35.4750 ho 1 MOL21 0.0000 ****
1766 H726 5.9940 8.1110 34.7100 ho 1 MOL21 0.0000 ****
1767 H727 7.7070 7.2990 36.3840 ho 1 MOL21 0.0000 ****
1768 H728 7.9500 9.0210 36.8950 ho 1 MOL21 0.0000 ****
1769 O521 -2.4950 12.5810 33.5880 oh 1 MOL21 0.0000 ****
1770 O522 -1.1390 11.2010 35.3900 oh 1 MOL21 0.0000 ****
1771 O523 -0.6210 13.0660 37.1920 oh 1 MOL21 0.0000 ****
1772 O524 -3.1160 13.6570 36.6790 oh 1 MOL21 0.0000 ****
1773 O525 -3.6340 10.6090 34.8770 oh 1 MOL21 0.0000 ****
1774 O526 -1.7600 10.1250 33.0760 oh 1 MOL21 0.0000 ****
1775 SI209 -2.2550 11.1280 34.2330 Si 1 MOL21 0.0000 ****
1776 SI210 0.0000 12.1360 36.0350 Si 1 MOL21 0.0000 ****
1777 SI211 -2.0000 13.5840 32.4310 Si 1 MOL21 0.0000 ****
1778 O527 1.1390 11.2010 36.6790 oh 1 MOL21 0.0000 ****
1779 O528 0.6210 13.0660 34.8770 oh 1 MOL21 0.0000 ****
1780 SI212 2.5940 10.0230 36.3010 Si 1 MOL21 0.0000 ****
1781 O529 2.6720 10.3470 34.4200 oh 1 MOL21 0.0000 ****
1782 C261 3.7190 10.6990 33.4350 c3 1 MOL21 0.0000 ****
1783 O530 2.5660 14.1710 32.6460 oh 1 MOL21 0.0000 ****
1784 C262 3.1460 13.5880 33.8760 c3 1 MOL21 0.0000 ****
1785 C263 4.0000 13.6770 35.8530 c3 1 MOL21 0.0000 ****
1786 C264 5.1650 13.2000 36.7410 c3 1 MOL21 0.0000 ****
1787 C265 6.2100 13.5870 35.6780 c3 1 MOL21 0.0000 ****
1788 N53 7.6360 13.2720 36.0620 n3 1 MOL21 0.0000 ****
1789 H729 4.2610 13.8220 33.9190 ho 1 MOL21 0.0000 ****
1790 H730 2.9950 12.4580 33.8690 ho 1 MOL21 0.0000 ****
1791 H731 2.6290 14.0350 34.7890 ho 1 MOL21 0.0000 ****
1792 H732 3.2290 11.1120 32.4920 ho 1 MOL21 0.0000 ****
1793 H733 4.3230 14.6820 33.1740 ho 1 MOL21 0.0000 ****
1794 H734 4.4100 11.4890 33.8810 ho 1 MOL21 0.0000 ****
1795 H735 4.4760 14.0650 34.8920 ho 1 MOL21 0.0000 ****
1796 H736 3.5380 12.6690 35.5890 ho 1 MOL21 0.0000 ****
1797 H737 5.1330 12.0750 36.9220 ho 1 MOL21 0.0000 ****
1798 H738 5.1670 13.7920 37.7150 ho 1 MOL21 0.0000 ****
1799 H739 6.1260 14.7050 35.4750 ho 1 MOL21 0.0000 ****
1800 H740 5.9940 13.0240 34.7100 ho 1 MOL21 0.0000 ****
1801 H741 7.7070 12.2120 36.3840 ho 1 MOL21 0.0000 ****
1802 H742 7.9500 13.9340 36.8950 ho 1 MOL21 0.0000 ****
1803 O531 -2.4950 17.4940 33.5880 oh 1 MOL21 0.0000 ****
1804 O532 -1.1390 16.1140 35.3900 oh 1 MOL21 0.0000 ****
1805 O533 -0.6210 17.9790 37.1920 oh 1 MOL21 0.0000 ****
1806 O534 -3.1160 18.5700 36.6790 oh 1 MOL21 0.0000 ****
1807 O535 -3.6340 15.5220 34.8770 oh 1 MOL21 0.0000 ****
1808 O536 -1.7600 15.0380 33.0760 oh 1 MOL21 0.0000 ****
1809 SI213 -2.2550 16.0410 34.2330 Si 1 MOL21 0.0000 ****
1810 SI214 0.0000 17.0490 36.0350 Si 1 MOL21 0.0000 ****
1811 SI215 -2.0000 18.4970 32.4310 Si 1 MOL21 0.0000 ****
1812 O537 1.1390 16.1140 36.6790 oh 1 MOL21 0.0000 ****
1813 O538 0.6210 17.9790 34.8770 oh 1 MOL21 0.0000 ****
1814 SI216 2.5940 14.9360 36.3010 Si 1 MOL21 0.0000 ****
1815 O539 2.6720 15.2600 34.4200 oh 1 MOL21 0.0000 ****
1816 C266 3.7190 15.6120 33.4350 c3 1 MOL21 0.0000 ****
1817 O540 2.5660 19.0840 32.6460 oh 1 MOL21 0.0000 ****
1818 C267 3.1460 18.5010 33.8760 c3 1 MOL21 0.0000 ****
1819 C268 4.0000 18.5900 35.8530 c3 1 MOL21 0.0000 ****
1820 C269 5.1650 18.1130 36.7410 c3 1 MOL21 0.0000 ****
1821 C270 6.2100 18.5000 35.6780 c3 1 MOL21 0.0000 ****
1822 N54 7.6360 18.1850 36.0620 n3 1 MOL21 0.0000 ****
1823 H743 4.2610 18.7350 33.9190 ho 1 MOL21 0.0000 ****
1824 H744 2.9950 17.3710 33.8690 ho 1 MOL21 0.0000 ****
1825 H745 2.6290 18.9480 34.7890 ho 1 MOL21 0.0000 ****
1826 H746 3.2290 16.0250 32.4920 ho 1 MOL21 0.0000 ****
1827 H747 4.3230 19.5950 33.1740 ho 1 MOL21 0.0000 ****
1828 H748 4.4100 16.4020 33.8810 ho 1 MOL21 0.0000 ****
1829 H749 4.4760 18.9780 34.8920 ho 1 MOL21 0.0000 ****
1830 H750 3.5380 17.5820 35.5890 ho 1 MOL21 0.0000 ****
1831 H751 5.1330 16.9880 36.9220 ho 1 MOL21 0.0000 ****
1832 H752 5.1670 18.7050 37.7150 ho 1 MOL21 0.0000 ****
1833 H753 6.1260 19.6180 35.4750 ho 1 MOL21 0.0000 ****
1834 H754 5.9940 17.9370 34.7100 ho 1 MOL21 0.0000 ****
1835 H755 7.7070 17.1250 36.3840 ho 1 MOL21 0.0000 ****
1836 H756 7.9500 18.8470 36.8950 ho 1 MOL21 0.0000 ****
1837 O541 -2.4950 22.4070 33.5880 oh 1 MOL21 0.0000 ****
1838 O542 -1.1390 21.0270 35.3900 oh 1 MOL21 0.0000 ****
1839 O543 -0.6210 22.8920 37.1920 oh 1 MOL21 0.0000 ****
1840 O544 -3.1160 23.4830 36.6790 oh 1 MOL21 0.0000 ****
1841 O545 -3.6340 20.4350 34.8770 oh 1 MOL21 0.0000 ****
1842 O546 -1.7600 19.9510 33.0760 oh 1 MOL21 0.0000 ****
1843 SI217 -2.2550 20.9540 34.2330 Si 1 MOL21 0.0000 ****
1844 SI218 0.0000 21.9620 36.0350 Si 1 MOL21 0.0000 ****
1845 SI219 -2.0000 23.4100 32.4310 Si 1 MOL21 0.0000 ****
1846 O547 1.1390 21.0270 36.6790 oh 1 MOL21 0.0000 ****
1847 O548 0.6210 22.8920 34.8770 oh 1 MOL21 0.0000 ****
1848 SI220 2.5940 19.8490 36.3010 Si 1 MOL21 0.0000 ****
1849 O549 2.6720 20.1730 34.4200 oh 1 MOL21 0.0000 ****
1850 C271 3.7190 20.5250 33.4350 c3 1 MOL21 0.0000 ****
1851 O550 2.5660 23.9970 32.6460 oh 1 MOL21 0.0000 ****
1852 C272 3.1460 23.4140 33.8760 c3 1 MOL21 0.0000 ****
1853 C273 4.0000 23.5030 35.8530 c3 1 MOL21 0.0000 ****
1854 C274 5.1650 23.0260 36.7410 c3 1 MOL21 0.0000 ****
1855 C275 6.2100 23.4130 35.6780 c3 1 MOL21 0.0000 ****
1856 N55 7.6360 23.0980 36.0620 n3 1 MOL21 0.0000 ****
1857 H757 4.2610 23.6480 33.9190 ho 1 MOL21 0.0000 ****
1858 H758 2.9950 22.2840 33.8690 ho 1 MOL21 0.0000 ****
1859 H759 2.6290 23.8610 34.7890 ho 1 MOL21 0.0000 ****
1860 H760 3.2290 20.9380 32.4920 ho 1 MOL21 0.0000 ****
1861 H761 4.3230 24.5080 33.1740 ho 1 MOL21 0.0000 ****
1862 H762 4.4100 21.3150 33.8810 ho 1 MOL21 0.0000 ****
1863 H763 4.4760 23.8910 34.8920 ho 1 MOL21 0.0000 ****
1864 H764 3.5380 22.4950 35.5890 ho 1 MOL21 0.0000 ****
1865 H765 5.1330 21.9010 36.9220 ho 1 MOL21 0.0000 ****
1866 H766 5.1670 23.6180 37.7150 ho 1 MOL21 0.0000 ****
1867 H767 6.1260 24.5310 35.4750 ho 1 MOL21 0.0000 ****
1868 H768 5.9940 22.8500 34.7100 ho 1 MOL21 0.0000 ****
1869 H769 7.7070 22.0380 36.3840 ho 1 MOL21 0.0000 ****
1870 H770 7.9500 23.7600 36.8950 ho 1 MOL21 0.0000 ****
1871 O551 -2.4950 27.3200 33.5880 oh 1 MOL21 0.0000 ****
1872 O552 -1.1390 25.9400 35.3900 oh 1 MOL21 0.0000 ****
1873 O553 -0.6210 27.8050 37.1920 oh 1 MOL21 0.0000 ****
1874 O554 -3.1160 28.3960 36.6790 oh 1 MOL21 0.0000 ****
1875 O555 -3.6340 25.3480 34.8770 oh 1 MOL21 0.0000 ****
1876 O556 -1.7600 24.8640 33.0760 oh 1 MOL21 0.0000 ****
1877 SI221 -2.2550 25.8670 34.2330 Si 1 MOL21 0.0000 ****
1878 SI222 0.0000 26.8750 36.0350 Si 1 MOL21 0.0000 ****
1879 SI223 -2.0000 28.3230 32.4310 Si 1 MOL21 0.0000 ****
1880 O557 1.1390 25.9400 36.6790 oh 1 MOL21 0.0000 ****
1881 O558 0.6210 27.8050 34.8770 oh 1 MOL21 0.0000 ****
1882 SI224 2.5940 24.7620 36.3010 Si 1 MOL21 0.0000 ****
1883 O559 2.6720 25.0860 34.4200 oh 1 MOL21 0.0000 ****
1884 C276 3.7190 25.4380 33.4350 c3 1 MOL21 0.0000 ****
1885 O560 2.5660 28.9100 32.6460 oh 1 MOL21 0.0000 ****
1886 C277 3.1460 28.3270 33.8760 c3 1 MOL21 0.0000 ****
1887 C278 4.0000 28.4160 35.8530 c3 1 MOL21 0.0000 ****
1888 C279 5.1650 27.9390 36.7410 c3 1 MOL21 0.0000 ****
1889 C280 6.2100 28.3260 35.6780 c3 1 MOL21 0.0000 ****
1890 N56 7.6360 28.0110 36.0620 n3 1 MOL21 0.0000 ****
1891 H771 4.2610 28.5610 33.9190 ho 1 MOL21 0.0000 ****
1892 H772 2.9950 27.1970 33.8690 ho 1 MOL21 0.0000 ****
1893 H773 2.6290 28.7740 34.7890 ho 1 MOL21 0.0000 ****
1894 H774 3.2290 25.8510 32.4920 ho 1 MOL21 0.0000 ****
1895 H775 4.3230 29.4210 33.1740 ho 1 MOL21 0.0000 ****
1896 H776 4.4100 26.2280 33.8810 ho 1 MOL21 0.0000 ****
1897 H777 4.4760 28.8040 34.8920 ho 1 MOL21 0.0000 ****
1898 H778 3.5380 27.4080 35.5890 ho 1 MOL21 0.0000 ****
1899 H779 5.1330 26.8140 36.9220 ho 1 MOL21 0.0000 ****
1900 H780 5.1670 28.5310 37.7150 ho 1 MOL21 0.0000 ****
1901 H781 6.1260 29.4440 35.4750 ho 1 MOL21 0.0000 ****
1902 H782 5.9940 27.7630 34.7100 ho 1 MOL21 0.0000 ****
1903 H783 7.7070 26.9510 36.3840 ho 1 MOL21 0.0000 ****
1904 H784 7.9500 28.6730 36.8950 ho 1 MOL21 0.0000 ****
1905 O561 -2.4950 32.2330 33.5880 oh 1 MOL21 0.0000 ****
1906 O562 -1.1390 30.8530 35.3900 oh 1 MOL21 0.0000 ****
1907 O563 -0.6210 32.7180 37.1920 oh 1 MOL21 0.0000 ****
1908 O564 -3.1160 33.3090 36.6790 oh 1 MOL21 0.0000 ****
1909 O565 -3.6340 30.2610 34.8770 oh 1 MOL21 0.0000 ****
1910 O566 -1.7600 29.7770 33.0760 oh 1 MOL21 0.0000 ****
1911 SI225 -2.2550 30.7800 34.2330 Si 1 MOL21 0.0000 ****
1912 SI226 0.0000 31.7880 36.0350 Si 1 MOL21 0.0000 ****
1913 SI227 -2.0000 33.2360 32.4310 Si 1 MOL21 0.0000 ****
1914 O567 1.1390 30.8530 36.6790 oh 1 MOL21 0.0000 ****
1915 O568 0.6210 32.7180 34.8770 oh 1 MOL21 0.0000 ****
1916 SI228 2.5940 29.6750 36.3010 Si 1 MOL21 0.0000 ****
1917 O569 2.6720 29.9990 34.4200 oh 1 MOL21 0.0000 ****
1918 C281 3.7190 30.3510 33.4350 c3 1 MOL21 0.0000 ****
1919 O570 2.5660 33.8230 32.6460 oh 1 MOL21 0.0000 ****
1920 C282 3.1460 33.2400 33.8760 c3 1 MOL21 0.0000 ****
1921 C283 4.0000 33.3290 35.8530 c3 1 MOL21 0.0000 ****
1922 C284 5.1650 32.8520 36.7410 c3 1 MOL21 0.0000 ****
1923 C285 6.2100 33.2390 35.6780 c3 1 MOL21 0.0000 ****
1924 N57 7.6360 32.9240 36.0620 n3 1 MOL21 0.0000 ****
1925 H785 4.2610 33.4740 33.9190 ho 1 MOL21 0.0000 ****
1926 H786 2.9950 32.1100 33.8690 ho 1 MOL21 0.0000 ****
1927 H787 2.6290 33.6870 34.7890 ho 1 MOL21 0.0000 ****
1928 H788 3.2290 30.7640 32.4920 ho 1 MOL21 0.0000 ****
1929 H789 4.3230 34.3340 33.1740 ho 1 MOL21 0.0000 ****
1930 H790 4.4100 31.1410 33.8810 ho 1 MOL21 0.0000 ****
1931 H791 4.4760 33.7170 34.8920 ho 1 MOL21 0.0000 ****
1932 H792 3.5380 32.3210 35.5890 ho 1 MOL21 0.0000 ****
1933 H793 5.1330 31.7270 36.9220 ho 1 MOL21 0.0000 ****
1934 H794 5.1670 33.4440 37.7150 ho 1 MOL21 0.0000 ****
1935 H795 6.1260 34.3570 35.4750 ho 1 MOL21 0.0000 ****
1936 H796 5.9940 32.6760 34.7100 ho 1 MOL21 0.0000 ****
1937 H797 7.7070 31.8640 36.3840 ho 1 MOL21 0.0000 ****
1938 H798 7.9500 33.5860 36.8950 ho 1 MOL21 0.0000 ****
1939 O571 -2.4950 37.1460 33.5880 oh 1 MOL21 0.0000 ****
1940 O572 -1.1390 35.7660 35.3900 oh 1 MOL21 0.0000 ****
1941 O573 -0.6210 37.6310 37.1920 oh 1 MOL21 0.0000 ****
1942 O574 -3.1160 38.2220 36.6790 oh 1 MOL21 0.0000 ****
1943 O575 -3.6340 35.1740 34.8770 oh 1 MOL21 0.0000 ****
1944 O576 -1.7600 34.6900 33.0760 oh 1 MOL21 0.0000 ****
1945 SI229 -2.2550 35.6930 34.2330 Si 1 MOL21 0.0000 ****
1946 SI230 0.0000 36.7010 36.0350 Si 1 MOL21 0.0000 ****
1947 SI231 -2.0000 38.1490 32.4310 Si 1 MOL21 0.0000 ****
1948 O577 1.1390 35.7660 36.6790 oh 1 MOL21 0.0000 ****
1949 O578 0.6210 37.6310 34.8770 oh 1 MOL21 0.0000 ****
1950 SI232 2.5940 34.5880 36.3010 Si 1 MOL21 0.0000 ****
1951 O579 2.6720 34.9120 34.4200 oh 1 MOL21 0.0000 ****
1952 C286 3.7190 35.2640 33.4350 c3 1 MOL21 0.0000 ****
1953 O580 2.5660 38.7360 32.6460 oh 1 MOL21 0.0000 ****
1954 C287 3.1460 38.1530 33.8760 c3 1 MOL21 0.0000 ****
1955 C288 4.0000 38.2420 35.8530 c3 1 MOL21 0.0000 ****
1956 C289 5.1650 37.7650 36.7410 c3 1 MOL21 0.0000 ****
1957 C290 6.2100 38.1520 35.6780 c3 1 MOL21 0.0000 ****
1958 N58 7.6360 37.8370 36.0620 n3 1 MOL21 0.0000 ****
1959 H799 4.2610 38.3870 33.9190 ho 1 MOL21 0.0000 ****
1960 H800 2.9950 37.0230 33.8690 ho 1 MOL21 0.0000 ****
1961 H801 2.6290 38.6000 34.7890 ho 1 MOL21 0.0000 ****
1962 H802 3.2290 35.6770 32.4920 ho 1 MOL21 0.0000 ****
1963 H803 4.3230 39.2470 33.1740 ho 1 MOL21 0.0000 ****
1964 H804 4.4100 36.0540 33.8810 ho 1 MOL21 0.0000 ****
1965 H805 4.4760 38.6300 34.8920 ho 1 MOL21 0.0000 ****
1966 H806 3.5380 37.2340 35.5890 ho 1 MOL21 0.0000 ****
1967 H807 5.1330 36.6400 36.9220 ho 1 MOL21 0.0000 ****
1968 H808 5.1670 38.3570 37.7150 ho 1 MOL21 0.0000 ****
1969 H809 6.1260 39.2700 35.4750 ho 1 MOL21 0.0000 ****
1970 H810 5.9940 37.5890 34.7100 ho 1 MOL21 0.0000 ****
1971 H811 7.7070 36.7770 36.3840 ho 1 MOL21 0.0000 ****
1972 H812 7.9500 38.4990 36.8950 ho 1 MOL21 0.0000 ****
1973 O581 -2.4950 42.0590 33.5880 oh 1 MOL21 0.0000 ****
1974 O582 -1.1390 40.6790 35.3900 oh 1 MOL21 0.0000 ****
1975 O583 -0.6210 42.5440 37.1920 oh 1 MOL21 0.0000 ****
1976 O584 -3.1160 43.1350 36.6790 oh 1 MOL21 0.0000 ****
1977 O585 -3.6340 40.0870 34.8770 oh 1 MOL21 0.0000 ****
1978 O586 -1.7600 39.6030 33.0760 oh 1 MOL21 0.0000 ****
1979 SI233 -2.2550 40.6060 34.2330 Si 1 MOL21 0.0000 ****
1980 SI234 0.0000 41.6140 36.0350 Si 1 MOL21 0.0000 ****
1981 SI235 -2.0000 43.0620 32.4310 Si 1 MOL21 0.0000 ****
1982 O587 1.1390 40.6790 36.6790 oh 1 MOL21 0.0000 ****
1983 O588 0.6210 42.5440 34.8770 oh 1 MOL21 0.0000 ****
1984 SI236 2.5940 39.5010 36.3010 Si 1 MOL21 0.0000 ****
1985 O589 2.6720 39.8250 34.4200 oh 1 MOL21 0.0000 ****
1986 C291 3.7190 40.1770 33.4350 c3 1 MOL21 0.0000 ****
1987 O590 2.5660 43.6490 32.6460 oh 1 MOL21 0.0000 ****
1988 C292 3.1460 43.0660 33.8760 c3 1 MOL21 0.0000 ****
1989 C293 4.0000 43.1550 35.8530 c3 1 MOL21 0.0000 ****
1990 C294 5.1650 42.6780 36.7410 c3 1 MOL21 0.0000 ****
1991 C295 6.2100 43.0650 35.6780 c3 1 MOL21 0.0000 ****
1992 N59 7.6360 42.7500 36.0620 n3 1 MOL21 0.0000 ****
1993 H813 4.2610 43.3000 33.9190 ho 1 MOL21 0.0000 ****
1994 H814 2.9950 41.9360 33.8690 ho 1 MOL21 0.0000 ****
1995 H815 2.6290 43.5130 34.7890 ho 1 MOL21 0.0000 ****
1996 H816 3.2290 40.5900 32.4920 ho 1 MOL21 0.0000 ****
1997 H817 4.3230 44.1600 33.1740 ho 1 MOL21 0.0000 ****
1998 H818 4.4100 40.9670 33.8810 ho 1 MOL21 0.0000 ****
1999 H819 4.4760 43.5430 34.8920 ho 1 MOL21 0.0000 ****
2000 H820 3.5380 42.1470 35.5890 ho 1 MOL21 0.0000 ****
2001 H821 5.1330 41.5530 36.9220 ho 1 MOL21 0.0000 ****
2002 H822 5.1670 43.2700 37.7150 ho 1 MOL21 0.0000 ****
2003 H823 6.1260 44.1830 35.4750 ho 1 MOL21 0.0000 ****
2004 H824 5.9940 42.5020 34.7100 ho 1 MOL21 0.0000 ****
2005 H825 7.7070 41.6900 36.3840 ho 1 MOL21 0.0000 ****
2006 H826 7.9500 43.4120 36.8950 ho 1 MOL21 0.0000 ****
2007 O591 -2.4950 46.9720 33.5880 oh 1 MOL21 0.0000 ****
