@MOLECULE DDD 184 196 1 0 0 SMALL bcc @ATOM 1 C1 1.6310 -0.6380 -2.1120 ca 1 DDD -0.0524 2 C2 2.4670 -0.1720 -1.1760 ca 1 DDD -0.0808 3 C3 2.0170 0.6980 -0.2550 ca 1 DDD -0.1271 4 C4 0.7370 1.1220 -0.2560 ca 1 DDD -0.0119 5 C5 -0.1050 0.6580 -1.2110 ca 1 DDD -0.0036 6 C6 0.3520 -0.2260 -2.1230 ca 1 DDD -0.1176 7 C7 0.2790 2.0050 0.6560 ca 1 DDD -0.1058 8 C8 -0.9920 2.4340 0.6380 ca 1 DDD -0.0640 9 C9 -1.8180 1.9830 -0.3130 ca 1 DDD -0.0516 10 C10 -1.3790 1.1010 -1.2240 ca 1 DDD -0.1243 11 C11 -2.2360 0.6650 -2.1850 c 1 DDD 0.7554 12 C12 -0.4920 -0.7070 -3.0760 c 1 DDD 0.7131 13 C13 2.8790 1.1600 0.6900 c 1 DDD 0.7273 14 C14 1.1180 2.4810 1.6140 c 1 DDD 0.7073 15 O1 -0.1120 -1.5570 -3.8510 o 1 DDD -0.5442 16 O2 -3.3800 1.0650 -2.1980 o 1 DDD -0.7007 17 O3 4.0440 0.8340 0.6560 o 1 DDD -0.6586 18 O4 0.7210 3.3200 2.3920 o 1 DDD -0.5681 19 H1 2.0320 -1.3550 -2.8490 ha 1 DDD 0.1843 20 H2 3.5100 -0.5330 -1.1950 ha 1 DDD 0.1882 21 H3 -1.3950 3.1590 1.3660 ha 1 DDD 0.1780 22 H4 -2.8460 2.3740 -0.3180 ha 1 DDD 0.1402 23 C15 -2.8410 -4.9010 1.7150 ca 1 DDD -0.1695 24 C16 -2.1030 -5.6220 0.8530 ca 1 DDD 0.1202 25 C17 -0.8030 -5.8230 1.1400 ca 1 DDD -0.1743 26 C18 -0.2440 -5.3010 2.2460 ca 1 DDD -0.0260 27 C19 -0.9890 -4.5630 3.0890 ca 1 DDD -0.0546 28 C20 -2.2920 -4.3730 2.8200 ca 1 DDD -0.0723 29 C21 1.0580 -5.4960 2.5170 ca 1 DDD -0.1029 30 C22 1.6180 -4.9510 3.6080 ca 1 DDD -0.1497 31 C23 0.8880 -4.1910 4.4440 ca 1 DDD 0.0669 32 C24 -0.4180 -4.0190 4.1770 ca 1 DDD -0.1099 33 C25 -2.2520 -6.3440 -1.0550 c3 1 DDD 0.0461 34 C26 2.2830 -3.4420 5.7500 c3 1 DDD 0.0546 35 C27 -3.4320 -6.5450 -1.9940 c 1 DDD 0.6715 36 C28 2.1740 -2.2460 6.6830 c 1 DDD 0.6392 37 O5 1.0930 -1.7710 6.9350 o 1 DDD -0.4934 38 O6 -4.5570 -6.6050 -1.5590 o 1 DDD -0.5320 39 H5 -3.9080 -4.7180 1.5010 ha 1 DDD 0.2000 40 O7 -2.6580 -5.9920 -0.0560 os 1 DDD -0.3522 41 H6 -2.9250 -3.7660 3.4910 ha 1 DDD 0.1709 42 H7 1.6900 -6.0990 1.8420 ha 1 DDD 0.1386 43 H8 2.6900 -5.1330 3.7910 ha 1 DDD 0.1491 44 O8 1.2370 -3.6580 5.3720 os 1 DDD -0.3116 45 H9 -1.7320 -7.3310 -0.9910 h1 1 DDD 0.1527 46 H10 -1.5720 -5.5960 -1.5330 h1 1 DDD 0.1017 47 H11 3.0290 -3.1600 4.9680 h1 1 DDD 0.1515 48 H12 2.6800 -4.3060 