@MOLECULE MOL 37 40 1 0 0 SMALL resp @ATOM 1 C1 3.5960 0.8310 -0.0240 cc 1 MOL 0.863085 2 C2 2.3150 1.2150 -0.0180 cd 1 MOL -0.965274 3 C3 1.2210 0.2500 -0.0190 cd 1 MOL 0.446138 4 C4 1.5960 -1.1680 -0.0170 cd 1 MOL -0.361520 5 C5 2.8710 -1.5870 -0.0200 cc 1 MOL 0.510971 6 C6 -0.0860 0.6000 -0.0330 cc 1 MOL 0.151491 7 C7 -0.7470 -1.7680 -0.0260 ca 1 MOL -0.196705 8 C8 -1.1330 -0.4210 -0.0310 ca 1 MOL 0.450403 9 C9 -2.4980 -0.1300 -0.0330 ca 1 MOL -0.836217 10 H1 -2.8230 0.8880 -0.0250 ha 1 MOL 0.214893 11 C10 -3.4410 -1.1420 -0.0350 ca 1 MOL 0.735201 12 C11 -3.0320 -2.4860 -0.0350 ca 1 MOL -0.310150 13 C12 -1.6710 -2.8050 -0.0270 ca 1 MOL 0.592792 14 H2 2.0640 2.2530 -0.0030 ha 1 MOL 0.259497 15 O1 0.5810 -2.0930 -0.0180 os 1 MOL -0.216186 16 I1 3.3850 -3.6220 -0.0210 i 1 MOL -0.068227 17 I2 -1.0530 -4.8140 -0.0220 i 1 MOL -0.064061 18 I3 5.1610 2.2450 -0.0200 i 1 MOL -0.102804 19 I4 -5.5020 -0.6230 -0.0380 i 1 MOL -0.034887 20 C13 3.9840 -0.6090 -0.0270 c 1 MOL 0.119328 21 O2 5.1570 -0.9550 -0.0350 o 1 MOL -0.654444 22 O3 -3.9020 -3.5290 -0.0370 oh 1 MOL -0.552747 23 H3 -4.8320 -3.3200 -0.0560 ho 1 MOL 0.303880 24 C14 -0.5070 2.0400 -0.0660 ca 1 MOL 0.043872 25 C15 -0.7190 2.6980 -1.2770 ca 1 MOL 0.205730 26 C16 -0.7240 2.7430 1.1200 ca 1 MOL -0.489797 27 C17 -1.1250 4.0280 -1.3140 ca 1 MOL 0.277710 28 C18 -1.1310 4.0700 1.0880 ca 1 MOL 0.319675 29 C19 -1.3300 4.7210 -0.1230 ca 1 MOL 0.148373 30 Cl1 -0.4610 1.8010 -2.7940 cl 1 MOL -0.295239 31 Cl2 -1.3800 4.8420 -2.8700 cl 1 MOL -0.221770 32 Cl3 -1.8430 6.4190 -0.1510 cl 1 MOL -0.187134 33 Cl4 -1.3730 4.9290 2.6300 cl 1 MOL -0.211557 34 C20 -0.5020 2.0540 2.4370 c 1 MOL 1.672474 35 O4 0.5780 1.8940 2.9560 o 1 MOL -1.009309 36 O5 -1.6600 1.6100 2.9680 oh 1 MOL -1.005568 37 H4 -1.5810 1.1910 3.8260 ho 1 MOL 0.468084 @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