2008 O592 -1.1390 45.5920 35.3900 oh 1 MOL21 0.0000 ****
2009 O593 -0.6210 47.4570 37.1920 oh 1 MOL21 0.0000 ****
2010 O594 -3.1160 48.0480 36.6790 oh 1 MOL21 0.0000 ****
2011 O595 -3.6340 45.0000 34.8770 oh 1 MOL21 0.0000 ****
2012 O596 -1.7600 44.5160 33.0760 oh 1 MOL21 0.0000 ****
2013 SI237 -2.2550 45.5190 34.2330 Si 1 MOL21 0.0000 ****
2014 SI238 0.0000 46.5270 36.0350 Si 1 MOL21 0.0000 ****
2015 SI239 -2.0000 47.9750 32.4310 Si 1 MOL21 0.0000 ****
2016 O597 1.1390 45.5920 36.6790 oh 1 MOL21 0.0000 ****
2017 O598 0.6210 47.4570 34.8770 oh 1 MOL21 0.0000 ****
2018 SI240 2.5940 44.4140 36.3010 Si 1 MOL21 0.0000 ****
2019 O599 2.6720 44.7380 34.4200 oh 1 MOL21 0.0000 ****
2020 C296 3.7190 45.0900 33.4350 c3 1 MOL21 0.0000 ****
2021 O600 2.5660 48.5620 32.6460 oh 1 MOL21 0.0000 ****
2022 C297 3.1460 47.9790 33.8760 c3 1 MOL21 0.0000 ****
2023 C298 4.0000 48.0680 35.8530 c3 1 MOL21 0.0000 ****
2024 C299 5.1650 47.5910 36.7410 c3 1 MOL21 0.0000 ****
2025 C300 6.2100 47.9780 35.6780 c3 1 MOL21 0.0000 ****
2026 N60 7.6360 47.6630 36.0620 n3 1 MOL21 0.0000 ****
2027 H827 4.2610 48.2130 33.9190 ho 1 MOL21 0.0000 ****
2028 H828 2.9950 46.8490 33.8690 ho 1 MOL21 0.0000 ****
2029 H829 2.6290 48.4260 34.7890 ho 1 MOL21 0.0000 ****
2030 H830 3.2290 45.5030 32.4920 ho 1 MOL21 0.0000 ****
2031 H831 4.3230 49.0730 33.1740 ho 1 MOL21 0.0000 ****
2032 H832 4.4100 45.8800 33.8810 ho 1 MOL21 0.0000 ****
2033 H833 4.4760 48.4560 34.8920 ho 1 MOL21 0.0000 ****
2034 H834 3.5380 47.0600 35.5890 ho 1 MOL21 0.0000 ****
2035 H835 5.1330 46.4660 36.9220 ho 1 MOL21 0.0000 ****
2036 H836 5.1670 48.1830 37.7150 ho 1 MOL21 0.0000 ****
2037 H837 6.1260 49.0960 35.4750 ho 1 MOL21 0.0000 ****
2038 H838 5.9940 47.4150 34.7100 ho 1 MOL21 0.0000 ****
2039 H839 7.7070 46.6030 36.3840 ho 1 MOL21 0.0000 ****
2040 H840 7.9500 48.3250 36.8950 ho 1 MOL21 0.0000 ****
2041 O601 -2.4950 2.7550 38.9940 oh 1 MOL21 0.0000 ****
2042 O602 -1.1390 1.3750 40.7950 oh 1 MOL21 0.0000 ****
2043 O603 -0.6210 3.2400 42.5970 oh 1 MOL21 0.0000 ****
2044 O604 -3.1160 3.8310 42.0840 oh 1 MOL21 0.0000 ****
2045 O605 -3.6340 0.7830 40.2830 oh 1 MOL21 0.0000 ****
2046 O606 -1.7600 0.2990 38.4810 oh 1 MOL21 0.0000 ****
2047 SI241 -2.2550 1.3020 39.6380 Si 1 MOL21 0.0000 ****
2048 SI242 0.0000 2.3100 41.4400 Si 1 MOL21 0.0000 ****
2049 SI243 -2.0000 3.7580 37.8360 Si 1 MOL21 0.0000 ****
2050 O607 1.1390 1.3750 42.0840 oh 1 MOL21 0.0000 ****
2051 O608 0.6210 3.2400 40.2830 oh 1 MOL21 0.0000 ****
2052 SI244 2.5940 0.1970 41.7060 Si 1 MOL21 0.0000 ****
2053 O609 2.6720 0.5210 39.8260 oh 1 MOL21 0.0000 ****
2054 C301 3.7190 0.8730 38.8400 c3 1 MOL21 0.0000 ****
2055 O610 2.5660 4.3450 38.0510 oh 1 MOL21 0.0000 ****
2056 C302 3.1460 3.7620 39.2820 c3 1 MOL21 0.0000 ****
2057 C303 4.0000 3.8510 41.2580 c3 1 MOL21 0.0000 ****
2058 C304 5.1650 3.3740 42.1460 c3 1 MOL21 0.0000 ****
2059 C305 6.2100 3.7610 41.0830 c3 1 MOL21 0.0000 ****
2060 N61 7.6360 3.4460 41.4670 n3 1 MOL21 0.0000 ****
2061 H841 4.2610 3.9960 39.3240 ho 1 MOL21 0.0000 ****
2062 H842 2.9950 2.6320 39.2750 ho 1 MOL21 0.0000 ****
2063 H843 2.6290 4.2090 40.1940 ho 1 MOL21 0.0000 ****
2064 H844 3.2290 1.2860 37.8970 ho 1 MOL21 0.0000 ****
2065 H845 4.3230 4.8560 38.5790 ho 1 MOL21 0.0000 ****
2066 H846 4.4100 1.6630 39.2860 ho 1 MOL21 0.0000 ****
2067 H847 4.4760 4.2390 40.2980 ho 1 MOL21 0.0000 ****
2068 H848 3.5380 2.8430 40.9950 ho 1 MOL21 0.0000 ****
2069 H849 5.1330 2.2490 42.3270 ho 1 MOL21 0.0000 ****
2070 H850 5.1670 3.9660 43.1200 ho 1 MOL21 0.0000 ****
2071 H851 6.1260 4.8790 40.8800 ho 1 MOL21 0.0000 ****
2072 H852 5.9940 3.1980 40.1160 ho 1 MOL21 0.0000 ****
2073 H853 7.7070 2.3860 41.7890 ho 1 MOL21 0.0000 ****
2074 H854 7.9500 4.1080 42.3000 ho 1 MOL21 0.0000 ****
2075 O611 -2.4950 7.6680 38.9940 oh 1 MOL21 0.0000 ****
2076 O612 -1.1390 6.2880 40.7950 oh 1 MOL21 0.0000 ****
2077 O613 -0.6210 8.1530 42.5970 oh 1 MOL21 0.0000 ****
2078 O614 -3.1160 8.7440 42.0840 oh 1 MOL21 0.0000 ****
2079 O615 -3.6340 5.6960 40.2830 oh 1 MOL21 0.0000 ****
2080 O616 -1.7600 5.2120 38.4810 oh 1 MOL21 0.0000 ****
2081 SI245 -2.2550 6.2150 39.6380 Si 1 MOL21 0.0000 ****
2082 SI246 0.0000 7.2230 41.4400 Si 1 MOL21 0.0000 ****
2083 SI247 -2.0000 8.6710 37.8360 Si 1 MOL21 0.0000 ****
2084 O617 1.1390 6.2880 42.0840 oh 1 MOL21 0.0000 ****
2085 O618 0.6210 8.1530 40.2830 oh 1 MOL21 0.0000 ****
2086 SI248 2.5940 5.1100 41.7060 Si 1 MOL21 0.0000 ****
2087 O619 2.6720 5.4340 39.8260 oh 1 MOL21 0.0000 ****
2088 C306 3.7190 5.7860 38.8400 c3 1 MOL21 0.0000 ****
2089 O620 2.5660 9.2580 38.0510 oh 1 MOL21 0.0000 ****
2090 C307 3.1460 8.6750 39.2820 c3 1 MOL21 0.0000 ****
2091 C308 4.0000 8.7640 41.2580 c3 1 MOL21 0.0000 ****
2092 C309 5.1650 8.2870 42.1460 c3 1 MOL21 0.0000 ****
2093 C310 6.2100 8.6740 41.0830 c3 1 MOL21 0.0000 ****
2094 N62 7.6360 8.3590 41.4670 n3 1 MOL21 0.0000 ****
2095 H855 4.2610 8.9090 39.3240 ho 1 MOL21 0.0000 ****
2096 H856 2.9950 7.5450 39.2750 ho 1 MOL21 0.0000 ****
2097 H857 2.6290 9.1220 40.1940 ho 1 MOL21 0.0000 ****
2098 H858 3.2290 6.1990 37.8970 ho 1 MOL21 0.0000 ****
2099 H859 4.3230 9.7690 38.5790 ho 1 MOL21 0.0000 ****
2100 H860 4.4100 6.5760 39.2860 ho 1 MOL21 0.0000 ****
2101 H861 4.4760 9.1520 40.2980 ho 1 MOL21 0.0000 ****
2102 H862 3.5380 7.7560 40.9950 ho 1 MOL21 0.0000 ****
2103 H863 5.1330 7.1620 42.3270 ho 1 MOL21 0.0000 ****
2104 H864 5.1670 8.8790 43.1200 ho 1 MOL21 0.0000 ****
2105 H865 6.1260 9.7920 40.8800 ho 1 MOL21 0.0000 ****
2106 H866 5.9940 8.1110 40.1160 ho 1 MOL21 0.0000 ****
2107 H867 7.7070 7.2990 41.7890 ho 1 MOL21 0.0000 ****
2108 H868 7.9500 9.0210 42.3000 ho 1 MOL21 0.0000 ****
2109 O621 -2.4950 12.5810 38.9940 oh 1 MOL21 0.0000 ****
2110 O622 -1.1390 11.2010 40.7950 oh 1 MOL21 0.0000 ****
2111 O623 -0.6210 13.0660 42.5970 oh 1 MOL21 0.0000 ****
2112 O624 -3.1160 13.6570 42.0840 oh 1 MOL21 0.0000 ****
2113 O625 -3.6340 10.6090 40.2830 oh 1 MOL21 0.0000 ****
2114 O626 -1.7600 10.1250 38.4810 oh 1 MOL21 0.0000 ****
2115 SI249 -2.2550 11.1280 39.6380 Si 1 MOL21 0.0000 ****
2116 SI250 0.0000 12.1360 41.4400 Si 1 MOL21 0.0000 ****
2117 SI251 -2.0000 13.5840 37.8360 Si 1 MOL21 0.0000 ****
2118 O627 1.1390 11.2010 42.0840 oh 1 MOL21 0.0000 ****
2119 O628 0.6210 13.0660 40.2830 oh 1 MOL21 0.0000 ****
2120 SI252 2.5940 10.0230 41.7060 Si 1 MOL21 0.0000 ****
2121 O629 2.6720 10.3470 39.8260 oh 1 MOL21 0.0000 ****
2122 C311 3.7190 10.6990 38.8400 c3 1 MOL21 0.0000 ****
2123 O630 2.5660 14.1710 38.0510 oh 1 MOL21 0.0000 ****
2124 C312 3.1460 13.5880 39.2820 c3 1 MOL21 0.0000 ****
2125 C313 4.0000 13.6770 41.2580 c3 1 MOL21 0.0000 ****
2126 C314 5.1650 13.2000 42.1460 c3 1 MOL21 0.0000 ****
2127 C315 6.2100 13.5870 41.0830 c3 1 MOL21 0.0000 ****
2128 N63 7.6360 13.2720 41.4670 n3 1 MOL21 0.0000 ****
2129 H869 4.2610 13.8220 39.3240 ho 1 MOL21 0.0000 ****
2130 H870 2.9950 12.4580 39.2750 ho 1 MOL21 0.0000 ****
2131 H871 2.6290 14.0350 40.1940 ho 1 MOL21 0.0000 ****
2132 H872 3.2290 11.1120 37.8970 ho 1 MOL21 0.0000 ****
2133 H873 4.3230 14.6820 38.5790 ho 1 MOL21 0.0000 ****
2134 H874 4.4100 11.4890 39.2860 ho 1 MOL21 0.0000 ****
2135 H875 4.4760 14.0650 40.2980 ho 1 MOL21 0.0000 ****
2136 H876 3.5380 12.6690 40.9950 ho 1 MOL21 0.0000 ****
2137 H877 5.1330 12.0750 42.3270 ho 1 MOL21 0.0000 ****
2138 H878 5.1670 13.7920 43.1200 ho 1 MOL21 0.0000 ****
2139 H879 6.1260 14.7050 40.8800 ho 1 MOL21 0.0000 ****
2140 H880 5.9940 13.0240 40.1160 ho 1 MOL21 0.0000 ****
2141 H881 7.7070 12.2120 41.7890 ho 1 MOL21 0.0000 ****
2142 H882 7.9500 13.9340 42.3000 ho 1 MOL21 0.0000 ****
2143 O631 -2.4950 17.4940 38.9940 oh 1 MOL21 0.0000 ****
2144 O632 -1.1390 16.1140 40.7950 oh 1 MOL21 0.0000 ****
2145 O633 -0.6210 17.9790 42.5970 oh 1 MOL21 0.0000 ****
2146 O634 -3.1160 18.5700 42.0840 oh 1 MOL21 0.0000 ****
2147 O635 -3.6340 15.5220 40.2830 oh 1 MOL21 0.0000 ****
2148 O636 -1.7600 15.0380 38.4810 oh 1 MOL21 0.0000 ****
2149 SI253 -2.2550 16.0410 39.6380 Si 1 MOL21 0.0000 ****
2150 SI254 0.0000 17.0490 41.4400 Si 1 MOL21 0.0000 ****
2151 SI255 -2.0000 18.4970 37.8360 Si 1 MOL21 0.0000 ****
2152 O637 1.1390 16.1140 42.0840 oh 1 MOL21 0.0000 ****
2153 O638 0.6210 17.9790 40.2830 oh 1 MOL21 0.0000 ****
2154 SI256 2.5940 14.9360 41.7060 Si 1 MOL21 0.0000 ****
2155 O639 2.6720 15.2600 39.8260 oh 1 MOL21 0.0000 ****
2156 C316 3.7190 15.6120 38.8400 c3 1 MOL21 0.0000 ****
2157 O640 2.5660 19.0840 38.0510 oh 1 MOL21 0.0000 ****
2158 C317 3.1460 18.5010 39.2820 c3 1 MOL21 0.0000 ****
2159 C318 4.0000 18.5900 41.2580 c3 1 MOL21 0.0000 ****
2160 C319 5.1650 18.1130 42.1460 c3 1 MOL21 0.0000 ****
2161 C320 6.2100 18.5000 41.0830 c3 1 MOL21 0.0000 ****
2162 N64 7.6360 18.1850 41.4670 n3 1 MOL21 0.0000 ****
2163 H883 4.2610 18.7350 39.3240 ho 1 MOL21 0.0000 ****
2164 H884 2.9950 17.3710 39.2750 ho 1 MOL21 0.0000 ****
2165 H885 2.6290 18.9480 40.1940 ho 1 MOL21 0.0000 ****
2166 H886 3.2290 16.0250 37.8970 ho 1 MOL21 0.0000 ****
2167 H887 4.3230 19.5950 38.5790 ho 1 MOL21 0.0000 ****
2168 H888 4.4100 16.4020 39.2860 ho 1 MOL21 0.0000 ****
2169 H889 4.4760 18.9780 40.2980 ho 1 MOL21 0.0000 ****
2170 H890 3.5380 17.5820 40.9950 ho 1 MOL21 0.0000 ****
2171 H891 5.1330 16.9880 42.3270 ho 1 MOL21 0.0000 ****
2172 H892 5.1670 18.7050 43.1200 ho 1 MOL21 0.0000 ****
2173 H893 6.1260 19.6180 40.8800 ho 1 MOL21 0.0000 ****
2174 H894 5.9940 17.9370 40.1160 ho 1 MOL21 0.0000 ****
2175 H895 7.7070 17.1250 41.7890 ho 1 MOL21 0.0000 ****
2176 H896 7.9500 18.8470 42.3000 ho 1 MOL21 0.0000 ****
2177 O641 -2.4950 22.4070 38.9940 oh 1 MOL21 0.0000 ****
2178 O642 -1.1390 21.0270 40.7950 oh 1 MOL21 0.0000 ****
2179 O643 -0.6210 22.8920 42.5970 oh 1 MOL21 0.0000 ****
2180 O644 -3.1160 23.4830 42.0840 oh 1 MOL21 0.0000 ****
2181 O645 -3.6340 20.4350 40.2830 oh 1 MOL21 0.0000 ****
2182 O646 -1.7600 19.9510 38.4810 oh 1 MOL21 0.0000 ****
2183 SI257 -2.2550 20.9540 39.6380 Si 1 MOL21 0.0000 ****
2184 SI258 0.0000 21.9620 41.4400 Si 1 MOL21 0.0000 ****
2185 SI259 -2.0000 23.4100 37.8360 Si 1 MOL21 0.0000 ****
2186 O647 1.1390 21.0270 42.0840 oh 1 MOL21 0.0000 ****
2187 O648 0.6210 22.8920 40.2830 oh 1 MOL21 0.0000 ****
2188 SI260 2.5940 19.8490 41.7060 Si 1 MOL21 0.0000 ****
2189 O649 2.6720 20.1730 39.8260 oh 1 MOL21 0.0000 ****
2190 C321 3.7190 20.5250 38.8400 c3 1 MOL21 0.0000 ****
2191 O650 2.5660 23.9970 38.0510 oh 1 MOL21 0.0000 ****
2192 C322 3.1460 23.4140 39.2820 c3 1 MOL21 0.0000 ****
2193 C323 4.0000 23.5030 41.2580 c3 1 MOL21 0.0000 ****
2194 C324 5.1650 23.0260 42.1460 c3 1 MOL21 0.0000 ****
2195 C325 6.2100 23.4130 41.0830 c3 1 MOL21 0.0000 ****
2196 N65 7.6360 23.0980 41.4670 n3 1 MOL21 0.0000 ****
2197 H897 4.2610 23.6480 39.3240 ho 1 MOL21 0.0000 ****
2198 H898 2.9950 22.2840 39.2750 ho 1 MOL21 0.0000 ****
2199 H899 2.6290 23.8610 40.1940 ho 1 MOL21 0.0000 ****
2200 H900 3.2290 20.9380 37.8970 ho 1 MOL21 0.0000 ****
2201 H901 4.3230 24.5080 38.5790 ho 1 MOL21 0.0000 ****
2202 H902 4.4100 21.3150 39.2860 ho 1 MOL21 0.0000 ****
2203 H903 4.4760 23.8910 40.2980 ho 1 MOL21 0.0000 ****
2204 H904 3.5380 22.4950 40.9950 ho 1 MOL21 0.0000 ****
2205 H905 5.1330 21.9010 42.3270 ho 1 MOL21 0.0000 ****
2206 H906 5.1670 23.6180 43.1200 ho 1 MOL21 0.0000 ****
2207 H907 6.1260 24.5310 40.8800 ho 1 MOL21 0.0000 ****
2208 H908 5.9940 22.8500 40.1160 ho 1 MOL21 0.0000 ****
2209 H909 7.7070 22.0380 41.7890 ho 1 MOL21 0.0000 ****
2210 H910 7.9500 23.7600 42.3000 ho 1 MOL21 0.0000 ****
2211 O651 -2.4950 27.3200 38.9940 oh 1 MOL21 0.0000 ****
2212 O652 -1.1390 25.9400 40.7950 oh 1 MOL21 0.0000 ****
2213 O653 -0.6210 27.8050 42.5970 oh 1 MOL21 0.0000 ****
2214 O654 -3.1160 28.3960 42.0840 oh 1 MOL21 0.0000 ****
2215 O655 -3.6340 25.3480 40.2830 oh 1 MOL21 0.0000 ****
2216 O656 -1.7600 24.8640 38.4810 oh 1 MOL21 0.0000 ****
2217 SI261 -2.2550 25.8670 39.6380 Si 1 MOL21 0.0000 ****
2218 SI262 0.0000 26.8750 41.4400 Si 1 MOL21 0.0000 ****
2219 SI263 -2.0000 28.3230 37.8360 Si 1 MOL21 0.0000 ****
2220 O657 1.1390 25.9400 42.0840 oh 1 MOL21 0.0000 ****
2221 O658 0.6210 27.8050 40.2830 oh 1 MOL21 0.0000 ****
2222 SI264 2.5940 24.7620 41.7060 Si 1 MOL21 0.0000 ****
2223 O659 2.6720 25.0860 39.8260 oh 1 MOL21 0.0000 ****
2224 C326 3.7190 25.4380 38.8400 c3 1 MOL21 0.0000 ****
2225 O660 2.5660 28.9100 38.0510 oh 1 MOL21 0.0000 ****
2226 C327 3.1460 28.3270 39.2820 c3 1 MOL21 0.0000 ****
2227 C328 4.0000 28.4160 41.2580 c3 1 MOL21 0.0000 ****
2228 C329 5.1650 27.9390 42.1460 c3 1 MOL21 0.0000 ****
2229 C330 6.2100 28.3260 41.0830 c3 1 MOL21 0.0000 ****
2230 N66 7.6360 28.0110 41.4670 n3 1 MOL21 0.0000 ****
2231 H911 4.2610 28.5610 39.3240 ho 1 MOL21 0.0000 ****
2232 H912 2.9950 27.1970 39.2750 ho 1 MOL21 0.0000 ****
2233 H913 2.6290 28.7740 40.1940 ho 1 MOL21 0.0000 ****
2234 H914 3.2290 25.8510 37.8970 ho 1 MOL21 0.0000 ****
2235 H915 4.3230 29.4210 38.5790 ho 1 MOL21 0.0000 ****
2236 H916 4.4100 26.2280 39.2860 ho 1 MOL21 0.0000 ****
2237 H917 4.4760 28.8040 40.2980 ho 1 MOL21 0.0000 ****
2238 H918 3.5380 27.4080 40.9950 ho 1 MOL21 0.0000 ****
2239 H919 5.1330 26.8140 42.3270 ho 1 MOL21 0.0000 ****
2240 H920 5.1670 28.5310 43.1200 ho 1 MOL21 0.0000 ****
2241 H921 6.1260 29.4440 40.8800 ho 1 MOL21 0.0000 ****
2242 H922 5.9940 27.7630 40.1160 ho 1 MOL21 0.0000 ****
2243 H923 7.7070 26.9510 41.7890 ho 1 MOL21 0.0000 ****
2244 H924 7.9500 28.6730 42.3000 ho 1 MOL21 0.0000 ****
2245 O661 -2.4950 32.2330 38.9940 oh 1 MOL21 0.0000 ****
2246 O662 -1.1390 30.8530 40.7950 oh 1 MOL21 0.0000 ****
2247 O663 -0.6210 32.7180 42.5970 oh 1 MOL21 0.0000 ****
2248 O664 -3.1160 33.3090 42.0840 oh 1 MOL21 0.0000 ****
2249 O665 -3.6340 30.2610 40.2830 oh 1 MOL21 0.0000 ****
2250 O666 -1.7600 29.7770 38.4810 oh 1 MOL21 0.0000 ****