6.3360 h1 1 DDD 0.0926 49 H13 -0.2040 -6.3840 0.4820 ha 1 DDD 0.1414 50 H14 -0.9960 -3.4240 4.8260 ha 1 DDD 0.1542 51 N1 2.4190 2.0020 1.6970 n 1 DDD -0.4495 52 C29 3.3530 2.4610 2.7350 c3 1 DDD -0.0323 53 C30 4.1070 3.6620 2.2120 c 1 DDD 0.9313 54 C31 2.7670 2.7320 4.1420 c3 1 DDD -0.0397 55 O9 5.1750 3.4640 1.3900 o 1 DDD -0.9251 56 OXT 3.4610 4.8560 2.1180 o 1 DDD -0.7227 57 S1 4.1090 2.8410 5.3760 ss 1 DDD -0.0735 58 H15 4.0930 1.6400 2.8880 h1 1 DDD 0.0965 59 H16 2.0470 1.9290 4.4210 h1 1 DDD 0.0691 60 HB1 2.2110 3.6950 4.1720 h1 1 DDD 0.1625 61 N2 3.3670 -1.7590 7.1780 n 1 DDD -0.3881 62 C32 3.4130 -0.6050 8.0550 c3 1 DDD 0.2555 63 C33 3.1580 0.7170 7.3020 c3 1 DDD -0.0745 64 S2 4.3830 0.9170 5.9620 ss 1 DDD -0.1937 65 C34 2.4890 -0.7840 9.2380 c 1 DDD 1.0061 66 O11 2.2020 0.2950 10.0170 o 1 DDD -0.5021 67 O10 2.4480 -2.0020 9.8460 o 1 DDD -0.4532 68 H18 4.4440 -0.5810 8.4800 h1 1 DDD 0.2024 69 H19 4.2280 -2.1770 6.8170 hn 1 DDD 0.4199 70 H20 3.2430 1.5720 8.0130 h1 1 DDD 0.1371 71 H21 2.1240 0.7320 6.8870 h1 1 DDD 0.1300 72 N3 -1.7960 -0.2330 -3.1510 n 1 DDD -0.4609 73 C35 -2.7220 -0.7300 -4.1750 c3 1 DDD 0.0140 74 C36 -2.1190 -0.6500 -5.5580 c 1 DDD 0.8929 75 O13 -1.6610 -1.7680 -6.1860 o 1 DDD -0.6301 76 O12 -1.8060 0.5650 -6.0840 o 1 DDD -0.6028 77 C37 -3.2600 -2.1270 -3.8030 c3 1 DDD -0.1708 78 S3 -4.6450 -2.5810 -4.9040 ss 1 DDD 0.3829 79 H22 -3.5950 -0.0390 -4.2380 h1 1 DDD 0.1146 80 H23 -3.6310 -2.0980 -2.7520 h1 1 DDD 0.0859 81 H24 -2.4480 -2.8880 -3.8430 h1 1 DDD 0.0748 82 N4 -3.1050 -6.6680 -3.3300 n 1 DDD -0.4642 83 C38 -4.1050 -6.8730 -4.3610 c3 1 DDD 0.1989 84 C39 -4.3360 -5.5880 -5.1800 c3 1 DDD -0.0180 85 S4 -5.2400 -4.3700 -4.1640 ss 1 DDD -0.6292 86 C40 -3.5850 -7.9710 -5.2600 c 1 DDD 0.9994 87 O15 -4.4700 -8.6610 -6.0300 o 1 DDD -0.4872 88 O14 -2.2940 -7.9120 -5.6910 o 1 DDD -0.4622 89 H25 -5.0640 -7.2450 -3.9290 h1 1 DDD 0.1583 90 H26 -2.1170 -6.5640 -3.5770 hn 1 DDD 0.3505 91 H27 -4.9450 -5.8150 -6.0860 h1 1 DDD 0.1232 92 H28 -3.3540 -5.1920 -5.5280 h1 1 DDD 0.0819 93 C41 -1.1200 -2.6900 -0.3710 ca 1 DDD -0.0595 94 C42 0.1390 -3.1230 -0.5030 ca 1 DDD -0.0537 95 C43 1.0590 -2.7630 0.4060 ca 1 DDD -0.1132 96 C44 0.7470 -1.9710 1.4540 