@MOLECULE TMS 51 52 1 0 0 SMALL bcc @ATOM 1 C1 -6.7900 3.3970 8.3960 ce 1 TMS -0.055500 2 O20 -11.3500 -0.6600 7.5270 os 1 TMS -0.324400 3 C20 -10.9280 -1.5720 8.5310 c3 1 TMS 0.112500 4 O21 -12.2250 1.0030 5.6120 os 1 TMS -0.312100 5 C21 -12.0380 0.0850 4.5710 c3 1 TMS 0.116200 6 O22 -10.9150 3.2760 5.0590 os 1 TMS -0.315000 7 C22 -10.2730 4.4960 4.7150 c3 1 TMS 0.112300 8 C2 -7.5210 2.2860 8.5550 cf 1 TMS -0.150500 9 C3 -5.5690 3.7000 9.1800 ca 1 TMS -0.080800 10 C4 -8.7420 1.9730 7.7770 ca 1 TMS 0.030600 11 C5 -5.1480 2.8010 10.1780 ca 1 TMS -0.123400 12 C6 -4.8050 4.8640 8.9620 ca 1 TMS -0.143500 13 C7 -9.4490 0.7860 8.0490 ca 1 TMS -0.222800 14 C8 -9.2220 2.8310 6.7660 ca 1 TMS -0.224400 15 C9 -3.9960 3.0540 10.9420 ca 1 TMS -0.098100 16 C10 -3.6510 5.1170 9.7260 ca 1 TMS -0.099100 17 C11 -10.6120 0.4570 7.3300 ca 1 TMS 0.131500 18 C12 -10.3860 2.5100 6.0400 ca 1 TMS 0.140500 19 C13 -3.2280 4.2190 10.7260 ca 1 TMS -0.118800 20 C14 -11.0830 1.3200 6.3230 ca 1 TMS 0.027300 21 C15 -2.0040 4.5110 11.5190 c 1 TMS 0.649000 22 N1 -1.6260 3.6270 12.4530 n 1 TMS -0.515100 23 C16 -0.4480 3.8190 13.2790 c3 1 TMS 0.093300 24 O1 -1.3650 5.5420 11.3090 o 1 TMS -0.659400 25 C17 -0.5000 3.1260 14.5830 c3 1 TMS -0.178200 26 C18 -0.0310 1.7450 14.3550 c3 1 TMS 0.403800 27 O2 -1.1510 1.0170 14.8560 o 1 TMS -0.933000 28 HE2 -7.1130 4.1270 7.6400 ha 1 TMS 0.112300 29 HGA -11.7920 -1.9720 9.0400 h1 1 TMS 0.060300 30 HGB -10.2970 -1.0580 9.2420 h1 1 TMS 0.039500 31 HGC -10.3760 -2.3800 8.0750 h1 1 TMS 0.034900 32 H1A -11.0710 0.2490 4.1180 h1 1 TMS 0.025200 33 H1B -12.8110 0.2200 3.8290 h1 1 TMS 0.050100 34 H1C -12.0830 -0.9200 4.9640 h1 1 TMS 0.036200 35 HFA -11.0100 5.2810 4.6340 h1 1 TMS 0.060500 36 HFB -9.5560 4.7540 5.4810 h1 1 TMS 0.037600 37 HFC -9.7640 4.3820 3.7690 h1 1 TMS 0.030700 38 HE3 -7.1930 1.5580 9.3120 ha 1 TMS 0.134900 39 HC4 -5.7320 1.8870 10.3630 ha 1 TMS 0.130700 40 HC5 -5.1140 5.5820 8.1870 ha 1 TMS 0.114900 41 HB6 -9.0850 0.1080 8.8350 ha 1 TMS 0.144100 42 HB7 -8.6800 3.7630 6.5410 ha 1 TMS 0.141800 43 HD8 -3.6880 2.3360 11.7160 ha 1 TMS 0.231400 44 HD9 -3.0680 6.0330 9.5390 ha 1 TMS 0.142900 45 H1 -2.1700 2.7930 12.6000 hn 1 TMS 0.359000 46 HJB 0.4250 3.4070 12.7160 h1 1 TMS 0.024100 47 HJA -0.3050 4.9100 13.4550 h1 1 TMS 0.031900 48 HKA 0.1830 3.6400 15.3110 hc 1 TMS -0.001300 49 HKB -1.5590 3.1070 14.9560 hc 1 TMS 0.024700 50 HLB 0.0980 1.5530 13.2550 h1 1 TMS -0.119700 51 HLA 0.9110 1.5140 14.9020 h1 1 TMS -0.109600 @BOND 1 1 8 2 2 1 9 1 3 1 28 1 4 2 3 1 5 2 17 1 6 3 29 1 7 3 30 1 8 3 31 1 9 4 5 1 10 4 20 1 11 5 32 1 12 5 33 1 13 5 34 1 14 6 7 1 15 6 18 1 16 7 35 1 17 7 36 1 18 7 37 1 19 8 10 1 20 8 38 1 21 9 11 ar 22 9 12 ar 23 10 13 ar 24 10 14 ar 25 11 15 ar 26 11 39 1 27 12 16 ar 28 12 40 1 29 13 17 ar 30 13 41 1 31 14 18 ar 32 14 42 1 33 15 19 ar 34 15 43 1 35 16 19 ar 36 16 44 1 37 17 20 ar 38 18 20 ar 39 19 21 1 40 21 22 1 41 21 24 2 42 22 23 1 43 22 45 1 44 23 25 1 45 23 46 1 46 23 47 1 47 25 26 1 48 25 48 1 49 25 49 1 50 26 27 1 51 26 50 1 52 26 51 1 @SUBSTRUCTURE 1 TMS 1 TEMP 0 **** **** 0 ROOT