2251 SI265 -2.2550 30.7800 39.6380 Si 1 MOL21 0.0000 ****
2252 SI266 0.0000 31.7880 41.4400 Si 1 MOL21 0.0000 ****
2253 SI267 -2.0000 33.2360 37.8360 Si 1 MOL21 0.0000 ****
2254 O667 1.1390 30.8530 42.0840 oh 1 MOL21 0.0000 ****
2255 O668 0.6210 32.7180 40.2830 oh 1 MOL21 0.0000 ****
2256 SI268 2.5940 29.6750 41.7060 Si 1 MOL21 0.0000 ****
2257 O669 2.6720 29.9990 39.8260 oh 1 MOL21 0.0000 ****
2258 C331 3.7190 30.3510 38.8400 c3 1 MOL21 0.0000 ****
2259 O670 2.5660 33.8230 38.0510 oh 1 MOL21 0.0000 ****
2260 C332 3.1460 33.2400 39.2820 c3 1 MOL21 0.0000 ****
2261 C333 4.0000 33.3290 41.2580 c3 1 MOL21 0.0000 ****
2262 C334 5.1650 32.8520 42.1460 c3 1 MOL21 0.0000 ****
2263 C335 6.2100 33.2390 41.0830 c3 1 MOL21 0.0000 ****
2264 N67 7.6360 32.9240 41.4670 n3 1 MOL21 0.0000 ****
2265 H925 4.2610 33.4740 39.3240 ho 1 MOL21 0.0000 ****
2266 H926 2.9950 32.1100 39.2750 ho 1 MOL21 0.0000 ****
2267 H927 2.6290 33.6870 40.1940 ho 1 MOL21 0.0000 ****
2268 H928 3.2290 30.7640 37.8970 ho 1 MOL21 0.0000 ****
2269 H929 4.3230 34.3340 38.5790 ho 1 MOL21 0.0000 ****
2270 H930 4.4100 31.1410 39.2860 ho 1 MOL21 0.0000 ****
2271 H931 4.4760 33.7170 40.2980 ho 1 MOL21 0.0000 ****
2272 H932 3.5380 32.3210 40.9950 ho 1 MOL21 0.0000 ****
2273 H933 5.1330 31.7270 42.3270 ho 1 MOL21 0.0000 ****
2274 H934 5.1670 33.4440 43.1200 ho 1 MOL21 0.0000 ****
2275 H935 6.1260 34.3570 40.8800 ho 1 MOL21 0.0000 ****
2276 H936 5.9940 32.6760 40.1160 ho 1 MOL21 0.0000 ****
2277 H937 7.7070 31.8640 41.7890 ho 1 MOL21 0.0000 ****
2278 H938 7.9500 33.5860 42.3000 ho 1 MOL21 0.0000 ****
2279 O671 -2.4950 37.1460 38.9940 oh 1 MOL21 0.0000 ****
2280 O672 -1.1390 35.7660 40.7950 oh 1 MOL21 0.0000 ****
2281 O673 -0.6210 37.6310 42.5970 oh 1 MOL21 0.0000 ****
2282 O674 -3.1160 38.2220 42.0840 oh 1 MOL21 0.0000 ****
2283 O675 -3.6340 35.1740 40.2830 oh 1 MOL21 0.0000 ****
2284 O676 -1.7600 34.6900 38.4810 oh 1 MOL21 0.0000 ****
2285 SI269 -2.2550 35.6930 39.6380 Si 1 MOL21 0.0000 ****
2286 SI270 0.0000 36.7010 41.4400 Si 1 MOL21 0.0000 ****
2287 SI271 -2.0000 38.1490 37.8360 Si 1 MOL21 0.0000 ****
2288 O677 1.1390 35.7660 42.0840 oh 1 MOL21 0.0000 ****
2289 O678 0.6210 37.6310 40.2830 oh 1 MOL21 0.0000 ****
2290 SI272 2.5940 34.5880 41.7060 Si 1 MOL21 0.0000 ****
2291 O679 2.6720 34.9120 39.8260 oh 1 MOL21 0.0000 ****
2292 C336 3.7190 35.2640 38.8400 c3 1 MOL21 0.0000 ****
2293 O680 2.5660 38.7360 38.0510 oh 1 MOL21 0.0000 ****
2294 C337 3.1460 38.1530 39.2820 c3 1 MOL21 0.0000 ****
2295 C338 4.0000 38.2420 41.2580 c3 1 MOL21 0.0000 ****
2296 C339 5.1650 37.7650 42.1460 c3 1 MOL21 0.0000 ****
2297 C340 6.2100 38.1520 41.0830 c3 1 MOL21 0.0000 ****
2298 N68 7.6360 37.8370 41.4670 n3 1 MOL21 0.0000 ****
2299 H939 4.2610 38.3870 39.3240 ho 1 MOL21 0.0000 ****
2300 H940 2.9950 37.0230 39.2750 ho 1 MOL21 0.0000 ****
2301 H941 2.6290 38.6000 40.1940 ho 1 MOL21 0.0000 ****
2302 H942 3.2290 35.6770 37.8970 ho 1 MOL21 0.0000 ****
2303 H943 4.3230 39.2470 38.5790 ho 1 MOL21 0.0000 ****
2304 H944 4.4100 36.0540 39.2860 ho 1 MOL21 0.0000 ****
2305 H945 4.4760 38.6300 40.2980 ho 1 MOL21 0.0000 ****
2306 H946 3.5380 37.2340 40.9950 ho 1 MOL21 0.0000 ****
2307 H947 5.1330 36.6400 42.3270 ho 1 MOL21 0.0000 ****
2308 H948 5.1670 38.3570 43.1200 ho 1 MOL21 0.0000 ****
2309 H949 6.1260 39.2700 40.8800 ho 1 MOL21 0.0000 ****
2310 H950 5.9940 37.5890 40.1160 ho 1 MOL21 0.0000 ****
2311 H951 7.7070 36.7770 41.7890 ho 1 MOL21 0.0000 ****
2312 H952 7.9500 38.4990 42.3000 ho 1 MOL21 0.0000 ****
2313 O681 -2.4950 42.0590 38.9940 oh 1 MOL21 0.0000 ****
2314 O682 -1.1390 40.6790 40.7950 oh 1 MOL21 0.0000 ****
2315 O683 -0.6210 42.5440 42.5970 oh 1 MOL21 0.0000 ****
2316 O684 -3.1160 43.1350 42.0840 oh 1 MOL21 0.0000 ****
2317 O685 -3.6340 40.0870 40.2830 oh 1 MOL21 0.0000 ****
2318 O686 -1.7600 39.6030 38.4810 oh 1 MOL21 0.0000 ****
2319 SI273 -2.2550 40.6060 39.6380 Si 1 MOL21 0.0000 ****
2320 SI274 0.0000 41.6140 41.4400 Si 1 MOL21 0.0000 ****
2321 SI275 -2.0000 43.0620 37.8360 Si 1 MOL21 0.0000 ****
2322 O687 1.1390 40.6790 42.0840 oh 1 MOL21 0.0000 ****
2323 O688 0.6210 42.5440 40.2830 oh 1 MOL21 0.0000 ****
2324 SI276 2.5940 39.5010 41.7060 Si 1 MOL21 0.0000 ****
2325 O689 2.6720 39.8250 39.8260 oh 1 MOL21 0.0000 ****
2326 C341 3.7190 40.1770 38.8400 c3 1 MOL21 0.0000 ****
2327 O690 2.5660 43.6490 38.0510 oh 1 MOL21 0.0000 ****
2328 C342 3.1460 43.0660 39.2820 c3 1 MOL21 0.0000 ****
2329 C343 4.0000 43.1550 41.2580 c3 1 MOL21 0.0000 ****
2330 C344 5.1650 42.6780 42.1460 c3 1 MOL21 0.0000 ****
2331 C345 6.2100 43.0650 41.0830 c3 1 MOL21 0.0000 ****
2332 N69 7.6360 42.7500 41.4670 n3 1 MOL21 0.0000 ****
2333 H953 4.2610 43.3000 39.3240 ho 1 MOL21 0.0000 ****
2334 H954 2.9950 41.9360 39.2750 ho 1 MOL21 0.0000 ****
2335 H955 2.6290 43.5130 40.1940 ho 1 MOL21 0.0000 ****
2336 H956 3.2290 40.5900 37.8970 ho 1 MOL21 0.0000 ****
2337 H957 4.3230 44.1600 38.5790 ho 1 MOL21 0.0000 ****
2338 H958 4.4100 40.9670 39.2860 ho 1 MOL21 0.0000 ****
2339 H959 4.4760 43.5430 40.2980 ho 1 MOL21 0.0000 ****
2340 H960 3.5380 42.1470 40.9950 ho 1 MOL21 0.0000 ****
2341 H961 5.1330 41.5530 42.3270 ho 1 MOL21 0.0000 ****
2342 H962 5.1670 43.2700 43.1200 ho 1 MOL21 0.0000 ****
2343 H963 6.1260 44.1830 40.8800 ho 1 MOL21 0.0000 ****
2344 H964 5.9940 42.5020 40.1160 ho 1 MOL21 0.0000 ****
2345 H965 7.7070 41.6900 41.7890 ho 1 MOL21 0.0000 ****
2346 H966 7.9500 43.4120 42.3000 ho 1 MOL21 0.0000 ****
2347 O691 -2.4950 46.9720 38.9940 oh 1 MOL21 0.0000 ****
2348 O692 -1.1390 45.5920 40.7950 oh 1 MOL21 0.0000 ****
2349 O693 -0.6210 47.4570 42.5970 oh 1 MOL21 0.0000 ****
2350 O694 -3.1160 48.0480 42.0840 oh 1 MOL21 0.0000 ****
2351 O695 -3.6340 45.0000 40.2830 oh 1 MOL21 0.0000 ****
2352 O696 -1.7600 44.5160 38.4810 oh 1 MOL21 0.0000 ****
2353 SI277 -2.2550 45.5190 39.6380 Si 1 MOL21 0.0000 ****
2354 SI278 0.0000 46.5270 41.4400 Si 1 MOL21 0.0000 ****
2355 SI279 -2.0000 47.9750 37.8360 Si 1 MOL21 0.0000 ****
2356 O697 1.1390 45.5920 42.0840 oh 1 MOL21 0.0000 ****
2357 O698 0.6210 47.4570 40.2830 oh 1 MOL21 0.0000 ****
2358 SI280 2.5940 44.4140 41.7060 Si 1 MOL21 0.0000 ****
2359 O699 2.6720 44.7380 39.8260 oh 1 MOL21 0.0000 ****
2360 C346 3.7190 45.0900 38.8400 c3 1 MOL21 0.0000 ****
2361 O700 2.5660 48.5620 38.0510 oh 1 MOL21 0.0000 ****
2362 C347 3.1460 47.9790 39.2820 c3 1 MOL21 0.0000 ****
2363 C348 4.0000 48.0680 41.2580 c3 1 MOL21 0.0000 ****
2364 C349 5.1650 47.5910 42.1460 c3 1 MOL21 0.0000 ****
2365 C350 6.2100 47.9780 41.0830 c3 1 MOL21 0.0000 ****
2366 N70 7.6360 47.6630 41.4670 n3 1 MOL21 0.0000 ****
2367 H967 4.2610 48.2130 39.3240 ho 1 MOL21 0.0000 ****
2368 H968 2.9950 46.8490 39.2750 ho 1 MOL21 0.0000 ****
2369 H969 2.6290 48.4260 40.1940 ho 1 MOL21 0.0000 ****
2370 H970 3.2290 45.5030 37.8970 ho 1 MOL21 0.0000 ****
2371 H971 4.3230 49.0730 38.5790 ho 1 MOL21 0.0000 ****
2372 H972 4.4100 45.8800 39.2860 ho 1 MOL21 0.0000 ****
2373 H973 4.4760 48.4560 40.2980 ho 1 MOL21 0.0000 ****
2374 H974 3.5380 47.0600 40.9950 ho 1 MOL21 0.0000 ****
2375 H975 5.1330 46.4660 42.3270 ho 1 MOL21 0.0000 ****
2376 H976 5.1670 48.1830 43.1200 ho 1 MOL21 0.0000 ****
2377 H977 6.1260 49.0960 40.8800 ho 1 MOL21 0.0000 ****
2378 H978 5.9940 47.4150 40.1160 ho 1 MOL21 0.0000 ****
2379 H979 7.7070 46.6030 41.7890 ho 1 MOL21 0.0000 ****
2380 H980 7.9500 48.3250 42.3000 ho 1 MOL21 0.0000 ****
2381 O701 -2.4950 2.7550 44.3990 oh 1 MOL21 0.0000 ****
2382 O702 -1.1390 1.3750 46.2010 oh 1 MOL21 0.0000 ****
2383 O703 -0.6210 3.2400 48.0020 oh 1 MOL21 0.0000 ****
2384 O704 -3.1160 3.8310 47.4900 oh 1 MOL21 0.0000 ****
2385 O705 -3.6340 0.7830 45.6880 oh 1 MOL21 0.0000 ****
2386 O706 -1.7600 0.2990 43.8860 oh 1 MOL21 0.0000 ****
2387 SI281 -2.2550 1.3020 45.0430 Si 1 MOL21 0.0000 ****
2388 SI282 0.0000 2.3100 46.8450 Si 1 MOL21 0.0000 ****
2389 SI283 -2.0000 3.7580 43.2420 Si 1 MOL21 0.0000 ****
2390 O707 1.1390 1.3750 47.4900 oh 1 MOL21 0.0000 ****
2391 O708 0.6210 3.2400 45.6880 oh 1 MOL21 0.0000 ****
2392 SI284 2.5940 0.1970 47.1110 Si 1 MOL21 0.0000 ****
2393 O709 2.6720 0.5210 45.2310 oh 1 MOL21 0.0000 ****
2394 C351 3.7190 0.8730 44.2460 c3 1 MOL21 0.0000 ****
2395 O710 2.5660 4.3450 43.4560 oh 1 MOL21 0.0000 ****
2396 C352 3.1460 3.7620 44.6870 c3 1 MOL21 0.0000 ****
2397 C353 4.0000 3.8510 46.6630 c3 1 MOL21 0.0000 ****
2398 C354 5.1650 3.3740 47.5510 c3 1 MOL21 0.0000 ****
2399 C355 6.2100 3.7610 46.4880 c3 1 MOL21 0.0000 ****
2400 N71 7.6360 3.4460 46.8720 n3 1 MOL21 0.0000 ****
2401 H981 4.2610 3.9960 44.7290 ho 1 MOL21 0.0000 ****
2402 H982 2.9950 2.6320 44.6800 ho 1 MOL21 0.0000 ****
2403 H983 2.6290 4.2090 45.5990 ho 1 MOL21 0.0000 ****
2404 H984 3.2290 1.2860 43.3020 ho 1 MOL21 0.0000 ****
2405 H985 4.3230 4.8560 43.9840 ho 1 MOL21 0.0000 ****
2406 H986 4.4100 1.6630 44.6920 ho 1 MOL21 0.0000 ****
2407 H987 4.4760 4.2390 45.7030 ho 1 MOL21 0.0000 ****
2408 H988 3.5380 2.8430 46.4000 ho 1 MOL21 0.0000 ****
2409 H989 5.1330 2.2490 47.7320 ho 1 MOL21 0.0000 ****
2410 H990 5.1670 3.9660 48.5250 ho 1 MOL21 0.0000 ****
2411 H991 6.1260 4.8790 46.2850 ho 1 MOL21 0.0000 ****
2412 H992 5.9940 3.1980 45.5210 ho 1 MOL21 0.0000 ****
2413 H993 7.7070 2.3860 47.1950 ho 1 MOL21 0.0000 ****
2414 H994 7.9500 4.1080 47.7060 ho 1 MOL21 0.0000 ****
2415 O711 -2.4950 7.6680 44.3990 oh 1 MOL21 0.0000 ****
2416 O712 -1.1390 6.2880 46.2010 oh 1 MOL21 0.0000 ****
2417 O713 -0.6210 8.1530 48.0020 oh 1 MOL21 0.0000 ****
2418 O714 -3.1160 8.7440 47.4900 oh 1 MOL21 0.0000 ****
2419 O715 -3.6340 5.6960 45.6880 oh 1 MOL21 0.0000 ****
2420 O716 -1.7600 5.2120 43.8860 oh 1 MOL21 0.0000 ****
2421 SI285 -2.2550 6.2150 45.0430 Si 1 MOL21 0.0000 ****
2422 SI286 0.0000 7.2230 46.8450 Si 1 MOL21 0.0000 ****
2423 SI287 -2.0000 8.6710 43.2420 Si 1 MOL21 0.0000 ****
2424 O717 1.1390 6.2880 47.4900 oh 1 MOL21 0.0000 ****
2425 O718 0.6210 8.1530 45.6880 oh 1 MOL21 0.0000 ****
2426 SI288 2.5940 5.1100 47.1110 Si 1 MOL21 0.0000 ****
2427 O719 2.6720 5.4340 45.2310 oh 1 MOL21 0.0000 ****
2428 C356 3.7190 5.7860 44.2460 c3 1 MOL21 0.0000 ****
2429 O720 2.5660 9.2580 43.4560 oh 1 MOL21 0.0000 ****
2430 C357 3.1460 8.6750 44.6870 c3 1 MOL21 0.0000 ****
2431 C358 4.0000 8.7640 46.6630 c3 1 MOL21 0.0000 ****
2432 C359 5.1650 8.2870 47.5510 c3 1 MOL21 0.0000 ****
2433 C360 6.2100 8.6740 46.4880 c3 1 MOL21 0.0000 ****
2434 N72 7.6360 8.3590 46.8720 n3 1 MOL21 0.0000 ****
2435 H995 4.2610 8.9090 44.7290 ho 1 MOL21 0.0000 ****
2436 H996 2.9950 7.5450 44.6800 ho 1 MOL21 0.0000 ****
2437 H997 2.6290 9.1220 45.5990 ho 1 MOL21 0.0000 ****
2438 H998 3.2290 6.1990 43.3020 ho 1 MOL21 0.0000 ****
2439 H999 4.3230 9.7690 43.9840 ho 1 MOL21 0.0000 ****
2440 H1000 4.4100 6.5760 44.6920 ho 1 MOL21 0.0000 ****
2441 H1001 4.4760 9.1520 45.7030 ho 1 MOL21 0.0000 ****
2442 H1002 3.5380 7.7560 46.4000 ho 1 MOL21 0.0000 ****
2443 H1003 5.1330 7.1620 47.7320 ho 1 MOL21 0.0000 ****
2444 H1004 5.1670 8.8790 48.5250 ho 1 MOL21 0.0000 ****
2445 H1005 6.1260 9.7920 46.2850 ho 1 MOL21 0.0000 ****
2446 H1006 5.9940 8.1110 45.5210 ho 1 MOL21 0.0000 ****
2447 H1007 7.7070 7.2990 47.1950 ho 1 MOL21 0.0000 ****
2448 H1008 7.9500 9.0210 47.7060 ho 1 MOL21 0.0000 ****
2449 O721 -2.4950 12.5810 44.3990 oh 1 MOL21 0.0000 ****
2450 O722 -1.1390 11.2010 46.2010 oh 1 MOL21 0.0000 ****
2451 O723 -0.6210 13.0660 48.0020 oh 1 MOL21 0.0000 ****
2452 O724 -3.1160 13.6570 47.4900 oh 1 MOL21 0.0000 ****
2453 O725 -3.6340 10.6090 45.6880 oh 1 MOL21 0.0000 ****
2454 O726 -1.7600 10.1250 43.8860 oh 1 MOL21 0.0000 ****
2455 SI289 -2.2550 11.1280 45.0430 Si 1 MOL21 0.0000 ****
2456 SI290 0.0000 12.1360 46.8450 Si 1 MOL21 0.0000 ****
2457 SI291 -2.0000 13.5840 43.2420 Si 1 MOL21 0.0000 ****
2458 O727 1.1390 11.2010 47.4900 oh 1 MOL21 0.0000 ****
2459 O728 0.6210 13.0660 45.6880 oh 1 MOL21 0.0000 ****
2460 SI292 2.5940 10.0230 47.1110 Si 1 MOL21 0.0000 ****
2461 O729 2.6720 10.3470 45.2310 oh 1 MOL21 0.0000 ****
2462 C361 3.7190 10.6990 44.2460 c3 1 MOL21 0.0000 ****
2463 O730 2.5660 14.1710 43.4560 oh 1 MOL21 0.0000 ****
2464 C362 3.1460 13.5880 44.6870 c3 1 MOL21 0.0000 ****
2465 C363 4.0000 13.6770 46.6630 c3 1 MOL21 0.0000 ****
2466 C364 5.1650 13.2000 47.5510 c3 1 MOL21 0.0000 ****
2467 C365 6.2100 13.5870 46.4880 c3 1 MOL21 0.0000 ****
2468 N73 7.6360 13.2720 46.8720 n3 1 MOL21 0.0000 ****
2469 H1009 4.2610 13.8220 44.7290 ho 1 MOL21 0.0000 ****
2470 H1010 2.9950 12.4580 44.6800 ho 1 MOL21 0.0000 ****
2471 H1011 2.6290 14.0350 45.5990 ho 1 MOL21 0.0000 ****
2472 H1012 3.2290 11.1120 43.3020 ho 1 MOL21 0.0000 ****
2473 H1013 4.3230 14.6820 43.9840 ho 1 MOL21 0.0000 ****
2474 H1014 4.4100 11.4890 44.6920 ho 1 MOL21 0.0000 ****
2475 H1015 4.4760 14.0650 45.7030 ho 1 MOL21 0.0000 ****
2476 H1016 3.5380 12.6690 46.4000 ho 1 MOL21 0.0000 ****
2477 H1017 5.1330 12.0750 47.7320 ho 1 MOL21 0.0000 ****
2478 H1018 5.1670 13.7920 48.5250 ho 1 MOL21 0.0000 ****
2479 H1019 6.1260 14.7050 46.2850 ho 1 MOL21 0.0000 ****
2480 H1020 5.9940 13.0240 45.5210 ho 1 MOL21 0.0000 ****
2481 H1021 7.7070 12.2120 47.1950 ho 1 MOL21 0.0000 ****
2482 H1022 7.9500 13.9340 47.7060 ho 1 MOL21 0.0000 ****
2483 O731 -2.4950 17.4940 44.3990 oh 1 MOL21 0.0000 ****
2484 O732 -1.1390 16.1140 46.2010 oh 1 MOL21 0.0000 ****
2485 O733 -0.6210 17.9790 48.0020 oh 1 MOL21 0.0000 ****
2486 O734 -3.1160 18.5700 47.4900 oh 1 MOL21 0.0000 ****
2487 O735 -3.6340 15.5220 45.6880 oh 1 MOL21 0.0000 ****
2488 O736 -1.7600 15.0380 43.8860 oh 1 MOL21 0.0000 ****
2489 SI293 -2.2550 16.0410 45.0430 Si 1 MOL21 0.0000 ****
2490 SI294 0.0000 17.0490 46.8450 Si 1 MOL21 0.0000 ****
2491 SI295 -2.0000 18.4970 43.2420 Si 1 MOL21 0.0000 ****
2492 O737 1.1390 16.1140 47.4900 oh 1 MOL21 0.0000 ****
2493 O738 0.6210 17.9790 45.6880 oh 1 MOL21 0.0000 ****