ca 1 DDD -0.0063 97 C45 -0.5330 -1.5490 1.5970 ca 1 DDD -0.0099 98 C46 -1.4470 -1.9130 0.6730 ca 1 DDD -0.1197 99 C47 1.6700 -1.5930 2.3630 ca 1 DDD -0.1176 100 C48 1.3370 -0.8160 3.4070 ca 1 DDD -0.0650 101 C49 0.0710 -0.4030 3.5520 ca 1 DDD -0.0607 102 C50 -0.8550 -0.7700 2.6510 ca 1 DDD -0.1069 103 C51 -2.1400 -0.3480 2.8070 c 1 DDD 0.7477 104 C52 -2.7330 -1.4900 0.7950 c 1 DDD 0.7290 105 C53 2.3360 -3.2040 0.2540 c 1 DDD 0.7212 106 C54 2.9610 -1.9980 2.2210 c 1 DDD 0.7357 107 O17 -3.5270 -1.7390 -0.0850 o 1 DDD -0.6266 108 O18 -2.4320 0.3990 3.7170 o 1 DDD -0.6462 109 O19 2.6050 -3.9600 -0.6540 o 1 DDD -0.5796 110 O20 3.7890 -1.6720 3.0430 o 1 DDD -0.6628 111 H29 -1.8500 -3.0020 -1.1380 ha 1 DDD 0.1623 112 H30 0.3720 -3.7620 -1.3720 ha 1 DDD 0.1774 113 H31 2.0720 -0.4960 4.1640 ha 1 DDD 0.1622 114 H32 -0.1640 0.2330 4.4240 ha 1 DDD 0.1710 115 C55 -1.3420 5.6770 -0.7830 ca 1 DDD -0.1353 116 C56 -2.3100 5.2070 -1.5880 ca 1 DDD 0.0631 117 C57 -1.9690 4.3570 -2.5740 ca 1 DDD -0.1325 118 C58 -0.6960 3.9490 -2.7280 ca 1 DDD -0.0304 119 C59 0.2590 4.4000 -1.8930 ca 1 DDD -0.0368 120 C60 -0.0710 5.2740 -0.9270 ca 1 DDD -0.0961 121 C61 -0.3540 3.0760 -3.6920 ca 1 DDD -0.1099 122 C62 0.9110 2.6440 -3.8040 ca 1 DDD -0.1230 123 C63 1.8700 3.0730 -2.9650 ca 1 DDD 0.0743 124 C64 1.5260 3.9670 -2.0190 ca 1 DDD -0.1199 125 C65 3.8490 2.7370 -2.5370 c3 1 DDD 0.0747 126 C66 -4.2950 4.9760 -1.1660 c3 1 DDD 0.0684 127 C67 -4.7470 5.3200 0.2490 c 1 DDD 0.6301 128 C68 4.8770 1.7410 -3.0560 c 1 DDD 0.6285 129 O21 4.6710 1.1240 -4.0740 o 1 DDD -0.4936 130 O22 -4.1360 6.1430 0.8890 o 1 DDD -0.4617 131 H33 -1.5920 6.3890 0.0220 ha 1 DDD 0.1528 132 O23 -3.3550 5.5780 -1.3990 os 1 DDD -0.3069 133 H34 0.6910 5.6620 -0.2290 ha 1 DDD 0.1522 134 H35 -1.1140 2.6840 -4.3890 ha 1 DDD 0.1517 135 H36 1.1620 1.9090 -4.5890 ha 1 DDD 0.1634 136 O24 2.8930 2.6230 -3.1380 os 1 DDD -0.3128 137 H37 3.7280 2.5340 -1.4470 h1 1 DDD 0.1313 138 H38 4.2940 3.7540 -2.6640 h1 1 DDD 0.1508 139 H39 -4.2330 3.8630 -1.2530 h1 1 DDD 0.1120 140 H40 -5.0910 5.3090 -1.8730 h1 1 DDD 0.1175 141 H41 -2.7140 4.0000 -3.2260 ha 1 DDD 0.1554 142 H42 2.2550 4.3240 -1.3490 ha 1 DDD 0.1638 143 N5 6.0340 1.6500 -2.3060 n 