@MOLECULE LIG 37 40 1 0 0 SMALL resp @ATOM 1 C1 3.6130 0.8190 -0.0350 cc 1 MOL -0.778030 2 C2 2.3290 1.2130 -0.0280 cd 1 MOL 0.378039 3 C3 1.2250 0.2460 -0.0260 cd 1 MOL -0.533182 4 C4 1.5940 -1.1800 -0.0200 cd 1 MOL 1.182229 5 C5 2.8740 -1.6050 -0.0240 cc 1 MOL -1.117577 6 C6 -0.0850 0.6030 -0.0410 cc 1 MOL 0.116054 7 C7 -0.7550 -1.7740 -0.0270 ca 1 MOL 1.221452 8 C8 -1.1390 -0.4200 -0.0370 ca 1 MOL -0.747016 9 C9 -2.5100 -0.1220 -0.0440 ca 1 MOL 0.446177 10 H1 -2.8330 0.8980 -0.0420 ha 1 MOL 0.064801 11 C10 -3.4590 -1.1370 -0.0450 ca 1 MOL -0.855526 12 C11 -3.0550 -2.4890 -0.0370 ca 1 MOL 1.301448 13 C12 -1.6870 -2.8120 -0.0260 ca 1 MOL -1.007349 14 H2 2.0820 2.2540 -0.0170 ha 1 MOL 0.014288 15 O1 0.5760 -2.1080 -0.0160 os 1 MOL -0.741890 16 I1 3.3830 -3.6460 -0.0200 i 1 MOL 0.133943 17 I2 -1.0740 -4.8270 -0.0100 i 1 MOL 0.154599 18 I3 5.1820 2.2340 -0.0370 i 1 MOL 0.081431 19 I4 -5.5220 -0.6090 -0.0550 i 1 MOL 0.073879 20 C13 3.9970 -0.6290 -0.0340 c 1 MOL 1.524312 21 O2 5.1760 -0.9820 -0.0420 o 1 MOL -0.755488 22 O3 -3.9330 -3.5350 -0.0370 oh 1 MOL -0.853495 23 H3 -4.8570 -3.3020 -0.0550 ho 1 MOL 0.497965 24 C14 -0.5020 2.0510 -0.0660 ca 1 MOL 0.534029 25 C15 -0.7180 2.7190 -1.2790 ca 1 MOL -0.135517 26 C16 -0.7110 2.7510 1.1310 ca 1 MOL -0.197312 27 C17 -1.1200 4.0590 -1.3070 ca 1 MOL 0.086746 28 C18 -1.1130 4.0880 1.1100 ca 1 MOL -0.028596 29 C19 -1.3180 4.7500 -0.1030 ca 1 MOL 0.098788 30 Cl1 -0.4690 1.8280 -2.8100 cl 1 MOL -0.070927 31 Cl2 -1.3800 4.8860 -2.8620 cl 1 MOL -0.057096 32 Cl3 -1.8240 6.4560 -0.1200 cl 1 MOL -0.063995 33 Cl4 -1.3430 4.9430 2.6620 cl 1 MOL -0.042578 34 C20 -0.4860 2.0500 2.4490 c 1 MOL 1.018645 35 O4 0.6030 1.8600 2.9560 o 1 MOL -0.653329 36 O5 -1.6490 1.6250 3.0020 oh 1 MOL -0.843372 37 H4 -1.5490 1.2020 3.8550 ho 1 MOL 0.553450 @BOND 1 1 2 2 2 1 18 1 3 1 20 1 4 2 3 1 5 2 14 1 6 3 4 ar 7 3 6 ar 8 4 5 2 9 4 15 ar 10 5 16 1 11 5 20 1 12 6 8 ar 13 6 24 1 14 7 8 ar 15 7 13 ar 16 7 15 ar 17 8 9 ar 18 9 10 1 19 9 11 ar 20 11 12 ar 21 11 19 1 22 12 13 ar 23 12 22 1 24 13 17 1 25 20 21 2 26 22 23 1 27 24 25 ar 28 24 26 ar 29 25 27 ar 30 25 30 1 31 26 28 ar 32 26 34 1 33 27 29 ar 34 27 31 1 35 28 29 ar 36 28 33 1 37 29 32 1 38 34 35 2 39 34 36 1 40 36 37 1 @SUBSTRUCTURE 1 MOL 1 TEMP 0 **** **** 0 ROOT