2494 SI296 2.5940 14.9360 47.1110 Si 1 MOL21 0.0000 ****
2495 O739 2.6720 15.2600 45.2310 oh 1 MOL21 0.0000 ****
2496 C366 3.7190 15.6120 44.2460 c3 1 MOL21 0.0000 ****
2497 O740 2.5660 19.0840 43.4560 oh 1 MOL21 0.0000 ****
2498 C367 3.1460 18.5010 44.6870 c3 1 MOL21 0.0000 ****
2499 C368 4.0000 18.5900 46.6630 c3 1 MOL21 0.0000 ****
2500 C369 5.1650 18.1130 47.5510 c3 1 MOL21 0.0000 ****
2501 C370 6.2100 18.5000 46.4880 c3 1 MOL21 0.0000 ****
2502 N74 7.6360 18.1850 46.8720 n3 1 MOL21 0.0000 ****
2503 H1023 4.2610 18.7350 44.7290 ho 1 MOL21 0.0000 ****
2504 H1024 2.9950 17.3710 44.6800 ho 1 MOL21 0.0000 ****
2505 H1025 2.6290 18.9480 45.5990 ho 1 MOL21 0.0000 ****
2506 H1026 3.2290 16.0250 43.3020 ho 1 MOL21 0.0000 ****
2507 H1027 4.3230 19.5950 43.9840 ho 1 MOL21 0.0000 ****
2508 H1028 4.4100 16.4020 44.6920 ho 1 MOL21 0.0000 ****
2509 H1029 4.4760 18.9780 45.7030 ho 1 MOL21 0.0000 ****
2510 H1030 3.5380 17.5820 46.4000 ho 1 MOL21 0.0000 ****
2511 H1031 5.1330 16.9880 47.7320 ho 1 MOL21 0.0000 ****
2512 H1032 5.1670 18.7050 48.5250 ho 1 MOL21 0.0000 ****
2513 H1033 6.1260 19.6180 46.2850 ho 1 MOL21 0.0000 ****
2514 H1034 5.9940 17.9370 45.5210 ho 1 MOL21 0.0000 ****
2515 H1035 7.7070 17.1250 47.1950 ho 1 MOL21 0.0000 ****
2516 H1036 7.9500 18.8470 47.7060 ho 1 MOL21 0.0000 ****
2517 O741 -2.4950 22.4070 44.3990 oh 1 MOL21 0.0000 ****
2518 O742 -1.1390 21.0270 46.2010 oh 1 MOL21 0.0000 ****
2519 O743 -0.6210 22.8920 48.0020 oh 1 MOL21 0.0000 ****
2520 O744 -3.1160 23.4830 47.4900 oh 1 MOL21 0.0000 ****
2521 O745 -3.6340 20.4350 45.6880 oh 1 MOL21 0.0000 ****
2522 O746 -1.7600 19.9510 43.8860 oh 1 MOL21 0.0000 ****
2523 SI297 -2.2550 20.9540 45.0430 Si 1 MOL21 0.0000 ****
2524 SI298 0.0000 21.9620 46.8450 Si 1 MOL21 0.0000 ****
2525 SI299 -2.0000 23.4100 43.2420 Si 1 MOL21 0.0000 ****
2526 O747 1.1390 21.0270 47.4900 oh 1 MOL21 0.0000 ****
2527 O748 0.6210 22.8920 45.6880 oh 1 MOL21 0.0000 ****
2528 SI300 2.5940 19.8490 47.1110 Si 1 MOL21 0.0000 ****
2529 O749 2.6720 20.1730 45.2310 oh 1 MOL21 0.0000 ****
2530 C371 3.7190 20.5250 44.2460 c3 1 MOL21 0.0000 ****
2531 O750 2.5660 23.9970 43.4560 oh 1 MOL21 0.0000 ****
2532 C372 3.1460 23.4140 44.6870 c3 1 MOL21 0.0000 ****
2533 C373 4.0000 23.5030 46.6630 c3 1 MOL21 0.0000 ****
2534 C374 5.1650 23.0260 47.5510 c3 1 MOL21 0.0000 ****
2535 C375 6.2100 23.4130 46.4880 c3 1 MOL21 0.0000 ****
2536 N75 7.6360 23.0980 46.8720 n3 1 MOL21 0.0000 ****
2537 H1037 4.2610 23.6480 44.7290 ho 1 MOL21 0.0000 ****
2538 H1038 2.9950 22.2840 44.6800 ho 1 MOL21 0.0000 ****
2539 H1039 2.6290 23.8610 45.5990 ho 1 MOL21 0.0000 ****
2540 H1040 3.2290 20.9380 43.3020 ho 1 MOL21 0.0000 ****
2541 H1041 4.3230 24.5080 43.9840 ho 1 MOL21 0.0000 ****
2542 H1042 4.4100 21.3150 44.6920 ho 1 MOL21 0.0000 ****
2543 H1043 4.4760 23.8910 45.7030 ho 1 MOL21 0.0000 ****
2544 H1044 3.5380 22.4950 46.4000 ho 1 MOL21 0.0000 ****
2545 H1045 5.1330 21.9010 47.7320 ho 1 MOL21 0.0000 ****
2546 H1046 5.1670 23.6180 48.5250 ho 1 MOL21 0.0000 ****
2547 H1047 6.1260 24.5310 46.2850 ho 1 MOL21 0.0000 ****
2548 H1048 5.9940 22.8500 45.5210 ho 1 MOL21 0.0000 ****
2549 H1049 7.7070 22.0380 47.1950 ho 1 MOL21 0.0000 ****
2550 H1050 7.9500 23.7600 47.7060 ho 1 MOL21 0.0000 ****
2551 O751 -2.4950 27.3200 44.3990 oh 1 MOL21 0.0000 ****
2552 O752 -1.1390 25.9400 46.2010 oh 1 MOL21 0.0000 ****
2553 O753 -0.6210 27.8050 48.0020 oh 1 MOL21 0.0000 ****
2554 O754 -3.1160 28.3960 47.4900 oh 1 MOL21 0.0000 ****
2555 O755 -3.6340 25.3480 45.6880 oh 1 MOL21 0.0000 ****
2556 O756 -1.7600 24.8640 43.8860 oh 1 MOL21 0.0000 ****
2557 SI301 -2.2550 25.8670 45.0430 Si 1 MOL21 0.0000 ****
2558 SI302 0.0000 26.8750 46.8450 Si 1 MOL21 0.0000 ****
2559 SI303 -2.0000 28.3230 43.2420 Si 1 MOL21 0.0000 ****
2560 O757 1.1390 25.9400 47.4900 oh 1 MOL21 0.0000 ****
2561 O758 0.6210 27.8050 45.6880 oh 1 MOL21 0.0000 ****
2562 SI304 2.5940 24.7620 47.1110 Si 1 MOL21 0.0000 ****
2563 O759 2.6720 25.0860 45.2310 oh 1 MOL21 0.0000 ****
2564 C376 3.7190 25.4380 44.2460 c3 1 MOL21 0.0000 ****
2565 O760 2.5660 28.9100 43.4560 oh 1 MOL21 0.0000 ****
2566 C377 3.1460 28.3270 44.6870 c3 1 MOL21 0.0000 ****
2567 C378 4.0000 28.4160 46.6630 c3 1 MOL21 0.0000 ****
2568 C379 5.1650 27.9390 47.5510 c3 1 MOL21 0.0000 ****
2569 C380 6.2100 28.3260 46.4880 c3 1 MOL21 0.0000 ****
2570 N76 7.6360 28.0110 46.8720 n3 1 MOL21 0.0000 ****
2571 H1051 4.2610 28.5610 44.7290 ho 1 MOL21 0.0000 ****
2572 H1052 2.9950 27.1970 44.6800 ho 1 MOL21 0.0000 ****
2573 H1053 2.6290 28.7740 45.5990 ho 1 MOL21 0.0000 ****
2574 H1054 3.2290 25.8510 43.3020 ho 1 MOL21 0.0000 ****
2575 H1055 4.3230 29.4210 43.9840 ho 1 MOL21 0.0000 ****
2576 H1056 4.4100 26.2280 44.6920 ho 1 MOL21 0.0000 ****
2577 H1057 4.4760 28.8040 45.7030 ho 1 MOL21 0.0000 ****
2578 H1058 3.5380 27.4080 46.4000 ho 1 MOL21 0.0000 ****
2579 H1059 5.1330 26.8140 47.7320 ho 1 MOL21 0.0000 ****
2580 H1060 5.1670 28.5310 48.5250 ho 1 MOL21 0.0000 ****
2581 H1061 6.1260 29.4440 46.2850 ho 1 MOL21 0.0000 ****
2582 H1062 5.9940 27.7630 45.5210 ho 1 MOL21 0.0000 ****
2583 H1063 7.7070 26.9510 47.1950 ho 1 MOL21 0.0000 ****
2584 H1064 7.9500 28.6730 47.7060 ho 1 MOL21 0.0000 ****
2585 O761 -2.4950 32.2330 44.3990 oh 1 MOL21 0.0000 ****
2586 O762 -1.1390 30.8530 46.2010 oh 1 MOL21 0.0000 ****
2587 O763 -0.6210 32.7180 48.0020 oh 1 MOL21 0.0000 ****
2588 O764 -3.1160 33.3090 47.4900 oh 1 MOL21 0.0000 ****
2589 O765 -3.6340 30.2610 45.6880 oh 1 MOL21 0.0000 ****
2590 O766 -1.7600 29.7770 43.8860 oh 1 MOL21 0.0000 ****
2591 SI305 -2.2550 30.7800 45.0430 Si 1 MOL21 0.0000 ****
2592 SI306 0.0000 31.7880 46.8450 Si 1 MOL21 0.0000 ****
2593 SI307 -2.0000 33.2360 43.2420 Si 1 MOL21 0.0000 ****
2594 O767 1.1390 30.8530 47.4900 oh 1 MOL21 0.0000 ****
2595 O768 0.6210 32.7180 45.6880 oh 1 MOL21 0.0000 ****
2596 SI308 2.5940 29.6750 47.1110 Si 1 MOL21 0.0000 ****
2597 O769 2.6720 29.9990 45.2310 oh 1 MOL21 0.0000 ****
2598 C381 3.7190 30.3510 44.2460 c3 1 MOL21 0.0000 ****
2599 O770 2.5660 33.8230 43.4560 oh 1 MOL21 0.0000 ****
2600 C382 3.1460 33.2400 44.6870 c3 1 MOL21 0.0000 ****
2601 C383 4.0000 33.3290 46.6630 c3 1 MOL21 0.0000 ****
2602 C384 5.1650 32.8520 47.5510 c3 1 MOL21 0.0000 ****
2603 C385 6.2100 33.2390 46.4880 c3 1 MOL21 0.0000 ****
2604 N77 7.6360 32.9240 46.8720 n3 1 MOL21 0.0000 ****
2605 H1065 4.2610 33.4740 44.7290 ho 1 MOL21 0.0000 ****
2606 H1066 2.9950 32.1100 44.6800 ho 1 MOL21 0.0000 ****
2607 H1067 2.6290 33.6870 45.5990 ho 1 MOL21 0.0000 ****
2608 H1068 3.2290 30.7640 43.3020 ho 1 MOL21 0.0000 ****
2609 H1069 4.3230 34.3340 43.9840 ho 1 MOL21 0.0000 ****
2610 H1070 4.4100 31.1410 44.6920 ho 1 MOL21 0.0000 ****
2611 H1071 4.4760 33.7170 45.7030 ho 1 MOL21 0.0000 ****
2612 H1072 3.5380 32.3210 46.4000 ho 1 MOL21 0.0000 ****
2613 H1073 5.1330 31.7270 47.7320 ho 1 MOL21 0.0000 ****
2614 H1074 5.1670 33.4440 48.5250 ho 1 MOL21 0.0000 ****
2615 H1075 6.1260 34.3570 46.2850 ho 1 MOL21 0.0000 ****
2616 H1076 5.9940 32.6760 45.5210 ho 1 MOL21 0.0000 ****
2617 H1077 7.7070 31.8640 47.1950 ho 1 MOL21 0.0000 ****
2618 H1078 7.9500 33.5860 47.7060 ho 1 MOL21 0.0000 ****
2619 O771 -2.4950 37.1460 44.3990 oh 1 MOL21 0.0000 ****
2620 O772 -1.1390 35.7660 46.2010 oh 1 MOL21 0.0000 ****
2621 O773 -0.6210 37.6310 48.0020 oh 1 MOL21 0.0000 ****
2622 O774 -3.1160 38.2220 47.4900 oh 1 MOL21 0.0000 ****
2623 O775 -3.6340 35.1740 45.6880 oh 1 MOL21 0.0000 ****
2624 O776 -1.7600 34.6900 43.8860 oh 1 MOL21 0.0000 ****
2625 SI309 -2.2550 35.6930 45.0430 Si 1 MOL21 0.0000 ****
2626 SI310 0.0000 36.7010 46.8450 Si 1 MOL21 0.0000 ****
2627 SI311 -2.0000 38.1490 43.2420 Si 1 MOL21 0.0000 ****
2628 O777 1.1390 35.7660 47.4900 oh 1 MOL21 0.0000 ****
2629 O778 0.6210 37.6310 45.6880 oh 1 MOL21 0.0000 ****
2630 SI312 2.5940 34.5880 47.1110 Si 1 MOL21 0.0000 ****
2631 O779 2.6720 34.9120 45.2310 oh 1 MOL21 0.0000 ****
2632 C386 3.7190 35.2640 44.2460 c3 1 MOL21 0.0000 ****
2633 O780 2.5660 38.7360 43.4560 oh 1 MOL21 0.0000 ****
2634 C387 3.1460 38.1530 44.6870 c3 1 MOL21 0.0000 ****
2635 C388 4.0000 38.2420 46.6630 c3 1 MOL21 0.0000 ****
2636 C389 5.1650 37.7650 47.5510 c3 1 MOL21 0.0000 ****
2637 C390 6.2100 38.1520 46.4880 c3 1 MOL21 0.0000 ****
2638 N78 7.6360 37.8370 46.8720 n3 1 MOL21 0.0000 ****
2639 H1079 4.2610 38.3870 44.7290 ho 1 MOL21 0.0000 ****
2640 H1080 2.9950 37.0230 44.6800 ho 1 MOL21 0.0000 ****
2641 H1081 2.6290 38.6000 45.5990 ho 1 MOL21 0.0000 ****
2642 H1082 3.2290 35.6770 43.3020 ho 1 MOL21 0.0000 ****
2643 H1083 4.3230 39.2470 43.9840 ho 1 MOL21 0.0000 ****
2644 H1084 4.4100 36.0540 44.6920 ho 1 MOL21 0.0000 ****
2645 H1085 4.4760 38.6300 45.7030 ho 1 MOL21 0.0000 ****
2646 H1086 3.5380 37.2340 46.4000 ho 1 MOL21 0.0000 ****
2647 H1087 5.1330 36.6400 47.7320 ho 1 MOL21 0.0000 ****
2648 H1088 5.1670 38.3570 48.5250 ho 1 MOL21 0.0000 ****
2649 H1089 6.1260 39.2700 46.2850 ho 1 MOL21 0.0000 ****
2650 H1090 5.9940 37.5890 45.5210 ho 1 MOL21 0.0000 ****
2651 H1091 7.7070 36.7770 47.1950 ho 1 MOL21 0.0000 ****
2652 H1092 7.9500 38.4990 47.7060 ho 1 MOL21 0.0000 ****
2653 O781 -2.4950 42.0590 44.3990 oh 1 MOL21 0.0000 ****
2654 O782 -1.1390 40.6790 46.2010 oh 1 MOL21 0.0000 ****
2655 O783 -0.6210 42.5440 48.0020 oh 1 MOL21 0.0000 ****
2656 O784 -3.1160 43.1350 47.4900 oh 1 MOL21 0.0000 ****
2657 O785 -3.6340 40.0870 45.6880 oh 1 MOL21 0.0000 ****
2658 O786 -1.7600 39.6030 43.8860 oh 1 MOL21 0.0000 ****
2659 SI313 -2.2550 40.6060 45.0430 Si 1 MOL21 0.0000 ****
2660 SI314 0.0000 41.6140 46.8450 Si 1 MOL21 0.0000 ****
2661 SI315 -2.0000 43.0620 43.2420 Si 1 MOL21 0.0000 ****
2662 O787 1.1390 40.6790 47.4900 oh 1 MOL21 0.0000 ****
2663 O788 0.6210 42.5440 45.6880 oh 1 MOL21 0.0000 ****
2664 SI316 2.5940 39.5010 47.1110 Si 1 MOL21 0.0000 ****
2665 O789 2.6720 39.8250 45.2310 oh 1 MOL21 0.0000 ****
2666 C391 3.7190 40.1770 44.2460 c3 1 MOL21 0.0000 ****
2667 O790 2.5660 43.6490 43.4560 oh 1 MOL21 0.0000 ****
2668 C392 3.1460 43.0660 44.6870 c3 1 MOL21 0.0000 ****
2669 C393 4.0000 43.1550 46.6630 c3 1 MOL21 0.0000 ****
2670 C394 5.1650 42.6780 47.5510 c3 1 MOL21 0.0000 ****
2671 C395 6.2100 43.0650 46.4880 c3 1 MOL21 0.0000 ****
2672 N79 7.6360 42.7500 46.8720 n3 1 MOL21 0.0000 ****
2673 H1093 4.2610 43.3000 44.7290 ho 1 MOL21 0.0000 ****
2674 H1094 2.9950 41.9360 44.6800 ho 1 MOL21 0.0000 ****
2675 H1095 2.6290 43.5130 45.5990 ho 1 MOL21 0.0000 ****
2676 H1096 3.2290 40.5900 43.3020 ho 1 MOL21 0.0000 ****
2677 H1097 4.3230 44.1600 43.9840 ho 1 MOL21 0.0000 ****
2678 H1098 4.4100 40.9670 44.6920 ho 1 MOL21 0.0000 ****
2679 H1099 4.4760 43.5430 45.7030 ho 1 MOL21 0.0000 ****
2680 H1100 3.5380 42.1470 46.4000 ho 1 MOL21 0.0000 ****
2681 H1101 5.1330 41.5530 47.7320 ho 1 MOL21 0.0000 ****
2682 H1102 5.1670 43.2700 48.5250 ho 1 MOL21 0.0000 ****
2683 H1103 6.1260 44.1830 46.2850 ho 1 MOL21 0.0000 ****
2684 H1104 5.9940 42.5020 45.5210 ho 1 MOL21 0.0000 ****
2685 H1105 7.7070 41.6900 47.1950 ho 1 MOL21 0.0000 ****
2686 H1106 7.9500 43.4120 47.7060 ho 1 MOL21 0.0000 ****
2687 O791 -2.4950 46.9720 44.3990 oh 1 MOL21 0.0000 ****
2688 O792 -1.1390 45.5920 46.2010 oh 1 MOL21 0.0000 ****
2689 O793 -0.6210 47.4570 48.0020 oh 1 MOL21 0.0000 ****
2690 O794 -3.1160 48.0480 47.4900 oh 1 MOL21 0.0000 ****
2691 O795 -3.6340 45.0000 45.6880 oh 1 MOL21 0.0000 ****
2692 O796 -1.7600 44.5160 43.8860 oh 1 MOL21 0.0000 ****
2693 SI317 -2.2550 45.5190 45.0430 Si 1 MOL21 0.0000 ****
2694 SI318 0.0000 46.5270 46.8450 Si 1 MOL21 0.0000 ****
2695 SI319 -2.0000 47.9750 43.2420 Si 1 MOL21 0.0000 ****
2696 O797 1.1390 45.5920 47.4900 oh 1 MOL21 0.0000 ****
2697 O798 0.6210 47.4570 45.6880 oh 1 MOL21 0.0000 ****
2698 SI320 2.5940 44.4140 47.1110 Si 1 MOL21 0.0000 ****
2699 O799 2.6720 44.7380 45.2310 oh 1 MOL21 0.0000 ****
2700 C396 3.7190 45.0900 44.2460 c3 1 MOL21 0.0000 ****
2701 O800 2.5660 48.5620 43.4560 oh 1 MOL21 0.0000 ****
2702 C397 3.1460 47.9790 44.6870 c3 1 MOL21 0.0000 ****
2703 C398 4.0000 48.0680 46.6630 c3 1 MOL21 0.0000 ****
2704 C399 5.1650 47.5910 47.5510 c3 1 MOL21 0.0000 ****
2705 C400 6.2100 47.9780 46.4880 c3 1 MOL21 0.0000 ****
2706 N80 7.6360 47.6630 46.8720 n3 1 MOL21 0.0000 ****
2707 H1107 4.2610 48.2130 44.7290 ho 1 MOL21 0.0000 ****
2708 H1108 2.9950 46.8490 44.6800 ho 1 MOL21 0.0000 ****
2709 H1109 2.6290 48.4260 45.5990 ho 1 MOL21 0.0000 ****
2710 H1110 3.2290 45.5030 43.3020 ho 1 MOL21 0.0000 ****
2711 H1111 4.3230 49.0730 43.9840 ho 1 MOL21 0.0000 ****
2712 H1112 4.4100 45.8800 44.6920 ho 1 MOL21 0.0000 ****
2713 H1113 4.4760 48.4560 45.7030 ho 1 MOL21 0.0000 ****
2714 H1114 3.5380 47.0600 46.4000 ho 1 MOL21 0.0000 ****
2715 H1115 5.1330 46.4660 47.7320 ho 1 MOL21 0.0000 ****
2716 H1116 5.1670 48.1830 48.5250 ho 1 MOL21 0.0000 ****
2717 H1117 6.1260 49.0960 46.2850 ho 1 MOL21 0.0000 ****
2718 H1118 5.9940 47.4150 45.5210 ho 1 MOL21 0.0000 ****
2719 H1119 7.7070 46.6030 47.1950 ho 1 MOL21 0.0000 ****
2720 H1120 7.9500 48.3250 47.7060 ho 1 MOL21 0.0000 ****
2721 O801 -2.4950 2.7550 49.8040 oh 1 MOL21 0.0000 ****
2722 O802 -1.1390 1.3750 51.6060 oh 1 MOL21 0.0000 ****
2723 O803 -0.6210 3.2400 53.4080 oh 1 MOL21 0.0000 ****
2724 O804 -3.1160 3.8310 52.8950 oh 1 MOL21 0.0000 ****
2725 O805 -3.6340 0.7830 51.0930 oh 1 MOL21 0.0000 ****
2726 O806 -1.7600 0.2990 49.2910 oh 1 MOL21 0.0000 ****
2727 SI321 -2.2550 1.3020 50.4490 Si 1 MOL21 0.0000 ****
2728 SI322 0.0000 2.3100 52.2500 Si 1 MOL21 0.0000 ****
2729 SI323 -2.0000 3.7580 48.6470 Si 1 MOL21 0.0000 ****
2730 O807 1.1390 1.3750 52.8950 oh 1 MOL21 0.0000 ****
2731 O808 0.6210 3.2400 51.0930 oh 1 MOL21 0.0000 ****
2732 SI324 2.5940 0.1970 52.5170 Si 1 MOL21 0.0000 ****
2733 O809 2.6720 0.5210 50.6360 oh 1 MOL21 0.0000 ****
2734 C401 3.7190 0.8730 49.6510 c3 1 MOL21 0.0000 ****