1 DDD -0.3804 144 C69 7.2160 0.9440 -2.7690 c3 1 DDD 0.2165 145 C70 7.7450 -0.0430 -1.7090 c3 1 DDD -0.0653 146 S5 6.7700 -1.5860 -1.7270 ss 1 DDD -0.2039 147 C71 8.2560 2.0080 -3.0370 c 1 DDD 1.0191 148 O25 8.4690 2.9730 -2.1000 o 1 DDD -0.4294 149 O16 9.2790 1.7250 -3.8900 o 1 DDD -0.5395 150 H43 7.0320 0.4190 -3.7360 h1 1 DDD 0.1664 151 H44 6.0720 2.2110 -1.4510 hn 1 DDD 0.4339 152 H45 8.8020 -0.3090 -1.9390 h1 1 DDD 0.1300 153 H46 7.7360 0.4460 -0.7070 h1 1 DDD 0.1341 154 N6 3.3290 -2.7730 1.1280 n 1 DDD -0.4571 155 C72 4.7210 -3.1880 0.9140 c3 1 DDD -0.0056 156 C73 5.0310 -4.4090 1.7470 c 1 DDD 0.9118 157 C74 5.7890 -2.0810 1.0810 c3 1 DDD -0.0601 158 O27 5.3010 -4.2610 3.0730 o 1 DDD -0.8524 159 O26 4.5550 -5.6180 1.3390 o 1 DDD -0.8391 160 S6 7.2450 -2.4630 0.0430 ss 1 DDD -0.0592 161 H47 4.8030 -3.5170 -0.1470 h1 1 DDD 0.1212 162 H48 6.1000 -1.9610 2.1430 h1 1 DDD 0.1457 163 H49 5.3690 -1.1050 0.7580 h1 1 DDD 0.1041 164 N7 -5.8550 4.6540 0.7390 n 1 DDD -0.4234 165 C75 -6.3410 4.9090 2.0860 c3 1 DDD 0.2135 166 C76 -5.7790 3.9180 3.1270 c3 1 DDD -0.1074 167 S7 -6.6090 2.2940 3.1660 ss 1 DDD -0.1129 168 C77 -7.8460 4.9930 2.0910 c 1 DDD 1.0160 169 O29 -8.5750 4.2560 1.2090 o 1 DDD -0.4333 170 O28 -8.4830 5.5170 3.1740 o 1 DDD -0.5317 171 H50 -6.0120 5.9310 2.3900 h1 1 DDD 0.1853 172 H51 -6.2730 3.9280 0.1540 hn 1 DDD 0.3866 173 H52 -5.9010 4.3620 4.1420 h1 1 DDD 0.1497 174 H53 -4.6820 3.7960 2.9730 h1 1 DDD 0.1630 175 N8 -3.1220 -0.7640 1.9140 n 1 DDD -0.4525 176 C78 -4.5150 -0.3170 2.0680 c3 1 DDD -0.0591 177 C79 -5.4840 -1.4590 1.8710 c 1 DDD 0.9190 178 O31 -5.4970 -2.4850 2.7660 o 1 DDD -0.7818 179 O30 -6.1450 -1.6220 0.6920 o 1 DDD -0.8076 180 C80 -4.7780 0.9110 1.1730 c3 1 DDD -0.0100 181 S8 -6.4740 1.5610 1.2870 ss 1 DDD -0.1549 182 H54 -4.6860 -0.0150 3.1270 h1 1 DDD 0.0714 183 H55 -4.5850 0.6460 0.1100 h1 1 DDD 0.1419 184 H56 -4.0630 1.7160 1.4540 h1 1 DDD 0.1335 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 2 10 5 6 ar 11 5 10 2 12 6 12 1 13 7 8 ar 14 7 14 1 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 22 1 19 10 11 1 20 11 16 2 21 11 72 am 22 12 15 2 23 12 72 am 24 13 17 2 25 13 51 am 26 14 18 2 27 14 51 am 28 23 24 ar 29 23 