@MOLECULE ***** 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 82.6120 4.4960 35.0520 C.3 1 <0> 0.0419 2 N1 82.6720 5.8400 35.5950 N.4 1 <0> 0.2283 3 O1 84.3210 4.0980 36.6510 O.co2 1 <0> -0.5439 4 S1 78.7480 5.3970 30.7700 S.o2 1 <0> 0.0735 5 C2 83.8130 3.7320 35.5580 C.2 1 <0> 0.0942 6 N2 79.8430 4.2340 30.9870 N.pl3 1 <0> -0.2162 7 O2 84.2580 2.7510 34.9320 O.co2 1 <0> -0.5439 8 S2 79.3510 6.7230 26.9290 S.3 1 <0> -0.0935 9 C3 82.4510 4.5830 33.5690 C.ar 1 <0> 0.0076 10 O3 78.8750 6.3240 31.8540 O.2 1 <0> -0.1499 11 C4 83.5160 4.9540 32.7610 C.ar 1 <0> -0.0528 12 O4 77.4510 4.7940 30.7760 O.2 1 <0> -0.1499 13 C5 83.3670 5.0610 31.3860 C.ar 1 <0> -0.0595 14 O5 78.8330 3.2510 28.5900 O.co2 1 <0> -0.5440 15 C6 82.1250 4.8180 30.8060 C.ar 1 <0> -0.0393 16 O6 79.2210 3.8330 26.5030 O.co2 1 <0> -0.5440 17 C7 81.0340 4.4750 31.6010 C.ar 1 <0> 0.0485 18 C8 78.9940 6.1850 29.3300 C.2 1 <0> 0.1243 19 C9 79.1000 7.5800 29.2760 C.2 1 <0> -0.0274 20 C10 79.3060 8.0490 27.9740 C.2 1 <0> -0.0218 21 C11 79.1090 5.5490 28.1030 C.2 1 <0> 0.0610 22 C12 79.0540 4.1160 27.7170 C.2 1 <0> 0.0801 23 C13 81.1970 4.3590 32.9860 C.ar 1 <0> -0.0304 24 H1 81.7377 3.9214 35.3919 H 1 <0> 0.0968 25 H2 82.7798 5.7943 36.5881 H 1 <0> 0.2004 26 H3 83.4505 6.3256 35.1973 H 1 <0> 0.2004 27 H4 81.8270 6.3268 35.3737 H 1 <0> 0.2004 28 H5 79.3893 3.5395 31.5454 H 1 <0> 0.1737 29 H6 84.4760 5.1628 33.2095 H 1 <0> 0.0622 30 H7 84.2106 5.3316 30.7683 H 1 <0> 0.0618 31 H8 82.0070 4.8958 29.7353 H 1 <0> 0.0636 32 H9 79.0306 8.2218 30.1418 H 1 <0> 0.0643 33 H10 79.4174 9.0839 27.6860 H 1 <0> 0.0694 34 H11 80.3536 4.0960 33.6073 H 1 <0> 0.0641 @BOND 1 16 22 1 2 8 20 1 3 8 21 1 4 21 22 1 5 14 22 2 6 19 20 2 7 18 21 2 8 18 19 1 9 4 18 1 10 4 12 2 11 4 6 1 12 4 10 2 13 13 15 ar 14 15 17 ar 15 6 17 1 16 11 13 ar 17 17 23 ar 18 9 11 ar 19 9 23 ar 20 1 9 1 21 5 7 2 22 1 5 1 23 1 2 1 24 3 5 1 25 1 24 1 26 2 25 1 27 2 26 1 28 2 27 1 29 6 28 1 30 11 29 1 31 13 30 1 32 15 31 1 33 19 32 1 34 20 33 1 35 23 34 1