2735 O810 2.5660 4.3450 48.8620 oh 1 MOL21 0.0000 ****
2736 C402 3.1460 3.7620 50.0920 c3 1 MOL21 0.0000 ****
2737 C403 4.0000 3.8510 52.0680 c3 1 MOL21 0.0000 ****
2738 C404 5.1650 3.3740 52.9560 c3 1 MOL21 0.0000 ****
2739 C405 6.2100 3.7610 51.8940 c3 1 MOL21 0.0000 ****
2740 N81 7.6360 3.4460 52.2770 n3 1 MOL21 0.0000 ****
2741 H1121 4.2610 3.9960 50.1340 ho 1 MOL21 0.0000 ****
2742 H1122 2.9950 2.6320 50.0850 ho 1 MOL21 0.0000 ****
2743 H1123 2.6290 4.2090 51.0050 ho 1 MOL21 0.0000 ****
2744 H1124 3.2290 1.2860 48.7080 ho 1 MOL21 0.0000 ****
2745 H1125 4.3230 4.8560 49.3890 ho 1 MOL21 0.0000 ****
2746 H1126 4.4100 1.6630 50.0970 ho 1 MOL21 0.0000 ****
2747 H1127 4.4760 4.2390 51.1080 ho 1 MOL21 0.0000 ****
2748 H1128 3.5380 2.8430 51.8050 ho 1 MOL21 0.0000 ****
2749 H1129 5.1330 2.2490 53.1370 ho 1 MOL21 0.0000 ****
2750 H1130 5.1670 3.9660 53.9310 ho 1 MOL21 0.0000 ****
2751 H1131 6.1260 4.8790 51.6900 ho 1 MOL21 0.0000 ****
2752 H1132 5.9940 3.1980 50.9260 ho 1 MOL21 0.0000 ****
2753 H1133 7.7070 2.3860 52.6000 ho 1 MOL21 0.0000 ****
2754 H1134 7.9500 4.1080 53.1110 ho 1 MOL21 0.0000 ****
2755 O811 -2.4950 7.6680 49.8040 oh 1 MOL21 0.0000 ****
2756 O812 -1.1390 6.2880 51.6060 oh 1 MOL21 0.0000 ****
2757 O813 -0.6210 8.1530 53.4080 oh 1 MOL21 0.0000 ****
2758 O814 -3.1160 8.7440 52.8950 oh 1 MOL21 0.0000 ****
2759 O815 -3.6340 5.6960 51.0930 oh 1 MOL21 0.0000 ****
2760 O816 -1.7600 5.2120 49.2910 oh 1 MOL21 0.0000 ****
2761 SI325 -2.2550 6.2150 50.4490 Si 1 MOL21 0.0000 ****
2762 SI326 0.0000 7.2230 52.2500 Si 1 MOL21 0.0000 ****
2763 SI327 -2.0000 8.6710 48.6470 Si 1 MOL21 0.0000 ****
2764 O817 1.1390 6.2880 52.8950 oh 1 MOL21 0.0000 ****
2765 O818 0.6210 8.1530 51.0930 oh 1 MOL21 0.0000 ****
2766 SI328 2.5940 5.1100 52.5170 Si 1 MOL21 0.0000 ****
2767 O819 2.6720 5.4340 50.6360 oh 1 MOL21 0.0000 ****
2768 C406 3.7190 5.7860 49.6510 c3 1 MOL21 0.0000 ****
2769 O820 2.5660 9.2580 48.8620 oh 1 MOL21 0.0000 ****
2770 C407 3.1460 8.6750 50.0920 c3 1 MOL21 0.0000 ****
2771 C408 4.0000 8.7640 52.0680 c3 1 MOL21 0.0000 ****
2772 C409 5.1650 8.2870 52.9560 c3 1 MOL21 0.0000 ****
2773 C410 6.2100 8.6740 51.8940 c3 1 MOL21 0.0000 ****
2774 N82 7.6360 8.3590 52.2770 n3 1 MOL21 0.0000 ****
2775 H1135 4.2610 8.9090 50.1340 ho 1 MOL21 0.0000 ****
2776 H1136 2.9950 7.5450 50.0850 ho 1 MOL21 0.0000 ****
2777 H1137 2.6290 9.1220 51.0050 ho 1 MOL21 0.0000 ****
2778 H1138 3.2290 6.1990 48.7080 ho 1 MOL21 0.0000 ****
2779 H1139 4.3230 9.7690 49.3890 ho 1 MOL21 0.0000 ****
2780 H1140 4.4100 6.5760 50.0970 ho 1 MOL21 0.0000 ****
2781 H1141 4.4760 9.1520 51.1080 ho 1 MOL21 0.0000 ****
2782 H1142 3.5380 7.7560 51.8050 ho 1 MOL21 0.0000 ****
2783 H1143 5.1330 7.1620 53.1370 ho 1 MOL21 0.0000 ****
2784 H1144 5.1670 8.8790 53.9310 ho 1 MOL21 0.0000 ****
2785 H1145 6.1260 9.7920 51.6900 ho 1 MOL21 0.0000 ****
2786 H1146 5.9940 8.1110 50.9260 ho 1 MOL21 0.0000 ****
2787 H1147 7.7070 7.2990 52.6000 ho 1 MOL21 0.0000 ****
2788 H1148 7.9500 9.0210 53.1110 ho 1 MOL21 0.0000 ****
2789 O821 -2.4950 12.5810 49.8040 oh 1 MOL21 0.0000 ****
2790 O822 -1.1390 11.2010 51.6060 oh 1 MOL21 0.0000 ****
2791 O823 -0.6210 13.0660 53.4080 oh 1 MOL21 0.0000 ****
2792 O824 -3.1160 13.6570 52.8950 oh 1 MOL21 0.0000 ****
2793 O825 -3.6340 10.6090 51.0930 oh 1 MOL21 0.0000 ****
2794 O826 -1.7600 10.1250 49.2910 oh 1 MOL21 0.0000 ****
2795 SI329 -2.2550 11.1280 50.4490 Si 1 MOL21 0.0000 ****
2796 SI330 0.0000 12.1360 52.2500 Si 1 MOL21 0.0000 ****
2797 SI331 -2.0000 13.5840 48.6470 Si 1 MOL21 0.0000 ****
2798 O827 1.1390 11.2010 52.8950 oh 1 MOL21 0.0000 ****
2799 O828 0.6210 13.0660 51.0930 oh 1 MOL21 0.0000 ****
2800 SI332 2.5940 10.0230 52.5170 Si 1 MOL21 0.0000 ****
2801 O829 2.6720 10.3470 50.6360 oh 1 MOL21 0.0000 ****
2802 C411 3.7190 10.6990 49.6510 c3 1 MOL21 0.0000 ****
2803 O830 2.5660 14.1710 48.8620 oh 1 MOL21 0.0000 ****
2804 C412 3.1460 13.5880 50.0920 c3 1 MOL21 0.0000 ****
2805 C413 4.0000 13.6770 52.0680 c3 1 MOL21 0.0000 ****
2806 C414 5.1650 13.2000 52.9560 c3 1 MOL21 0.0000 ****
2807 C415 6.2100 13.5870 51.8940 c3 1 MOL21 0.0000 ****
2808 N83 7.6360 13.2720 52.2770 n3 1 MOL21 0.0000 ****
2809 H1149 4.2610 13.8220 50.1340 ho 1 MOL21 0.0000 ****
2810 H1150 2.9950 12.4580 50.0850 ho 1 MOL21 0.0000 ****
2811 H1151 2.6290 14.0350 51.0050 ho 1 MOL21 0.0000 ****
2812 H1152 3.2290 11.1120 48.7080 ho 1 MOL21 0.0000 ****
2813 H1153 4.3230 14.6820 49.3890 ho 1 MOL21 0.0000 ****
2814 H1154 4.4100 11.4890 50.0970 ho 1 MOL21 0.0000 ****
2815 H1155 4.4760 14.0650 51.1080 ho 1 MOL21 0.0000 ****
2816 H1156 3.5380 12.6690 51.8050 ho 1 MOL21 0.0000 ****
2817 H1157 5.1330 12.0750 53.1370 ho 1 MOL21 0.0000 ****
2818 H1158 5.1670 13.7920 53.9310 ho 1 MOL21 0.0000 ****
2819 H1159 6.1260 14.7050 51.6900 ho 1 MOL21 0.0000 ****
2820 H1160 5.9940 13.0240 50.9260 ho 1 MOL21 0.0000 ****
2821 H1161 7.7070 12.2120 52.6000 ho 1 MOL21 0.0000 ****
2822 H1162 7.9500 13.9340 53.1110 ho 1 MOL21 0.0000 ****
2823 O831 -2.4950 17.4940 49.8040 oh 1 MOL21 0.0000 ****
2824 O832 -1.1390 16.1140 51.6060 oh 1 MOL21 0.0000 ****
2825 O833 -0.6210 17.9790 53.4080 oh 1 MOL21 0.0000 ****
2826 O834 -3.1160 18.5700 52.8950 oh 1 MOL21 0.0000 ****
2827 O835 -3.6340 15.5220 51.0930 oh 1 MOL21 0.0000 ****
2828 O836 -1.7600 15.0380 49.2910 oh 1 MOL21 0.0000 ****
2829 SI333 -2.2550 16.0410 50.4490 Si 1 MOL21 0.0000 ****
2830 SI334 0.0000 17.0490 52.2500 Si 1 MOL21 0.0000 ****
2831 SI335 -2.0000 18.4970 48.6470 Si 1 MOL21 0.0000 ****
2832 O837 1.1390 16.1140 52.8950 oh 1 MOL21 0.0000 ****
2833 O838 0.6210 17.9790 51.0930 oh 1 MOL21 0.0000 ****
2834 SI336 2.5940 14.9360 52.5170 Si 1 MOL21 0.0000 ****
2835 O839 2.6720 15.2600 50.6360 oh 1 MOL21 0.0000 ****
2836 C416 3.7190 15.6120 49.6510 c3 1 MOL21 0.0000 ****
2837 O840 2.5660 19.0840 48.8620 oh 1 MOL21 0.0000 ****
2838 C417 3.1460 18.5010 50.0920 c3 1 MOL21 0.0000 ****
2839 C418 4.0000 18.5900 52.0680 c3 1 MOL21 0.0000 ****
2840 C419 5.1650 18.1130 52.9560 c3 1 MOL21 0.0000 ****
2841 C420 6.2100 18.5000 51.8940 c3 1 MOL21 0.0000 ****
2842 N84 7.6360 18.1850 52.2770 n3 1 MOL21 0.0000 ****
2843 H1163 4.2610 18.7350 50.1340 ho 1 MOL21 0.0000 ****
2844 H1164 2.9950 17.3710 50.0850 ho 1 MOL21 0.0000 ****
2845 H1165 2.6290 18.9480 51.0050 ho 1 MOL21 0.0000 ****
2846 H1166 3.2290 16.0250 48.7080 ho 1 MOL21 0.0000 ****
2847 H1167 4.3230 19.5950 49.3890 ho 1 MOL21 0.0000 ****
2848 H1168 4.4100 16.4020 50.0970 ho 1 MOL21 0.0000 ****
2849 H1169 4.4760 18.9780 51.1080 ho 1 MOL21 0.0000 ****
2850 H1170 3.5380 17.5820 51.8050 ho 1 MOL21 0.0000 ****
2851 H1171 5.1330 16.9880 53.1370 ho 1 MOL21 0.0000 ****
2852 H1172 5.1670 18.7050 53.9310 ho 1 MOL21 0.0000 ****
2853 H1173 6.1260 19.6180 51.6900 ho 1 MOL21 0.0000 ****
2854 H1174 5.9940 17.9370 50.9260 ho 1 MOL21 0.0000 ****
2855 H1175 7.7070 17.1250 52.6000 ho 1 MOL21 0.0000 ****
2856 H1176 7.9500 18.8470 53.1110 ho 1 MOL21 0.0000 ****
2857 O841 -2.4950 22.4070 49.8040 oh 1 MOL21 0.0000 ****
2858 O842 -1.1390 21.0270 51.6060 oh 1 MOL21 0.0000 ****
2859 O843 -0.6210 22.8920 53.4080 oh 1 MOL21 0.0000 ****
2860 O844 -3.1160 23.4830 52.8950 oh 1 MOL21 0.0000 ****
2861 O845 -3.6340 20.4350 51.0930 oh 1 MOL21 0.0000 ****
2862 O846 -1.7600 19.9510 49.2910 oh 1 MOL21 0.0000 ****
2863 SI337 -2.2550 20.9540 50.4490 Si 1 MOL21 0.0000 ****
2864 SI338 0.0000 21.9620 52.2500 Si 1 MOL21 0.0000 ****
2865 SI339 -2.0000 23.4100 48.6470 Si 1 MOL21 0.0000 ****
2866 O847 1.1390 21.0270 52.8950 oh 1 MOL21 0.0000 ****
2867 O848 0.6210 22.8920 51.0930 oh 1 MOL21 0.0000 ****
2868 SI340 2.5940 19.8490 52.5170 Si 1 MOL21 0.0000 ****
2869 O849 2.6720 20.1730 50.6360 oh 1 MOL21 0.0000 ****
2870 C421 3.7190 20.5250 49.6510 c3 1 MOL21 0.0000 ****
2871 O850 2.5660 23.9970 48.8620 oh 1 MOL21 0.0000 ****
2872 C422 3.1460 23.4140 50.0920 c3 1 MOL21 0.0000 ****
2873 C423 4.0000 23.5030 52.0680 c3 1 MOL21 0.0000 ****
2874 C424 5.1650 23.0260 52.9560 c3 1 MOL21 0.0000 ****
2875 C425 6.2100 23.4130 51.8940 c3 1 MOL21 0.0000 ****
2876 N85 7.6360 23.0980 52.2770 n3 1 MOL21 0.0000 ****
2877 H1177 4.2610 23.6480 50.1340 ho 1 MOL21 0.0000 ****
2878 H1178 2.9950 22.2840 50.0850 ho 1 MOL21 0.0000 ****
2879 H1179 2.6290 23.8610 51.0050 ho 1 MOL21 0.0000 ****
2880 H1180 3.2290 20.9380 48.7080 ho 1 MOL21 0.0000 ****
2881 H1181 4.3230 24.5080 49.3890 ho 1 MOL21 0.0000 ****
2882 H1182 4.4100 21.3150 50.0970 ho 1 MOL21 0.0000 ****
2883 H1183 4.4760 23.8910 51.1080 ho 1 MOL21 0.0000 ****
2884 H1184 3.5380 22.4950 51.8050 ho 1 MOL21 0.0000 ****
2885 H1185 5.1330 21.9010 53.1370 ho 1 MOL21 0.0000 ****
2886 H1186 5.1670 23.6180 53.9310 ho 1 MOL21 0.0000 ****
2887 H1187 6.1260 24.5310 51.6900 ho 1 MOL21 0.0000 ****
2888 H1188 5.9940 22.8500 50.9260 ho 1 MOL21 0.0000 ****
2889 H1189 7.7070 22.0380 52.6000 ho 1 MOL21 0.0000 ****
2890 H1190 7.9500 23.7600 53.1110 ho 1 MOL21 0.0000 ****
2891 O851 -2.4950 27.3200 49.8040 oh 1 MOL21 0.0000 ****
2892 O852 -1.1390 25.9400 51.6060 oh 1 MOL21 0.0000 ****
2893 O853 -0.6210 27.8050 53.4080 oh 1 MOL21 0.0000 ****
2894 O854 -3.1160 28.3960 52.8950 oh 1 MOL21 0.0000 ****
2895 O855 -3.6340 25.3480 51.0930 oh 1 MOL21 0.0000 ****
2896 O856 -1.7600 24.8640 49.2910 oh 1 MOL21 0.0000 ****
2897 SI341 -2.2550 25.8670 50.4490 Si 1 MOL21 0.0000 ****
2898 SI342 0.0000 26.8750 52.2500 Si 1 MOL21 0.0000 ****
2899 SI343 -2.0000 28.3230 48.6470 Si 1 MOL21 0.0000 ****
2900 O857 1.1390 25.9400 52.8950 oh 1 MOL21 0.0000 ****
2901 O858 0.6210 27.8050 51.0930 oh 1 MOL21 0.0000 ****
2902 SI344 2.5940 24.7620 52.5170 Si 1 MOL21 0.0000 ****
2903 O859 2.6720 25.0860 50.6360 oh 1 MOL21 0.0000 ****
2904 C426 3.7190 25.4380 49.6510 c3 1 MOL21 0.0000 ****
2905 O860 2.5660 28.9100 48.8620 oh 1 MOL21 0.0000 ****
2906 C427 3.1460 28.3270 50.0920 c3 1 MOL21 0.0000 ****
2907 C428 4.0000 28.4160 52.0680 c3 1 MOL21 0.0000 ****
2908 C429 5.1650 27.9390 52.9560 c3 1 MOL21 0.0000 ****
2909 C430 6.2100 28.3260 51.8940 c3 1 MOL21 0.0000 ****
2910 N86 7.6360 28.0110 52.2770 n3 1 MOL21 0.0000 ****
2911 H1191 4.2610 28.5610 50.1340 ho 1 MOL21 0.0000 ****
2912 H1192 2.9950 27.1970 50.0850 ho 1 MOL21 0.0000 ****
2913 H1193 2.6290 28.7740 51.0050 ho 1 MOL21 0.0000 ****
2914 H1194 3.2290 25.8510 48.7080 ho 1 MOL21 0.0000 ****
2915 H1195 4.3230 29.4210 49.3890 ho 1 MOL21 0.0000 ****
2916 H1196 4.4100 26.2280 50.0970 ho 1 MOL21 0.0000 ****
2917 H1197 4.4760 28.8040 51.1080 ho 1 MOL21 0.0000 ****
2918 H1198 3.5380 27.4080 51.8050 ho 1 MOL21 0.0000 ****
2919 H1199 5.1330 26.8140 53.1370 ho 1 MOL21 0.0000 ****
2920 H1200 5.1670 28.5310 53.9310 ho 1 MOL21 0.0000 ****
2921 H1201 6.1260 29.4440 51.6900 ho 1 MOL21 0.0000 ****
2922 H1202 5.9940 27.7630 50.9260 ho 1 MOL21 0.0000 ****
2923 H1203 7.7070 26.9510 52.6000 ho 1 MOL21 0.0000 ****
2924 H1204 7.9500 28.6730 53.1110 ho 1 MOL21 0.0000 ****
2925 O861 -2.4950 32.2330 49.8040 oh 1 MOL21 0.0000 ****
2926 O862 -1.1390 30.8530 51.6060 oh 1 MOL21 0.0000 ****
2927 O863 -0.6210 32.7180 53.4080 oh 1 MOL21 0.0000 ****
2928 O864 -3.1160 33.3090 52.8950 oh 1 MOL21 0.0000 ****
2929 O865 -3.6340 30.2610 51.0930 oh 1 MOL21 0.0000 ****
2930 O866 -1.7600 29.7770 49.2910 oh 1 MOL21 0.0000 ****
2931 SI345 -2.2550 30.7800 50.4490 Si 1 MOL21 0.0000 ****
2932 SI346 0.0000 31.7880 52.2500 Si 1 MOL21 0.0000 ****
2933 SI347 -2.0000 33.2360 48.6470 Si 1 MOL21 0.0000 ****
2934 O867 1.1390 30.8530 52.8950 oh 1 MOL21 0.0000 ****
2935 O868 0.6210 32.7180 51.0930 oh 1 MOL21 0.0000 ****
2936 SI348 2.5940 29.6750 52.5170 Si 1 MOL21 0.0000 ****
2937 O869 2.6720 29.9990 50.6360 oh 1 MOL21 0.0000 ****
2938 C431 3.7190 30.3510 49.6510 c3 1 MOL21 0.0000 ****
2939 O870 2.5660 33.8230 48.8620 oh 1 MOL21 0.0000 ****
2940 C432 3.1460 33.2400 50.0920 c3 1 MOL21 0.0000 ****
2941 C433 4.0000 33.3290 52.0680 c3 1 MOL21 0.0000 ****
2942 C434 5.1650 32.8520 52.9560 c3 1 MOL21 0.0000 ****
2943 C435 6.2100 33.2390 51.8940 c3 1 MOL21 0.0000 ****
2944 N87 7.6360 32.9240 52.2770 n3 1 MOL21 0.0000 ****
2945 H1205 4.2610 33.4740 50.1340 ho 1 MOL21 0.0000 ****
2946 H1206 2.9950 32.1100 50.0850 ho 1 MOL21 0.0000 ****
2947 H1207 2.6290 33.6870 51.0050 ho 1 MOL21 0.0000 ****
2948 H1208 3.2290 30.7640 48.7080 ho 1 MOL21 0.0000 ****
2949 H1209 4.3230 34.3340 49.3890 ho 1 MOL21 0.0000 ****
2950 H1210 4.4100 31.1410 50.0970 ho 1 MOL21 0.0000 ****
2951 H1211 4.4760 33.7170 51.1080 ho 1 MOL21 0.0000 ****
2952 H1212 3.5380 32.3210 51.8050 ho 1 MOL21 0.0000 ****
2953 H1213 5.1330 31.7270 53.1370 ho 1 MOL21 0.0000 ****
2954 H1214 5.1670 33.4440 53.9310 ho 1 MOL21 0.0000 ****
2955 H1215 6.1260 34.3570 51.6900 ho 1 MOL21 0.0000 ****
2956 H1216 5.9940 32.6760 50.9260 ho 1 MOL21 0.0000 ****
2957 H1217 7.7070 31.8640 52.6000 ho 1 MOL21 0.0000 ****
2958 H1218 7.9500 33.5860 53.1110 ho 1 MOL21 0.0000 ****
2959 O871 -2.4950 37.1460 49.8040 oh 1 MOL21 0.0000 ****
2960 O872 -1.1390 35.7660 51.6060 oh 1 MOL21 0.0000 ****
2961 O873 -0.6210 37.6310 53.4080 oh 1 MOL21 0.0000 ****
2962 O874 -3.1160 38.2220 52.8950 oh 1 MOL21 0.0000 ****
2963 O875 -3.6340 35.1740 51.0930 oh 1 MOL21 0.0000 ****
2964 O876 -1.7600 34.6900 49.2910 oh 1 MOL21 0.0000 ****
2965 SI349 -2.2550 35.6930 50.4490 Si 1 MOL21 0.0000 ****
2966 SI350 0.0000 36.7010 52.2500 Si 1 MOL21 0.0000 ****
2967 SI351 -2.0000 38.1490 48.6470 Si 1 MOL21 0.0000 ****
2968 O877 1.1390 35.7660 52.8950 oh 1 MOL21 0.0000 ****
2969 O878 0.6210 37.6310 51.0930 oh 1 MOL21 0.0000 ****
2970 SI352 2.5940 34.5880 52.5170 Si 1 MOL21 0.0000 ****
2971 O879 2.6720 34.9120 50.6360 oh 1 MOL21 0.0000 ****
2972 C436 3.7190 35.2640 49.6510 c3 1 MOL21 0.0000 ****
2973 O880 2.5660 38.7360 48.8620 oh 1 MOL21 0.0000 ****
2974 C437 3.1460 38.1530 50.0920 c3 1 MOL21 0.0000 ****
2975 C438 4.0000 38.2420 52.0680 c3 1 MOL21 0.0000 ****