28 ar 30 23 39 1 31 24 25 ar 32 24 40 1 33 25 26 ar 34 25 49 1 35 26 27 ar 36 26 29 2 37 27 28 ar 38 27 32 2 39 28 41 1 40 29 30 ar 41 29 42 1 42 30 31 ar 43 30 43 1 44 31 32 ar 45 31 44 1 46 32 50 1 47 33 35 1 48 33 40 1 49 33 45 1 50 33 46 1 51 34 36 1 52 34 44 1 53 34 47 1 54 34 48 1 55 35 38 2 56 35 82 am 57 36 37 2 58 36 61 am 59 51 52 1 60 52 53 1 61 52 54 1 62 52 58 1 63 53 55 1 64 53 56 1 65 54 57 1 66 54 59 1 67 54 60 1 68 57 64 1 69 61 62 1 70 61 69 1 71 62 63 1 72 62 65 1 73 62 68 1 74 63 64 1 75 63 70 1 76 63 71 1 77 65 66 1 78 65 67 1 79 72 73 1 80 73 74 1 81 73 77 1 82 73 79 1 83 74 75 1 84 74 76 1 85 77 78 1 86 77 80 1 87 77 81 1 88 78 85 1 89 82 83 1 90 82 90 1 91 83 84 1 92 83 86 1 93 83 89 1 94 84 85 1 95 84 91 1 96 84 92 1 97 86 87 1 98 86 88 1 99 93 94 ar 100 93 98 ar 101 93 111 1 102 94 95 ar 103 94 112 1 104 95 96 ar 105 95 105 1 106 96 97 ar 107 96 99 2 108 97 98 ar 109 97 102 2 110 98 104 1 111 99 100 ar 112 99 106 1 113 100 101 ar 114 100 113 1 115 101 102 ar 116 101 114 1 117 102 103 1 118 103 108 2 119 103 175 am 120 104 107 2 121 104 175 am 122 105 109 2 123 105 154 am 124 106 110 2 125 106 154 am 126 115 116 ar 127 115 120 ar 128 115 131 1 129 116 117 ar 130 116 132 1 131 117 118 ar 132 117 141 1 133 118 119 ar 134 118 121 2 135 119 120 ar 136 119 124 2 137 120 133 1 138 121 122 ar 139 121 134 1 140 122 123 ar 141 122 135 1 142 123 124 ar 143 123 136 1 144 124 142 1 145 125 128 1 146 125 136 1 147 125 137 1 148 125 138 1 149 126 127 1 150 126 132 1 151 126 139 1 152 126 140 1 153 127 130 2 154 127 164 am 155 128 129 2 156 128 143 am 157 143 144 1 158 143 151 1 159 144 145 1 160 144 147 1 161 144 150 1 162 145 146 1 163 145 152 1 164 145 153 1 165 146 160 1 166 147 148 1 167 147 149 1 168 154 155 1 169 155 156 1 170 155 157 1 171 155 161 1 172 156 158 1 173 156 159 1 174 157 160 1 175 157 162 1 176 157 163 1 177 164 165 1 178 164 172 1 179 165 166 1 180 165 168 1 181 165 171 1 182 166 167 1 183 166 173 1 184 166 174 1 185 167 181 1 186 168 169 1 187 168 170 1 188 175 176 1 189 176 177 1 190 176 180 1 191 176 182 1 192 177 178 1 193 177 179 1 194 180 181 1 195 180 183 1 196 180 184 1 @SUBSTRUCTURE 1 DDD 1 TEMP 0 **** **** 0 ROOT