2976 C439 5.1650 37.7650 52.9560 c3 1 MOL21 0.0000 ****
2977 C440 6.2100 38.1520 51.8940 c3 1 MOL21 0.0000 ****
2978 N88 7.6360 37.8370 52.2770 n3 1 MOL21 0.0000 ****
2979 H1219 4.2610 38.3870 50.1340 ho 1 MOL21 0.0000 ****
2980 H1220 2.9950 37.0230 50.0850 ho 1 MOL21 0.0000 ****
2981 H1221 2.6290 38.6000 51.0050 ho 1 MOL21 0.0000 ****
2982 H1222 3.2290 35.6770 48.7080 ho 1 MOL21 0.0000 ****
2983 H1223 4.3230 39.2470 49.3890 ho 1 MOL21 0.0000 ****
2984 H1224 4.4100 36.0540 50.0970 ho 1 MOL21 0.0000 ****
2985 H1225 4.4760 38.6300 51.1080 ho 1 MOL21 0.0000 ****
2986 H1226 3.5380 37.2340 51.8050 ho 1 MOL21 0.0000 ****
2987 H1227 5.1330 36.6400 53.1370 ho 1 MOL21 0.0000 ****
2988 H1228 5.1670 38.3570 53.9310 ho 1 MOL21 0.0000 ****
2989 H1229 6.1260 39.2700 51.6900 ho 1 MOL21 0.0000 ****
2990 H1230 5.9940 37.5890 50.9260 ho 1 MOL21 0.0000 ****
2991 H1231 7.7070 36.7770 52.6000 ho 1 MOL21 0.0000 ****
2992 H1232 7.9500 38.4990 53.1110 ho 1 MOL21 0.0000 ****
2993 O881 -2.4950 42.0590 49.8040 oh 1 MOL21 0.0000 ****
2994 O882 -1.1390 40.6790 51.6060 oh 1 MOL21 0.0000 ****
2995 O883 -0.6210 42.5440 53.4080 oh 1 MOL21 0.0000 ****
2996 O884 -3.1160 43.1350 52.8950 oh 1 MOL21 0.0000 ****
2997 O885 -3.6340 40.0870 51.0930 oh 1 MOL21 0.0000 ****
2998 O886 -1.7600 39.6030 49.2910 oh 1 MOL21 0.0000 ****
2999 SI353 -2.2550 40.6060 50.4490 Si 1 MOL21 0.0000 ****
3000 SI354 0.0000 41.6140 52.2500 Si 1 MOL21 0.0000 ****
3001 SI355 -2.0000 43.0620 48.6470 Si 1 MOL21 0.0000 ****
3002 O887 1.1390 40.6790 52.8950 oh 1 MOL21 0.0000 ****
3003 O888 0.6210 42.5440 51.0930 oh 1 MOL21 0.0000 ****
3004 SI356 2.5940 39.5010 52.5170 Si 1 MOL21 0.0000 ****
3005 O889 2.6720 39.8250 50.6360 oh 1 MOL21 0.0000 ****
3006 C441 3.7190 40.1770 49.6510 c3 1 MOL21 0.0000 ****
3007 O890 2.5660 43.6490 48.8620 oh 1 MOL21 0.0000 ****
3008 C442 3.1460 43.0660 50.0920 c3 1 MOL21 0.0000 ****
3009 C443 4.0000 43.1550 52.0680 c3 1 MOL21 0.0000 ****
3010 C444 5.1650 42.6780 52.9560 c3 1 MOL21 0.0000 ****
3011 C445 6.2100 43.0650 51.8940 c3 1 MOL21 0.0000 ****
3012 N89 7.6360 42.7500 52.2770 n3 1 MOL21 0.0000 ****
3013 H1233 4.2610 43.3000 50.1340 ho 1 MOL21 0.0000 ****
3014 H1234 2.9950 41.9360 50.0850 ho 1 MOL21 0.0000 ****
3015 H1235 2.6290 43.5130 51.0050 ho 1 MOL21 0.0000 ****
3016 H1236 3.2290 40.5900 48.7080 ho 1 MOL21 0.0000 ****
3017 H1237 4.3230 44.1600 49.3890 ho 1 MOL21 0.0000 ****
3018 H1238 4.4100 40.9670 50.0970 ho 1 MOL21 0.0000 ****
3019 H1239 4.4760 43.5430 51.1080 ho 1 MOL21 0.0000 ****
3020 H1240 3.5380 42.1470 51.8050 ho 1 MOL21 0.0000 ****
3021 H1241 5.1330 41.5530 53.1370 ho 1 MOL21 0.0000 ****
3022 H1242 5.1670 43.2700 53.9310 ho 1 MOL21 0.0000 ****
3023 H1243 6.1260 44.1830 51.6900 ho 1 MOL21 0.0000 ****
3024 H1244 5.9940 42.5020 50.9260 ho 1 MOL21 0.0000 ****
3025 H1245 7.7070 41.6900 52.6000 ho 1 MOL21 0.0000 ****
3026 H1246 7.9500 43.4120 53.1110 ho 1 MOL21 0.0000 ****
3027 O891 -2.4950 46.9720 49.8040 oh 1 MOL21 0.0000 ****
3028 O892 -1.1390 45.5920 51.6060 oh 1 MOL21 0.0000 ****
3029 O893 -0.6210 47.4570 53.4080 oh 1 MOL21 0.0000 ****
3030 O894 -3.1160 48.0480 52.8950 oh 1 MOL21 0.0000 ****
3031 O895 -3.6340 45.0000 51.0930 oh 1 MOL21 0.0000 ****
3032 O896 -1.7600 44.5160 49.2910 oh 1 MOL21 0.0000 ****
3033 SI357 -2.2550 45.5190 50.4490 Si 1 MOL21 0.0000 ****
3034 SI358 0.0000 46.5270 52.2500 Si 1 MOL21 0.0000 ****
3035 SI359 -2.0000 47.9750 48.6470 Si 1 MOL21 0.0000 ****
3036 O897 1.1390 45.5920 52.8950 oh 1 MOL21 0.0000 ****
3037 O898 0.6210 47.4570 51.0930 oh 1 MOL21 0.0000 ****
3038 SI360 2.5940 44.4140 52.5170 Si 1 MOL21 0.0000 ****
3039 O899 2.6720 44.7380 50.6360 oh 1 MOL21 0.0000 ****
3040 C446 3.7190 45.0900 49.6510 c3 1 MOL21 0.0000 ****
3041 O900 2.5660 48.5620 48.8620 oh 1 MOL21 0.0000 ****
3042 C447 3.1460 47.9790 50.0920 c3 1 MOL21 0.0000 ****
3043 C448 4.0000 48.0680 52.0680 c3 1 MOL21 0.0000 ****
3044 C449 5.1650 47.5910 52.9560 c3 1 MOL21 0.0000 ****
3045 C450 6.2100 47.9780 51.8940 c3 1 MOL21 0.0000 ****
3046 N90 7.6360 47.6630 52.2770 n3 1 MOL21 0.0000 ****
3047 H1247 4.2610 48.2130 50.1340 ho 1 MOL21 0.0000 ****
3048 H1248 2.9950 46.8490 50.0850 ho 1 MOL21 0.0000 ****
3049 H1249 2.6290 48.4260 51.0050 ho 1 MOL21 0.0000 ****
3050 H1250 3.2290 45.5030 48.7080 ho 1 MOL21 0.0000 ****
3051 H1251 4.3230 49.0730 49.3890 ho 1 MOL21 0.0000 ****
3052 H1252 4.4100 45.8800 50.0970 ho 1 MOL21 0.0000 ****
3053 H1253 4.4760 48.4560 51.1080 ho 1 MOL21 0.0000 ****
3054 H1254 3.5380 47.0600 51.8050 ho 1 MOL21 0.0000 ****
3055 H1255 5.1330 46.4660 53.1370 ho 1 MOL21 0.0000 ****
3056 H1256 5.1670 48.1830 53.9310 ho 1 MOL21 0.0000 ****
3057 H1257 6.1260 49.0960 51.6900 ho 1 MOL21 0.0000 ****
3058 H1258 5.9940 47.4150 50.9260 ho 1 MOL21 0.0000 ****
3059 H1259 7.7070 46.6030 52.6000 ho 1 MOL21 0.0000 ****
3060 H1260 7.9500 48.3250 53.1110 ho 1 MOL21 0.0000 ****
3061 O901 -2.4950 2.7550 55.2090 oh 1 MOL21 0.0000 ****
3062 O902 -1.1390 1.3750 57.0110 oh 1 MOL21 0.0000 ****
3063 O903 -0.6210 3.2400 58.8130 oh 1 MOL21 0.0000 ****
3064 O904 -3.1160 3.8310 58.3000 oh 1 MOL21 0.0000 ****
3065 O905 -3.6340 0.7830 56.4980 oh 1 MOL21 0.0000 ****
3066 O906 -1.7600 0.2990 54.6960 oh 1 MOL21 0.0000 ****
3067 SI361 -2.2550 1.3020 55.8540 Si 1 MOL21 0.0000 ****
3068 SI362 0.0000 2.3100 57.6550 Si 1 MOL21 0.0000 ****
3069 SI363 -2.0000 3.7580 54.0520 Si 1 MOL21 0.0000 ****
3070 O907 1.1390 1.3750 58.3000 oh 1 MOL21 0.0000 ****
3071 O908 0.6210 3.2400 56.4980 oh 1 MOL21 0.0000 ****
3072 SI364 2.5940 0.1970 57.9220 Si 1 MOL21 0.0000 ****
3073 O909 2.6720 0.5210 56.0410 oh 1 MOL21 0.0000 ****
3074 C451 3.7190 0.8730 55.0560 c3 1 MOL21 0.0000 ****
3075 O910 2.5660 4.3450 54.2670 oh 1 MOL21 0.0000 ****
3076 C452 3.1460 3.7620 55.4970 c3 1 MOL21 0.0000 ****
3077 C453 4.0000 3.8510 57.4740 c3 1 MOL21 0.0000 ****
3078 C454 5.1650 3.3740 58.3610 c3 1 MOL21 0.0000 ****
3079 C455 6.2100 3.7610 57.2990 c3 1 MOL21 0.0000 ****
3080 N91 7.6360 3.4460 57.6820 n3 1 MOL21 0.0000 ****
3081 H1261 4.2610 3.9960 55.5400 ho 1 MOL21 0.0000 ****
3082 H1262 2.9950 2.6320 55.4900 ho 1 MOL21 0.0000 ****
3083 H1263 2.6290 4.2090 56.4100 ho 1 MOL21 0.0000 ****
3084 H1264 3.2290 1.2860 54.1130 ho 1 MOL21 0.0000 ****
3085 H1265 4.3230 4.8560 54.7950 ho 1 MOL21 0.0000 ****
3086 H1266 4.4100 1.6630 55.5020 ho 1 MOL21 0.0000 ****
3087 H1267 4.4760 4.2390 56.5130 ho 1 MOL21 0.0000 ****
3088 H1268 3.5380 2.8430 57.2100 ho 1 MOL21 0.0000 ****
3089 H1269 5.1330 2.2490 58.5430 ho 1 MOL21 0.0000 ****
3090 H1270 5.1670 3.9660 59.3360 ho 1 MOL21 0.0000 ****
3091 H1271 6.1260 4.8790 57.0960 ho 1 MOL21 0.0000 ****
3092 H1272 5.9940 3.1980 56.3310 ho 1 MOL21 0.0000 ****
3093 H1273 7.7070 2.3860 58.0050 ho 1 MOL21 0.0000 ****
3094 H1274 7.9500 4.1080 58.5160 ho 1 MOL21 0.0000 ****
3095 O911 -2.4950 7.6680 55.2090 oh 1 MOL21 0.0000 ****
3096 O912 -1.1390 6.2880 57.0110 oh 1 MOL21 0.0000 ****
3097 O913 -0.6210 8.1530 58.8130 oh 1 MOL21 0.0000 ****
3098 O914 -3.1160 8.7440 58.3000 oh 1 MOL21 0.0000 ****
3099 O915 -3.6340 5.6960 56.4980 oh 1 MOL21 0.0000 ****
3100 O916 -1.7600 5.2120 54.6960 oh 1 MOL21 0.0000 ****
3101 SI365 -2.2550 6.2150 55.8540 Si 1 MOL21 0.0000 ****
3102 SI366 0.0000 7.2230 57.6550 Si 1 MOL21 0.0000 ****
3103 SI367 -2.0000 8.6710 54.0520 Si 1 MOL21 0.0000 ****
3104 O917 1.1390 6.2880 58.3000 oh 1 MOL21 0.0000 ****
3105 O918 0.6210 8.1530 56.4980 oh 1 MOL21 0.0000 ****
3106 SI368 2.5940 5.1100 57.9220 Si 1 MOL21 0.0000 ****
3107 O919 2.6720 5.4340 56.0410 oh 1 MOL21 0.0000 ****
3108 C456 3.7190 5.7860 55.0560 c3 1 MOL21 0.0000 ****
3109 O920 2.5660 9.2580 54.2670 oh 1 MOL21 0.0000 ****
3110 C457 3.1460 8.6750 55.4970 c3 1 MOL21 0.0000 ****
3111 C458 4.0000 8.7640 57.4740 c3 1 MOL21 0.0000 ****
3112 C459 5.1650 8.2870 58.3610 c3 1 MOL21 0.0000 ****
3113 C460 6.2100 8.6740 57.2990 c3 1 MOL21 0.0000 ****
3114 N92 7.6360 8.3590 57.6820 n3 1 MOL21 0.0000 ****
3115 H1275 4.2610 8.9090 55.5400 ho 1 MOL21 0.0000 ****
3116 H1276 2.9950 7.5450 55.4900 ho 1 MOL21 0.0000 ****
3117 H1277 2.6290 9.1220 56.4100 ho 1 MOL21 0.0000 ****
3118 H1278 3.2290 6.1990 54.1130 ho 1 MOL21 0.0000 ****
3119 H1279 4.3230 9.7690 54.7950 ho 1 MOL21 0.0000 ****
3120 H1280 4.4100 6.5760 55.5020 ho 1 MOL21 0.0000 ****
3121 H1281 4.4760 9.1520 56.5130 ho 1 MOL21 0.0000 ****
3122 H1282 3.5380 7.7560 57.2100 ho 1 MOL21 0.0000 ****
3123 H1283 5.1330 7.1620 58.5430 ho 1 MOL21 0.0000 ****
3124 H1284 5.1670 8.8790 59.3360 ho 1 MOL21 0.0000 ****
3125 H1285 6.1260 9.7920 57.0960 ho 1 MOL21 0.0000 ****
3126 H1286 5.9940 8.1110 56.3310 ho 1 MOL21 0.0000 ****
3127 H1287 7.7070 7.2990 58.0050 ho 1 MOL21 0.0000 ****
3128 H1288 7.9500 9.0210 58.5160 ho 1 MOL21 0.0000 ****
3129 O921 -2.4950 12.5810 55.2090 oh 1 MOL21 0.0000 ****
3130 O922 -1.1390 11.2010 57.0110 oh 1 MOL21 0.0000 ****
3131 O923 -0.6210 13.0660 58.8130 oh 1 MOL21 0.0000 ****
3132 O924 -3.1160 13.6570 58.3000 oh 1 MOL21 0.0000 ****
3133 O925 -3.6340 10.6090 56.4980 oh 1 MOL21 0.0000 ****
3134 O926 -1.7600 10.1250 54.6960 oh 1 MOL21 0.0000 ****
3135 SI369 -2.2550 11.1280 55.8540 Si 1 MOL21 0.0000 ****
3136 SI370 0.0000 12.1360 57.6550 Si 1 MOL21 0.0000 ****
3137 SI371 -2.0000 13.5840 54.0520 Si 1 MOL21 0.0000 ****
3138 O927 1.1390 11.2010 58.3000 oh 1 MOL21 0.0000 ****
3139 O928 0.6210 13.0660 56.4980 oh 1 MOL21 0.0000 ****
3140 SI372 2.5940 10.0230 57.9220 Si 1 MOL21 0.0000 ****
3141 O929 2.6720 10.3470 56.0410 oh 1 MOL21 0.0000 ****
3142 C461 3.7190 10.6990 55.0560 c3 1 MOL21 0.0000 ****
3143 O930 2.5660 14.1710 54.2670 oh 1 MOL21 0.0000 ****
3144 C462 3.1460 13.5880 55.4970 c3 1 MOL21 0.0000 ****
3145 C463 4.0000 13.6770 57.4740 c3 1 MOL21 0.0000 ****
3146 C464 5.1650 13.2000 58.3610 c3 1 MOL21 0.0000 ****
3147 C465 6.2100 13.5870 57.2990 c3 1 MOL21 0.0000 ****
3148 N93 7.6360 13.2720 57.6820 n3 1 MOL21 0.0000 ****
3149 H1289 4.2610 13.8220 55.5400 ho 1 MOL21 0.0000 ****
3150 H1290 2.9950 12.4580 55.4900 ho 1 MOL21 0.0000 ****
3151 H1291 2.6290 14.0350 56.4100 ho 1 MOL21 0.0000 ****
3152 H1292 3.2290 11.1120 54.1130 ho 1 MOL21 0.0000 ****
3153 H1293 4.3230 14.6820 54.7950 ho 1 MOL21 0.0000 ****
3154 H1294 4.4100 11.4890 55.5020 ho 1 MOL21 0.0000 ****
3155 H1295 4.4760 14.0650 56.5130 ho 1 MOL21 0.0000 ****
3156 H1296 3.5380 12.6690 57.2100 ho 1 MOL21 0.0000 ****
3157 H1297 5.1330 12.0750 58.5430 ho 1 MOL21 0.0000 ****
3158 H1298 5.1670 13.7920 59.3360 ho 1 MOL21 0.0000 ****
3159 H1299 6.1260 14.7050 57.0960 ho 1 MOL21 0.0000 ****
3160 H1300 5.9940 13.0240 56.3310 ho 1 MOL21 0.0000 ****
3161 H1301 7.7070 12.2120 58.0050 ho 1 MOL21 0.0000 ****
3162 H1302 7.9500 13.9340 58.5160 ho 1 MOL21 0.0000 ****
3163 O931 -2.4950 17.4940 55.2090 oh 1 MOL21 0.0000 ****
3164 O932 -1.1390 16.1140 57.0110 oh 1 MOL21 0.0000 ****
3165 O933 -0.6210 17.9790 58.8130 oh 1 MOL21 0.0000 ****
3166 O934 -3.1160 18.5700 58.3000 oh 1 MOL21 0.0000 ****
3167 O935 -3.6340 15.5220 56.4980 oh 1 MOL21 0.0000 ****
3168 O936 -1.7600 15.0380 54.6960 oh 1 MOL21 0.0000 ****
3169 SI373 -2.2550 16.0410 55.8540 Si 1 MOL21 0.0000 ****
3170 SI374 0.0000 17.0490 57.6550 Si 1 MOL21 0.0000 ****
3171 SI375 -2.0000 18.4970 54.0520 Si 1 MOL21 0.0000 ****
3172 O937 1.1390 16.1140 58.3000 oh 1 MOL21 0.0000 ****
3173 O938 0.6210 17.9790 56.4980 oh 1 MOL21 0.0000 ****
3174 SI376 2.5940 14.9360 57.9220 Si 1 MOL21 0.0000 ****
3175 O939 2.6720 15.2600 56.0410 oh 1 MOL21 0.0000 ****
3176 C466 3.7190 15.6120 55.0560 c3 1 MOL21 0.0000 ****
3177 O940 2.5660 19.0840 54.2670 oh 1 MOL21 0.0000 ****
3178 C467 3.1460 18.5010 55.4970 c3 1 MOL21 0.0000 ****
3179 C468 4.0000 18.5900 57.4740 c3 1 MOL21 0.0000 ****
3180 C469 5.1650 18.1130 58.3610 c3 1 MOL21 0.0000 ****
3181 C470 6.2100 18.5000 57.2990 c3 1 MOL21 0.0000 ****
3182 N94 7.6360 18.1850 57.6820 n3 1 MOL21 0.0000 ****
3183 H1303 4.2610 18.7350 55.5400 ho 1 MOL21 0.0000 ****
3184 H1304 2.9950 17.3710 55.4900 ho 1 MOL21 0.0000 ****
3185 H1305 2.6290 18.9480 56.4100 ho 1 MOL21 0.0000 ****
3186 H1306 3.2290 16.0250 54.1130 ho 1 MOL21 0.0000 ****
3187 H1307 4.3230 19.5950 54.7950 ho 1 MOL21 0.0000 ****
3188 H1308 4.4100 16.4020 55.5020 ho 1 MOL21 0.0000 ****
3189 H1309 4.4760 18.9780 56.5130 ho 1 MOL21 0.0000 ****
3190 H1310 3.5380 17.5820 57.2100 ho 1 MOL21 0.0000 ****
3191 H1311 5.1330 16.9880 58.5430 ho 1 MOL21 0.0000 ****
3192 H1312 5.1670 18.7050 59.3360 ho 1 MOL21 0.0000 ****
3193 H1313 6.1260 19.6180 57.0960 ho 1 MOL21 0.0000 ****
3194 H1314 5.9940 17.9370 56.3310 ho 1 MOL21 0.0000 ****
3195 H1315 7.7070 17.1250 58.0050 ho 1 MOL21 0.0000 ****
3196 H1316 7.9500 18.8470 58.5160 ho 1 MOL21 0.0000 ****
3197 O941 -2.4950 22.4070 55.2090 oh 1 MOL21 0.0000 ****
3198 O942 -1.1390 21.0270 57.0110 oh 1 MOL21 0.0000 ****
3199 O943 -0.6210 22.8920 58.8130 oh 1 MOL21 0.0000 ****
3200 O944 -3.1160 23.4830 58.3000 oh 1 MOL21 0.0000 ****
3201 O945 -3.6340 20.4350 56.4980 oh 1 MOL21 0.0000 ****
3202 O946 -1.7600 19.9510 54.6960 oh 1 MOL21 0.0000 ****
3203 SI377 -2.2550 20.9540 55.8540 Si 1 MOL21 0.0000 ****
3204 SI378 0.0000 21.9620 57.6550 Si 1 MOL21 0.0000 ****
3205 SI379 -2.0000 23.4100 54.0520 Si 1 MOL21 0.0000 ****
3206 O947 1.1390 21.0270 58.3000 oh 1 MOL21 0.0000 ****
3207 O948 0.6210 22.8920 56.4980 oh 1 MOL21 0.0000 ****
3208 SI380 2.5940 19.8490 57.9220 Si 1 MOL21 0.0000 ****
3209 O949 2.6720 20.1730 56.0410 oh 1 MOL21 0.0000 ****
3210 C471 3.7190 20.5250 55.0560 c3 1 MOL21 0.0000 ****
3211 O950 2.5660 23.9970 54.2670 oh 1 MOL21 0.0000 ****
3212 C472 3.1460 23.4140 55.4970 c3 1 MOL21 0.0000 ****
3213 C473 4.0000 23.5030 57.4740 c3 1 MOL21 0.0000 ****
3214 C474 5.1650 23.0260 58.3610 c3 1 MOL21 0.0000 ****
3215 C475 6.2100 23.4130 57.2990 c3 1 MOL21 0.0000 ****
3216 N95 7.6360 23.0980 57.6820 n3 1 MOL21 0.0000 ****
3217 H1317 4.2610 23.6480 55.5400 ho 1 MOL21 0.0000 ****
3218 H1318 2.9950 22.2840 55.4900 ho 1 MOL21 0.0000 ****
3219 H1319 2.6290 23.8610 56.4100 ho 1 MOL21 0.0000 ****
3220 H1320 3.2290 20.9380 54.1130 ho 1 MOL21 0.0000 ****
3221 H1321 4.3230 24.5080 54.7950 ho 1 MOL21 0.0000 ****
3222 H1322 4.4100 21.3150 55.5020 ho 1 MOL21 0.0000 ****
3223 H1323 4.4760 23.8910 56.5130 ho 1 MOL21 0.0000 ****
3224 H1324 3.5380 22.4950 57.2100 ho 1 MOL21 0.0000 ****
3225 H1325 5.1330 21.9010 58.5430 ho 1 MOL21 0.0000 ****
3226 H1326 5.1670 23.6180 59.3360 ho 1 MOL21 0.0000 ****
3227 H1327 6.1260 24.5310 57.0960 ho 1 MOL21 0.0000 ****
3228 H1328 5.9940 22.8500 56.3310 ho 1 MOL21 0.0000 ****
3229 H1329 7.7070 22.0380 58.0050 ho 1 MOL21 0.0000 ****
3230 H1330 7.9500 23.7600 58.5160 ho 1 MOL21 0.0000 ****
3231 O951 -2.4950 27.3200 55.2090 oh 1 MOL21 0.0000 ****
3232 O952 -1.1390 25.9400 57.0110 oh 1 MOL21 0.0000 ****
3233 O953 -0.6210 27.8050 58.8130 oh 1 MOL21 0.0000 ****
3234 O954 -3.1160 28.3960 58.3000 oh 1 MOL21 0.0000 ****
3235 O955 -3.6340 25.3480 56.4980 oh 1 MOL21 0.0000 ****
3236 O956 -1.7600 24.8640 54.6960 oh 1 MOL21 0.0000 ****
3237 SI381 -2.2550 25.8670 55.8540 Si 1 MOL21 0.0000 ****
3238 SI382 0.0000 26.8750 57.6550 Si 1 MOL21 0.0000 ****
3239 SI383 -2.0000 28.3230 54.0520 Si 1 MOL21 0.0000 ****
3240 O957 1.1390 25.9400 58.3000 oh 1 MOL21 0.0000 ****
3241 O958 0.6210 27.8050 56.4980 oh 1 MOL21 0.0000 ****
3242 SI384 2.5940 24.7620 57.9220 Si 1 MOL21 0.0000 ****
3243 O959 2.6720 25.0860 56.0410 oh 1 MOL21 0.0000 ****
3244 C476 3.7190 25.4380 55.0560 c3 1 MOL21 0.0000 ****
3245 O960 2.5660 28.9100 54.2670 oh 1 MOL21 0.0000 ****
3246 C477 3.1460 28.3270 55.4970 c3 1 MOL21 0.0000 ****
3247 C478 4.0000 28.4160 57.4740 c3 1 MOL21 0.0000 ****
3248 C479 5.1650 27.9390 58.3610 c3 1 MOL21 0.0000 ****
3249 C480 6.2100 28.3260 57.2990 c3 1 MOL21 0.0000 ****
3250 N96 7.6360 28.0110 57.6820 n3 1 MOL21 0.0000 ****
3251 H1331 4.2610 28.5610 55.5400 ho 1 MOL21 0.0000 ****
3252 H1332 2.9950 27.1970 55.4900 ho 1 MOL21 0.0000 ****
3253 H1333 2.6290 28.7740 56.4100 ho 1 MOL21 0.0000 ****
3254 H1334 3.2290 25.8510 54.1130 ho 1 MOL21 0.0000 ****
3255 H1335 4.3230 29.4210 54.7950 ho 1 MOL21 0.0000 ****
3256 H1336 4.4100 26.2280 55.5020 ho 1 MOL21 0.0000 ****
3257 H1337 4.4760 28.8040 56.5130 ho 1 MOL21 0.0000 ****
3258 H1338 3.5380 27.4080 57.2100 ho 1 MOL21 0.0000 ****
3259 H1339 5.1330 26.8140 58.5430 ho 1 MOL21 0.0000 ****
3260 H1340 5.1670 28.5310 59.3360 ho 1 MOL21 0.0000 ****
3261 H1341 6.1260 29.4440 57.0960 ho 1 MOL21 0.0000 ****
3262 H1342 5.9940 27.7630 56.3310 ho 1 MOL21 0.0000 ****
3263 H1343 7.7070 26.9510 58.0050 ho 1 MOL21 0.0000 ****
3264 H1344 7.9500 28.6730 58.5160 ho 1 MOL21 0.0000 ****
3265 O961 -2.4950 32.2330 55.2090 oh 1 MOL21 0.0000 ****
3266 O962 -1.1390 30.8530 57.0110 oh 1 MOL21 0.0000 ****
3267 O963 -0.6210 32.7180 58.8130 oh 1 MOL21 0.0000 ****
3268 O964 -3.1160 33.3090 58.3000 oh 1 MOL21 0.0000 ****
3269 O965 -3.6340 30.2610 56.4980 oh 1 MOL21 0.0000 ****
3270 O966 -1.7600 29.7770 54.6960 oh 1 MOL21 0.0000 ****
3271 SI385 -2.2550 30.7800 55.8540 Si 1 MOL21 0.0000 ****
3272 SI386 0.0000 31.7880 57.6550 Si 1 MOL21 0.0000 ****
3273 SI387 -2.0000 33.2360 54.0520 Si 1 MOL21 0.0000 ****
3274 O967 1.1390 30.8530 58.3000 oh 1 MOL21 0.0000 ****
3275 O968 0.6210 32.7180 56.4980 oh 1 MOL21 0.0000 ****
3276 SI388 2.5940 29.6750 57.9220 Si 1 MOL21 0.0000 ****
3277 O969 2.6720 29.9990 56.0410 oh 1 MOL21 0.0000 ****
3278 C481 3.7190 30.3510 55.0560 c3 1 MOL21 0.0000 ****
3279 O970 2.5660 33.8230 54.2670 oh 1 MOL21 0.0000 ****
3280 C482 3.1460 33.2400 55.4970 c3 1 MOL21 0.0000 ****
3281 C483 4.0000 33.3290 57.4740 c3 1 MOL21 0.0000 ****
3282 C484 5.1650 32.8520 58.3610 c3 1 MOL21 0.0000 ****
3283 C485 6.2100 33.2390 57.2990 c3 1 MOL21 0.0000 ****
3284 N97 7.6360 32.9240 57.6820 n3 1 MOL21 0.0000 ****
3285 H1345 4.2610 33.4740 55.5400 ho 1 MOL21 0.0000 ****
3286 H1346 2.9950 32.1100 55.4900 ho 1 MOL21 0.0000 ****
3287 H1347 2.6290 33.6870 56.4100 ho 1 MOL21 0.0000 ****
3288 H1348 3.2290 30.7640 54.1130 ho 1 MOL21 0.0000 ****
3289 H1349 4.3230 34.3340 54.7950 ho 1 MOL21 0.0000 ****
3290 H1350 4.4100 31.1410 55.5020 ho 1 MOL21 0.0000 ****
3291 H1351 4.4760 33.7170 56.5130 ho 1 MOL21 0.0000 ****
3292 H1352 3.5380 32.3210 57.2100 ho 1 MOL21 0.0000 ****
3293 H1353 5.1330 31.7270 58.5430 ho 1 MOL21 0.0000 ****
3294 H1354 5.1670 33.4440 59.3360 ho 1 MOL21 0.0000 ****
3295 H1355 6.1260 34.3570 57.0960 ho 1 MOL21 0.0000 ****
3296 H1356 5.9940 32.6760 56.3310 ho 1 MOL21 0.0000 ****
3297 H1357 7.7070 31.8640 58.0050 ho 1 MOL21 0.0000 ****
3298 H1358 7.9500 33.5860 58.5160 ho 1 MOL21 0.0000 ****
3299 O971 -2.4950 37.1460 55.2090 oh 1 MOL21 0.0000 ****
3300 O972 -1.1390 35.7660 57.0110 oh 1 MOL21 0.0000 ****
3301 O973 -0.6210 37.6310 58.8130 oh 1 MOL21 0.0000 ****
3302 O974 -3.1160 38.2220 58.3000 oh 1 MOL21 0.0000 ****
3303 O975 -3.6340 35.1740 56.4980 oh 1 MOL21 0.0000 ****
3304 O976 -1.7600 34.6900 54.6960 oh 1 MOL21 0.0000 ****
3305 SI389 -2.2550 35.6930 55.8540 Si 1 MOL21 0.0000 ****
3306 SI390 0.0000 36.7010 57.6550 Si 1 MOL21 0.0000 ****
3307 SI391 -2.0000 38.1490 54.0520 Si 1 MOL21 0.0000 ****
3308 O977 1.1390 35.7660 58.3000 oh 1 MOL21 0.0000 ****
3309 O978 0.6210 37.6310 56.4980 oh 1 MOL21 0.0000 ****
3310 SI392 2.5940 34.5880 57.9220 Si 1 MOL21 0.0000 ****
3311 O979 2.6720 34.9120 56.0410 oh 1 MOL21 0.0000 ****
3312 C486 3.7190 35.2640 55.0560 c3 1 MOL21 0.0000 ****
3313 O980 2.5660 38.7360 54.2670 oh 1 MOL21 0.0000 ****
3314 C487 3.1460 38.1530 55.4970 c3 1 MOL21 0.0000 ****
3315 C488 4.0000 38.2420 57.4740 c3 1 MOL21 0.0000 ****
3316 C489 5.1650 37.7650 58.3610 c3 1 MOL21 0.0000 ****
3317 C490 6.2100 38.1520 57.2990 c3 1 MOL21 0.0000 ****
3318 N98 7.6360 37.8370 57.6820 n3 1 MOL21 0.0000 ****
3319 H1359 4.2610 38.3870 55.5400 ho 1 MOL21 0.0000 ****
3320 H1360 2.9950 37.0230 55.4900 ho 1 MOL21 0.0000 ****
3321 H1361 2.6290 38.6000 56.4100 ho 1 MOL21 0.0000 ****
3322 H1362 3.2290 35.6770 54.1130 ho 1 MOL21 0.0000 ****
3323 H1363 4.3230 39.2470 54.7950 ho 1 MOL21 0.0000 ****
3324 H1364 4.4100 36.0540 55.5020 ho 1 MOL21 0.0000 ****
3325 H1365 4.4760 38.6300 56.5130 ho 1 MOL21 0.0000 ****
3326 H1366 3.5380 37.2340 57.2100 ho 1 MOL21 0.0000 ****
3327 H1367 5.1330 36.6400 58.5430 ho 1 MOL21 0.0000 ****
3328 H1368 5.1670 38.3570 59.3360 ho 1 MOL21 0.0000 ****
3329 H1369 6.1260 39.2700 57.0960 ho 1 MOL21 0.0000 ****
3330 H1370 5.9940 37.5890 56.3310 ho 1 MOL21 0.0000 ****
3331 H1371 7.7070 36.7770 58.0050 ho 1 MOL21 0.0000 ****
3332 H1372 7.9500 38.4990 58.5160 ho 1 MOL21 0.0000 ****
3333 O981 -2.4950 42.0590 55.2090 oh 1 MOL21 0.0000 ****
3334 O982 -1.1390 40.6790 57.0110 oh 1 MOL21 0.0000 ****
3335 O983 -0.6210 42.5440 58.8130 oh 1 MOL21 0.0000 ****
3336 O984 -3.1160 43.1350 58.3000 oh 1 MOL21 0.0000 ****
3337 O985 -3.6340 40.0870 56.4980 oh 1 MOL21 0.0000 ****
3338 O986 -1.7600 39.6030 54.6960 oh 1 MOL21 0.0000 ****
3339 SI393 -2.2550 40.6060 55.8540 Si 1 MOL21 0.0000 ****
3340 SI394 0.0000 41.6140 57.6550 Si 1 MOL21 0.0000 ****
3341 SI395 -2.0000 43.0620 54.0520 Si 1 MOL21 0.0000 ****
3342 O987 1.1390 40.6790 58.3000 oh 1 MOL21 0.0000 ****
3343 O988 0.6210 42.5440 56.4980 oh 1 MOL21 0.0000 ****
3344 SI396 2.5940 39.5010 57.9220 Si 1 MOL21 0.0000 ****
3345 O989 2.6720 39.8250 56.0410 oh 1 MOL21 0.0000 ****
3346 C491 3.7190 40.1770 55.0560 c3 1 MOL21 0.0000 ****
3347 O990 2.5660 43.6490 54.2670 oh 1 MOL21 0.0000 ****
3348 C492 3.1460 43.0660 55.4970 c3 1 MOL21 0.0000 ****
3349 C493 4.0000 43.1550 57.4740 c3 1 MOL21 0.0000 ****
3350 C494 5.1650 42.6780 58.3610 c3 1 MOL21 0.0000 ****
3351 C495 6.2100 43.0650 57.2990 c3 1 MOL21 0.0000 ****
3352 N99 7.6360 42.7500 57.6820 n3 1 MOL21 0.0000 ****
3353 H1373 4.2610 43.3000 55.5400 ho 1 MOL21 0.0000 ****
3354 H1374 2.9950 41.9360 55.4900 ho 1 MOL21 0.0000 ****
3355 H1375 2.6290 43.5130 56.4100 ho 1 MOL21 0.0000 ****
3356 H1376 3.2290 40.5900 54.1130 ho 1 MOL21 0.0000 ****
3357 H1377 4.3230 44.1600 54.7950 ho 1 MOL21 0.0000 ****
3358 H1378 4.4100 40.9670 55.5020 ho 1 MOL21 0.0000 ****
3359 H1379 4.4760 43.5430 56.5130 ho 1 MOL21 0.0000 ****
3360 H1380 3.5380 42.1470 57.2100 ho 1 MOL21 0.0000 ****
3361 H1381 5.1330 41.5530 58.5430 ho 1 MOL21 0.0000 ****
3362 H1382 5.1670 43.2700 59.3360 ho 1 MOL21 0.0000 ****
3363 H1383 6.1260 44.1830 57.0960 ho 1 MOL21 0.0000 ****
3364 H1384 5.9940 42.5020 56.3310 ho 1 MOL21 0.0000 ****
3365 H1385 7.7070 41.6900 58.0050 ho 1 MOL21 0.0000 ****
3366 H1386 7.9500 43.4120 58.5160 ho 1 MOL21 0.0000 ****
3367 O991 -2.4950 46.9720 55.2090 oh 1 MOL21 0.0000 ****
3368 O992 -1.1390 45.5920 57.0110 oh 1 MOL21 0.0000 ****
3369 O993 -0.6210 47.4570 58.8130 oh 1 MOL21 0.0000 ****
3370 O994 -3.1160 48.0480 58.3000 oh 1 MOL21 0.0000 ****
3371 O995 -3.6340 45.0000 56.4980 oh 1 MOL21 0.0000 ****
3372 O996 -1.7600 44.5160 54.6960 oh 1 MOL21 0.0000 ****
3373 SI397 -2.2550 45.5190 55.8540 Si 1 MOL21 0.0000 ****
3374 SI398 0.0000 46.5270 57.6550 Si 1 MOL21 0.0000 ****
3375 SI399 -2.0000 47.9750 54.0520 Si 1 MOL21 0.0000 ****
3376 O997 1.1390 45.5920 58.3000 oh 1 MOL21 0.0000 ****
3377 O998 0.6210 47.4570 56.4980 oh 1 MOL21 0.0000 ****
3378 SI400 2.5940 44.4140 57.9220 Si 1 MOL21 0.0000 ****
3379 O999 2.6720 44.7380 56.0410 oh 1 MOL21 0.0000 ****
3380 C496 3.7190 45.0900 55.0560 c3 1 MOL21 0.0000 ****
3381 O1000 2.5660 48.5620 54.2670 oh 1 MOL21 0.0000 ****
3382 C497 3.1460 47.9790 55.4970 c3 1 MOL21 0.0000 ****
3383 C498 4.0000 48.0680 57.4740 c3 1 MOL21 0.0000 ****
3384 C499 5.1650 47.5910 58.3610 c3 1 MOL21 0.0000 ****
3385 C500 6.2100 47.9780 57.2990 c3 1 MOL21 0.0000 ****
3386 N100 7.6360 47.6630 57.6820 n3 1 MOL21 0.0000 ****
3387 H1387 4.2610 48.2130 55.5400 ho 1 MOL21 0.0000 ****
3388 H1388 2.9950 46.8490 55.4900 ho 1 MOL21 0.0000 ****
3389 H1389 2.6290 48.4260 56.4100 ho 1 MOL21 0.0000 ****
3390 H1390 3.2290 45.5030 54.1130 ho 1 MOL21 0.0000 ****
3391 H1391 4.3230 49.0730 54.7950 ho 1 MOL21 0.0000 ****
3392 H1392 4.4100 45.8800 55.5020 ho 1 MOL21 0.0000 ****
3393 H1393 4.4760 48.4560 56.5130 ho 1 MOL21 0.0000 ****
3394 H1394 3.5380 47.0600 57.2100 ho 1 MOL21 0.0000 ****
3395 H1395 5.1330 46.4660 58.5430 ho 1 MOL21 0.0000 ****
3396 H1396 5.1670 48.1830 59.3360 ho 1 MOL21 0.0000 ****
3397 H1397 6.1260 49.0960 57.0960 ho 1 MOL21 0.0000 ****
3398 H1398 5.9940 47.4150 56.3310 ho 1 MOL21 0.0000 ****
3399 H1399 7.7070 46.6030 58.0050 ho 1 MOL21 0.0000 ****
3400 H1400 7.9500 48.3250 58.5160 ho 1 MOL21 0.0000 ****
@<TRIPOS>BOND
1 1 7 1
2 1 9 1
3 2 7 1
4 2 8 1
5 3 8 1
6 3 349 1
7 4 349 1
8 5 7 1
9 6 7 1
10 8 10 1
11 8 11 1
12 9 40 1
13 10 12 1
14 12 13 1
15 13 14 1
16 14 24 1
17 14 26 1
18 15 16 1
19 16 21 1
20 16 22 1
21 16 23 1
22 17 18 1
23 17 27 1
24 17 28 1
25 17 46 1
26 18 19 1
27 18 29 1
28 18 30 1
29 19 20 1
30 19 31 1
31 19 32 1
32 20 33 1
33 20 34 1
34 25 48 1
35 35 41 1
36 35 43 1
37 36 41 1
38 36 42 1
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40 37 383 1
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44 42 44 1
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46 43 74 1
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51 48 58 1
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55 50 56 1
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60 51 80 1
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64 53 54 1
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69 59 82 1
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73 70 76 1
74 71 76 1
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2646 2596 2905 1
2647 2597 2598 1
2648 2598 2608 1
2649 2598 2610 1
2650 2599 2600 1
2651 2600 2605 1
2652 2600 2606 1
2653 2600 2607 1
2654 2601 2602 1
2655 2601 2611 1
2656 2601 2612 1
2657 2601 2630 1
2658 2602 2603 1
2659 2602 2613 1
2660 2602 2614 1
2661 2603 2604 1
2662 2603 2615 1
2663 2603 2616 1
2664 2604 2617 1
2665 2604 2618 1
2666 2609 2632 1
2667 2619 2625 1
2668 2619 2627 1
2669 2620 2625 1
2670 2620 2626 1
2671 2621 2626 1
2672 2621 2967 1
2673 2622 2967 1
2674 2623 2625 1
2675 2624 2625 1
2676 2626 2628 1
2677 2626 2629 1
2678 2627 2658 1
2679 2628 2630 1
2680 2630 2631 1
2681 2630 2939 1
2682 2631 2632 1
2683 2632 2642 1
2684 2632 2644 1
2685 2633 2634 1
2686 2634 2639 1
2687 2634 2640 1
2688 2634 2641 1
2689 2635 2636 1
2690 2635 2645 1
2691 2635 2646 1
2692 2635 2664 1
2693 2636 2637 1
2694 2636 2647 1
2695 2636 2648 1
2696 2637 2638 1
2697 2637 2649 1
2698 2637 2650 1
2699 2638 2651 1
2700 2638 2652 1
2701 2643 2666 1
2702 2653 2659 1
2703 2653 2661 1
2704 2654 2659 1
2705 2654 2660 1
2706 2655 2660 1
2707 2655 3001 1
2708 2656 3001 1
2709 2657 2659 1
2710 2658 2659 1
2711 2660 2662 1
2712 2660 2663 1
2713 2661 2692 1
2714 2662 2664 1
2715 2664 2665 1
2716 2664 2973 1
2717 2665 2666 1
2718 2666 2676 1
2719 2666 2678 1
2720 2667 2668 1
2721 2668 2673 1
2722 2668 2674 1
2723 2668 2675 1
2724 2669 2670 1
2725 2669 2679 1
2726 2669 2680 1
2727 2669 2698 1
2728 2670 2671 1
2729 2670 2681 1
2730 2670 2682 1
2731 2671 2672 1
2732 2671 2683 1
2733 2671 2684 1
2734 2672 2685 1
2735 2672 2686 1
2736 2677 2700 1
2737 2687 2693 1
2738 2687 2695 1
2739 2688 2693 1
2740 2688 2694 1
2741 2689 2694 1
2742 2689 3035 1
2743 2690 3035 1
2744 2691 2693 1
2745 2692 2693 1
2746 2694 2696 1
2747 2694 2697 1
2748 2696 2698 1
2749 2698 2699 1
2750 2698 3007 1
2751 2699 2700 1
2752 2700 2710 1
2753 2700 2712 1
2754 2701 2702 1
2755 2702 2707 1
2756 2702 2708 1
2757 2702 2709 1
2758 2703 2704 1
2759 2703 2713 1
2760 2703 2714 1
2761 2704 2705 1
2762 2704 2715 1
2763 2704 2716 1
2764 2705 2706 1
2765 2705 2717 1
2766 2705 2718 1
2767 2706 2719 1
2768 2706 2720 1
2769 2721 2727 1
2770 2721 2729 1
2771 2722 2727 1
2772 2722 2728 1
2773 2723 2728 1
2774 2723 3069 1
2775 2724 3069 1
2776 2725 2727 1
2777 2726 2727 1
2778 2728 2730 1
2779 2728 2731 1
2780 2729 2760 1
2781 2730 2732 1
2782 2732 2733 1
2783 2733 2734 1
2784 2734 2744 1
2785 2734 2746 1
2786 2735 2736 1
2787 2736 2741 1
2788 2736 2742 1
2789 2736 2743 1
2790 2737 2738 1
2791 2737 2747 1
2792 2737 2748 1
2793 2737 2766 1
2794 2738 2739 1
2795 2738 2749 1
2796 2738 2750 1
2797 2739 2740 1
2798 2739 2751 1
2799 2739 2752 1
2800 2740 2753 1
2801 2740 2754 1
2802 2745 2768 1
2803 2755 2761 1
2804 2755 2763 1
2805 2756 2761 1
2806 2756 2762 1
2807 2757 2762 1
2808 2757 3103 1
2809 2758 3103 1
2810 2759 2761 1
2811 2760 2761 1
2812 2762 2764 1
2813 2762 2765 1
2814 2763 2794 1
2815 2764 2766 1
2816 2766 2767 1
2817 2766 3075 1
2818 2767 2768 1
2819 2768 2778 1
2820 2768 2780 1
2821 2769 2770 1
2822 2770 2775 1
2823 2770 2776 1
2824 2770 2777 1
2825 2771 2772 1
2826 2771 2781 1
2827 2771 2782 1
2828 2771 2800 1
2829 2772 2773 1
2830 2772 2783 1
2831 2772 2784 1
2832 2773 2774 1
2833 2773 2785 1
2834 2773 2786 1
2835 2774 2787 1
2836 2774 2788 1
2837 2779 2802 1
2838 2789 2795 1
2839 2789 2797 1
2840 2790 2795 1
2841 2790 2796 1
2842 2791 2796 1
2843 2791 3137 1
2844 2792 3137 1
2845 2793 2795 1
2846 2794 2795 1
2847 2796 2798 1
2848 2796 2799 1
2849 2797 2828 1
2850 2798 2800 1
2851 2800 2801 1
2852 2800 3109 1
2853 2801 2802 1
2854 2802 2812 1
2855 2802 2814 1
2856 2803 2804 1
2857 2804 2809 1
2858 2804 2810 1
2859 2804 2811 1
2860 2805 2806 1
2861 2805 2815 1
2862 2805 2816 1
2863 2805 2834 1
2864 2806 2807 1
2865 2806 2817 1
2866 2806 2818 1
2867 2807 2808 1
2868 2807 2819 1
2869 2807 2820 1
2870 2808 2821 1
2871 2808 2822 1
2872 2813 2836 1
2873 2823 2829 1
2874 2823 2831 1
2875 2824 2829 1
2876 2824 2830 1
2877 2825 2830 1
2878 2825 3171 1
2879 2826 3171 1
2880 2827 2829 1
2881 2828 2829 1
2882 2830 2832 1
2883 2830 2833 1
2884 2831 2862 1
2885 2832 2834 1
2886 2834 2835 1
2887 2834 3143 1
2888 2835 2836 1
2889 2836 2846 1
2890 2836 2848 1
2891 2837 2838 1
2892 2838 2843 1
2893 2838 2844 1
2894 2838 2845 1
2895 2839 2840 1
2896 2839 2849 1
2897 2839 2850 1
2898 2839 2868 1
2899 2840 2841 1
2900 2840 2851 1
2901 2840 2852 1
2902 2841 2842 1
2903 2841 2853 1
2904 2841 2854 1
2905 2842 2855 1
2906 2842 2856 1
2907 2847 2870 1
2908 2857 2863 1
2909 2857 2865 1
2910 2858 2863 1
2911 2858 2864 1
2912 2859 2864 1
2913 2859 3205 1
2914 2860 3205 1
2915 2861 2863 1
2916 2862 2863 1
2917 2864 2866 1
2918 2864 2867 1
2919 2865 2896 1
2920 2866 2868 1
2921 2868 2869 1
2922 2868 3177 1
2923 2869 2870 1
2924 2870 2880 1
2925 2870 2882 1
2926 2871 2872 1
2927 2872 2877 1
2928 2872 2878 1
2929 2872 2879 1
2930 2873 2874 1
2931 2873 2883 1
2932 2873 2884 1
2933 2873 2902 1
2934 2874 2875 1
2935 2874 2885 1
2936 2874 2886 1
2937 2875 2876 1
2938 2875 2887 1
2939 2875 2888 1
2940 2876 2889 1
2941 2876 2890 1
2942 2881 2904 1
2943 2891 2897 1
2944 2891 2899 1
2945 2892 2897 1
2946 2892 2898 1
2947 2893 2898 1
2948 2893 3239 1
2949 2894 3239 1
2950 2895 2897 1
2951 2896 2897 1
2952 2898 2900 1
2953 2898 2901 1
2954 2899 2930 1
2955 2900 2902 1
2956 2902 2903 1
2957 2902 3211 1
2958 2903 2904 1
2959 2904 2914 1
2960 2904 2916 1
2961 2905 2906 1
2962 2906 2911 1
2963 2906 2912 1
2964 2906 2913 1
2965 2907 2908 1
2966 2907 2917 1
2967 2907 2918 1
2968 2907 2936 1
2969 2908 2909 1
2970 2908 2919 1
2971 2908 2920 1
2972 2909 2910 1
2973 2909 2921 1
2974 2909 2922 1
2975 2910 2923 1
2976 2910 2924 1
2977 2915 2938 1
2978 2925 2931 1
2979 2925 2933 1
2980 2926 2931 1
2981 2926 2932 1
2982 2927 2932 1
2983 2927 3273 1
2984 2928 3273 1
2985 2929 2931 1
2986 2930 2931 1
2987 2932 2934 1
2988 2932 2935 1
2989 2933 2964 1
2990 2934 2936 1
2991 2936 2937 1
2992 2936 3245 1
2993 2937 2938 1
2994 2938 2948 1
2995 2938 2950 1
2996 2939 2940 1
2997 2940 2945 1
2998 2940 2946 1
2999 2940 2947 1
3000 2941 2942 1
3001 2941 2951 1
3002 2941 2952 1
3003 2941 2970 1
3004 2942 2943 1
3005 2942 2953 1
3006 2942 2954 1
3007 2943 2944 1
3008 2943 2955 1
3009 2943 2956 1
3010 2944 2957 1
3011 2944 2958 1
3012 2949 2972 1
3013 2959 2965 1
3014 2959 2967 1
3015 2960 2965 1
3016 2960 2966 1
3017 2961 2966 1
3018 2961 3307 1
3019 2962 3307 1
3020 2963 2965 1
3021 2964 2965 1
3022 2966 2968 1
3023 2966 2969 1
3024 2967 2998 1
3025 2968 2970 1
3026 2970 2971 1
3027 2970 3279 1
3028 2971 2972 1
3029 2972 2982 1
3030 2972 2984 1
3031 2973 2974 1
3032 2974 2979 1
3033 2974 2980 1
3034 2974 2981 1
3035 2975 2976 1
3036 2975 2985 1
3037 2975 2986 1
3038 2975 3004 1
3039 2976 2977 1
3040 2976 2987 1
3041 2976 2988 1
3042 2977 2978 1
3043 2977 2989 1
3044 2977 2990 1
3045 2978 2991 1
3046 2978 2992 1
3047 2983 3006 1
3048 2993 2999 1
3049 2993 3001 1
3050 2994 2999 1
3051 2994 3000 1
3052 2995 3000 1
3053 2995 3341 1
3054 2996 3341 1
3055 2997 2999 1
3056 2998 2999 1
3057 3000 3002 1
3058 3000 3003 1
3059 3001 3032 1
3060 3002 3004 1
3061 3004 3005 1
3062 3004 3313 1
3063 3005 3006 1
3064 3006 3016 1
3065 3006 3018 1
3066 3007 3008 1
3067 3008 3013 1
3068 3008 3014 1
3069 3008 3015 1
3070 3009 3010 1
3071 3009 3019 1
3072 3009 3020 1
3073 3009 3038 1
3074 3010 3011 1
3075 3010 3021 1
3076 3010 3022 1
3077 3011 3012 1
3078 3011 3023 1
3079 3011 3024 1
3080 3012 3025 1
3081 3012 3026 1
3082 3017 3040 1
3083 3027 3033 1
3084 3027 3035 1
3085 3028 3033 1
3086 3028 3034 1
3087 3029 3034 1
3088 3029 3375 1
3089 3030 3375 1
3090 3031 3033 1
3091 3032 3033 1
3092 3034 3036 1
3093 3034 3037 1
3094 3036 3038 1
3095 3038 3039 1
3096 3038 3347 1
3097 3039 3040 1
3098 3040 3050 1
3099 3040 3052 1
3100 3041 3042 1
3101 3042 3047 1
3102 3042 3048 1
3103 3042 3049 1
3104 3043 3044 1
3105 3043 3053 1
3106 3043 3054 1
3107 3044 3045 1
3108 3044 3055 1
3109 3044 3056 1
3110 3045 3046 1
3111 3045 3057 1
3112 3045 3058 1
3113 3046 3059 1
3114 3046 3060 1
3115 3061 3067 1
3116 3061 3069 1
3117 3062 3067 1
3118 3062 3068 1
3119 3063 3068 1
3120 3065 3067 1
3121 3066 3067 1
3122 3068 3070 1
3123 3068 3071 1
3124 3069 3100 1
3125 3070 3072 1
3126 3072 3073 1
3127 3073 3074 1
3128 3074 3084 1
3129 3074 3086 1
3130 3075 3076 1
3131 3076 3081 1
3132 3076 3082 1
3133 3076 3083 1
3134 3077 3078 1
3135 3077 3087 1
3136 3077 3088 1
3137 3077 3106 1
3138 3078 3079 1
3139 3078 3089 1
3140 3078 3090 1
3141 3079 3080 1
3142 3079 3091 1
3143 3079 3092 1
3144 3080 3093 1
3145 3080 3094 1
3146 3085 3108 1
3147 3095 3101 1
3148 3095 3103 1
3149 3096 3101 1
3150 3096 3102 1
3151 3097 3102 1
3152 3099 3101 1
3153 3100 3101 1
3154 3102 3104 1
3155 3102 3105 1
3156 3103 3134 1
3157 3104 3106 1
3158 3106 3107 1
3159 3107 3108 1
3160 3108 3118 1
3161 3108 3120 1
3162 3109 3110 1
3163 3110 3115 1
3164 3110 3116 1
3165 3110 3117 1
3166 3111 3112 1
3167 3111 3121 1
3168 3111 3122 1
3169 3111 3140 1
3170 3112 3113 1
3171 3112 3123 1
3172 3112 3124 1
3173 3113 3114 1
3174 3113 3125 1
3175 3113 3126 1
3176 3114 3127 1
3177 3114 3128 1
3178 3119 3142 1
3179 3129 3135 1
3180 3129 3137 1
3181 3130 3135 1
3182 3130 3136 1
3183 3131 3136 1
3184 3133 3135 1
3185 3134 3135 1
3186 3136 3138 1
3187 3136 3139 1
3188 3137 3168 1
3189 3138 3140 1
3190 3140 3141 1
3191 3141 3142 1
3192 3142 3152 1
3193 3142 3154 1
3194 3143 3144 1
3195 3144 3149 1
3196 3144 3150 1
3197 3144 3151 1
3198 3145 3146 1
3199 3145 3155 1
3200 3145 3156 1
3201 3145 3174 1
3202 3146 3147 1
3203 3146 3157 1
3204 3146 3158 1
3205 3147 3148 1
3206 3147 3159 1
3207 3147 3160 1
3208 3148 3161 1
3209 3148 3162 1
3210 3153 3176 1
3211 3163 3169 1
3212 3163 3171 1
3213 3164 3169 1
3214 3164 3170 1
3215 3165 3170 1
3216 3167 3169 1
3217 3168 3169 1
3218 3170 3172 1
3219 3170 3173 1
3220 3171 3202 1
3221 3172 3174 1
3222 3174 3175 1
3223 3175 3176 1
3224 3176 3186 1
3225 3176 3188 1
3226 3177 3178 1
3227 3178 3183 1
3228 3178 3184 1
3229 3178 3185 1
3230 3179 3180 1
3231 3179 3189 1
3232 3179 3190 1
3233 3179 3208 1
3234 3180 3181 1
3235 3180 3191 1
3236 3180 3192 1
3237 3181 3182 1
3238 3181 3193 1
3239 3181 3194 1
3240 3182 3195 1
3241 3182 3196 1
3242 3187 3210 1
3243 3197 3203 1
3244 3197 3205 1
3245 3198 3203 1
3246 3198 3204 1
3247 3199 3204 1
3248 3201 3203 1
3249 3202 3203 1
3250 3204 3206 1
3251 3204 3207 1
3252 3205 3236 1
3253 3206 3208 1
3254 3208 3209 1
3255 3209 3210 1
3256 3210 3220 1
3257 3210 3222 1
3258 3211 3212 1
3259 3212 3217 1
3260 3212 3218 1
3261 3212 3219 1
3262 3213 3214 1
3263 3213 3223 1
3264 3213 3224 1
3265 3213 3242 1
3266 3214 3215 1
3267 3214 3225 1
3268 3214 3226 1
3269 3215 3216 1
3270 3215 3227 1
3271 3215 3228 1
3272 3216 3229 1
3273 3216 3230 1
3274 3221 3244 1
3275 3231 3237 1
3276 3231 3239 1
3277 3232 3237 1
3278 3232 3238 1
3279 3233 3238 1
3280 3235 3237 1
3281 3236 3237 1
3282 3238 3240 1
3283 3238 3241 1
3284 3239 3270 1
3285 3240 3242 1
3286 3242 3243 1
3287 3243 3244 1
3288 3244 3254 1
3289 3244 3256 1
3290 3245 3246 1
3291 3246 3251 1
3292 3246 3252 1
3293 3246 3253 1
3294 3247 3248 1
3295 3247 3257 1
3296 3247 3258 1
3297 3247 3276 1
3298 3248 3249 1
3299 3248 3259 1
3300 3248 3260 1
3301 3249 3250 1
3302 3249 3261 1
3303 3249 3262 1
3304 3250 3263 1
3305 3250 3264 1
3306 3255 3278 1
3307 3265 3271 1
3308 3265 3273 1
3309 3266 3271 1
3310 3266 3272 1
3311 3267 3272 1
3312 3269 3271 1
3313 3270 3271 1
3314 3272 3274 1
3315 3272 3275 1
3316 3273 3304 1
3317 3274 3276 1
3318 3276 3277 1
3319 3277 3278 1
3320 3278 3288 1
3321 3278 3290 1
3322 3279 3280 1
3323 3280 3285 1
3324 3280 3286 1
3325 3280 3287 1
3326 3281 3282 1
3327 3281 3291 1
3328 3281 3292 1
3329 3281 3310 1
3330 3282 3283 1
3331 3282 3293 1
3332 3282 3294 1
3333 3283 3284 1
3334 3283 3295 1
3335 3283 3296 1
3336 3284 3297 1
3337 3284 3298 1
3338 3289 3312 1
3339 3299 3305 1
3340 3299 3307 1
3341 3300 3305 1
3342 3300 3306 1
3343 3301 3306 1
3344 3303 3305 1
3345 3304 3305 1
3346 3306 3308 1
3347 3306 3309 1
3348 3307 3338 1
3349 3308 3310 1
3350 3310 3311 1
3351 3311 3312 1
3352 3312 3322 1
3353 3312 3324 1
3354 3313 3314 1
3355 3314 3319 1
3356 3314 3320 1
3357 3314 3321 1
3358 3315 3316 1
3359 3315 3325 1
3360 3315 3326 1
3361 3315 3344 1
3362 3316 3317 1
3363 3316 3327 1
3364 3316 3328 1
3365 3317 3318 1
3366 3317 3329 1
3367 3317 3330 1
3368 3318 3331 1
3369 3318 3332 1
3370 3323 3346 1
3371 3333 3339 1
3372 3333 3341 1
3373 3334 3339 1
3374 3334 3340 1
3375 3335 3340 1
3376 3337 3339 1
3377 3338 3339 1
3378 3340 3342 1
3379 3340 3343 1
3380 3341 3372 1
3381 3342 3344 1
3382 3344 3345 1
3383 3345 3346 1
3384 3346 3356 1
3385 3346 3358 1
3386 3347 3348 1
3387 3348 3353 1
3388 3348 3354 1
3389 3348 3355 1
3390 3349 3350 1
3391 3349 3359 1
3392 3349 3360 1
3393 3349 3378 1
3394 3350 3351 1
3395 3350 3361 1
3396 3350 3362 1
3397 3351 3352 1
3398 3351 3363 1
3399 3351 3364 1
3400 3352 3365 1
3401 3352 3366 1
3402 3357 3380 1
3403 3367 3373 1
3404 3367 3375 1
3405 3368 3373 1
3406 3368 3374 1
3407 3369 3374 1
3408 3371 3373 1
3409 3372 3373 1
3410 3374 3376 1
3411 3374 3377 1
3412 3376 3378 1
3413 3378 3379 1
3414 3379 3380 1
3415 3380 3390 1
3416 3380 3392 1
3417 3381 3382 1
3418 3382 3387 1
3419 3382 3388 1
3420 3382 3389 1
3421 3383 3384 1
3422 3383 3393 1
3423 3383 3394 1
3424 3384 3385 1
3425 3384 3395 1
3426 3384 3396 1
3427 3385 3386 1
3428 3385 3397 1
3429 3385 3398 1
3430 3386 3399 1
3431 3386 3400 1
@<TRIPOS>SUBSTRUCTURE
1 MOL21 1 **** 0 **** ****
#Part of this forfield is made in UCSD in August 2008, part is taken from the amberlist help "DOCK Amber Score Tetrahedrally Bonded Silicon" and the rest is copied from gaff.dat -SiO2 forcefield
MASS
Si 28.08
BOND
O-Si 314.1 1.426 gaff c3-oh
oh-Si 314.1 1.426 gaff c3-oh
ca-Si 323.5 1.513 gaff c3-ca
c3-Si 303.1 1.535 gaff c3-c3
c3-ho 337.3 1.092 gaff c3-hc
n3-ho 394.1 1.018 gaff hn-n3
ANGLE
Si-O-Si 65.0 143.70 gaff Si -> c3 # Vashishta et al -i made up the force constant
Si-oh-Si 65.0 143.70 same as above
O-Si-O 70.0 109.55 gaff Si -> c3 # Vashishta et al -larger than C-Si-C force
oh-Si-oh 70.0 109.55 same as above
ca-ca-Si 63.6 112.47 gaff Si -> c3
ca-Si-c3 62.5 114.61 gaff Si -> c3
ca-Si-oh 67.2 112.97 gaff Si -> c3
c3-c3-Si 63.2 110.63 gaff Si -> c3
c3-Si-c3 63.2 110.63 gaff Si -> c3
c3-c3-c3 63.2 110.63
c3-c3-n3 66.2 110.38
c3-Si-oh 67.7 109.43 gaff Si -> c3
Si-c3-hc 46.4 110.05 gaff Si -> c3
ho-c3-Si 46.4 110.05 same as above
Si-oh-c3 62.1 113.41 gaff c3-os-c3
Si-oh-ho 47.1 108.16 gaff Si -> c3
ho-n3-ho 39.7 117.85 gaff hn-n-hn
ho-c3-ho 39.2 109.55 gaff h1-c3-h1
n3-c3-ho 49.4 109.92 gaff h1-c3-n3
c3-c3-ho 46.4 110.07 gaff c3-c3-ho
c3-n3-ho 47.1 109.92 gaff c3-n3-hn
oh-c3-ho 51.1 109.50 gaff hc-c3-oh
DIHE
O-Si-O-Si 1 0.0 0.0 1. #gaff Si -> c3 -I set PK to zero, so torsional force is zero
oh-Si-oh-Si 1 0.0 0.0 1. same as above
Si-O-Si-O 1 0.0 0.0 1. #-PK set to zero, see above
Si-oh-Si-oh 1 0.0 0.0 1. same as above
ca-ca-Si-c3 6 0.000 0.000 2.000 gaff X -c3-ca-X
ca-ca-Si-oh 6 0.000 0.000 2.000 gaff X -c3-ca-X
ca-Si-c3-c3 9 1.400 0.000 3.000 gaff X -c3-c3-X
ca-Si-c3-hc 9 1.400 0.000 3.000 gaff X -c3-c3-X
ca-Si-oh-ho 3 0.500 0.000 3.000 gaff X -c3-oh-X
c3-c3-Si-c3 1 0.18 0.0 -3. gaff c3-c3-c3-c3
c4-c3-Si-c3 1 0.25 180.0 -2. gaff c3-c3-c3-c3
c3-c3-Si-c3 1 0.20 180.0 1. gaff c3-c3-c3-c3
c3-c3-Si-oh 9 1.400 0.000 3.000 gaff X -c3-c3-X
c3-Si-c3-hc 1 0.16 0.0 3. gaff Si -> c3
c3-Si-oh-ho 1 0.16 0.0 -3. gaff ho-oh-c3-c3
c3-Si-oh-ho 1 0.25 0.0 1. gaff ho-oh-c3-c3
c3-Si-oh-ho 1 0.25 0.0 1. gaff Si -> c3
oh-Si-c3-hc 1 0.25 0.0 1. gaff Si -> c3
ho-c3-Si-oh 1 0.25 0.0 1. gaff h1-c3-c3-oh
c3-Si-oh-c3 1 0.1 180.0 2. gaff c3-c3-os-c3
c3-Si-oh-Si 1 0.1 180.0 2. same as above
c3-Si-oh-c3 1 0.1 180.0 2. same as above
oh-Si-oh-c3 1 1.4 180.0 1. gaff o-c-os-c3
IMPROPER
Si-ca-ca-ca 1.1 180.0 2.0 Using default value
NONBON
Si 2.220 0.320 #DOCK vdw_AMBER_parm99.defn
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