@MOLECULE (17beta)-17-[(4-nitrophenyl)disulfanyl]estra-1,3,5(10)-trien-3-ol 57 61 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 1.7818 2.0790 -1.2958 S.3 1 UNL1 -0.0079 2 S 3.6261 2.3230 -0.5781 S.3 1 UNL1 0.0246 3 O -8.5300 -1.9450 -0.5729 O.3 1 UNL1 -0.4743 4 O 6.0456 -3.8168 0.3869 O.2 1 UNL1 -0.4008 5 O 7.7751 -2.6370 0.8838 O.2 1 UNL1 -0.3982 6 N 6.6174 -2.7455 0.5129 N.pl3 1 UNL1 0.6265 7 C -0.7174 1.1343 -0.4178 C.3 1 UNL1 0.0824 8 C -1.4286 1.0245 0.9693 C.3 1 UNL1 -0.1446 9 C -2.9217 0.7750 0.7897 C.3 1 UNL1 -0.1191 10 C -3.0919 -0.5944 0.0781 C.3 1 UNL1 -0.1099 11 C 0.7092 1.5014 0.0753 C.3 1 UNL1 -0.1998 12 C -0.8450 -0.2263 -1.1103 C.3 1 UNL1 -0.2979 13 C -0.9731 2.2936 1.7055 C.3 1 UNL1 -0.2797 14 C -2.3303 -0.6043 -1.2644 C.3 1 UNL1 -0.2718 15 C 0.4715 2.5380 1.1942 C.3 1 UNL1 -0.2736 16 C -3.6601 0.7178 2.1304 C.3 1 UNL1 -0.2776 17 C -1.2996 2.2369 -1.3081 C.3 1 UNL1 -0.4632 18 C -4.5552 -0.9144 -0.0819 C.ar 1 UNL1 -0.0999 19 C -5.1645 0.6182 1.8626 C.3 1 UNL1 -0.2863 20 C -5.5112 -0.3561 0.7765 C.ar 1 UNL1 0.0837 21 C -4.9682 -1.8225 -1.0649 C.ar 1 UNL1 -0.0971 22 C -6.8641 -0.6829 0.6323 C.ar 1 UNL1 -0.3480 23 C -6.3041 -2.1606 -1.2273 C.ar 1 UNL1 -0.2564 24 C -7.2379 -1.5764 -0.3671 C.ar 1 UNL1 0.2958 25 C 4.4501 0.7776 -0.3367 C.ar 1 UNL1 -0.0276 26 C 5.7716 0.8682 0.1151 C.ar 1 UNL1 -0.1799 27 C 3.8531 -0.4664 -0.5371 C.ar 1 UNL1 -0.1963 28 C 6.4904 -0.2887 0.3902 C.ar 1 UNL1 -0.0681 29 C 4.5651 -1.6302 -0.2610 C.ar 1 UNL1 -0.0651 30 C 5.8766 -1.5326 0.2085 C.ar 1 UNL1 -0.1012 31 H -9.1470 -1.5124 0.0638 H 1 UNL1 0.3254 32 H -1.0017 0.1455 1.5173 H 1 UNL1 0.1408 33 H -3.3749 1.5777 0.1622 H 1 UNL1 0.1487 34 H -2.6452 -1.3882 0.7334 H 1 UNL1 0.1478 35 H 1.1824 0.5922 0.5130 H 1 UNL1 0.1530 36 H -0.3180 -1.0083 -0.5336 H 1 UNL1 0.1391 37 H -0.3640 -0.2081 -2.1059 H 1 UNL1 0.1474 38 H -1.0002 2.1656 2.7973 H 1 UNL1 0.1382 39 H -1.6271 3.1488 1.4737 H 1 UNL1 0.1431 40 H -2.8258 0.0834 -1.9753 H 1 UNL1 0.1478 41 H -2.3897 -1.6100 -1.7233 H 1 UNL1 0.1385 42 H 0.5771 3.5768 0.8389 H 1 UNL1 0.1513 43 H 1.2047 2.4194 2.0086 H 1 UNL1 0.1434 44 H -3.4382 1.6144 2.7369 H 1 UNL1 0.1400 45 H -3.3147 -0.1466 2.7276 H 1 UNL1 0.1442 46 H -1.1082 3.2378 -0.9058 H 1 UNL1 0.1525 47 H -2.3891 2.1423 -1.4060 H 1 UNL1 0.1560 48 H -0.8965 2.1991 -2.3267 H 1 UNL1 0.1532 49 H -5.5591 1.6194 1.5800 H 1 UNL1 0.1557 50 H -5.6904 0.3461 2.8018 H 1 UNL1 0.1530 51 H -4.2309 -2.2850 -1.7223 H 1 UNL1 0.1529 52 H -7.6061 -0.2465 1.2909 H 1 UNL1 0.1604 53 H -6.6298 -2.8584 -1.9928 H 1 UNL1 0.1755 54 H 6.2556 1.8377 0.2591 H 1 UNL1 0.1757 55 H 2.8352 -0.5633 -0.9184 H 1 UNL1 0.1742 56 H 7.5244 -0.2317 0.7476 H 1 UNL1 0.1872 57 H 4.1038 -2.6128 -0.4089 H 1 UNL1 0.1865 @BOND 1 48 17 1 2 37 12 1 3 53 23 1 4 40 14 1 5 41 14 1 6 51 21 1 7 47 17 1 8 17 46 1 9 17 7 1 10 1 2 1 11 1 11 1 12 14 12 1 13 14 10 1 14 23 21 ar 15 23 24 ar 16 12 36 1 17 12 7 1 18 21 18 ar 19 55 27 1 20 2 25 1 21 3 24 1 22 3 31 1 23 27 25 ar 24 27 29 ar 25 7 11 1 26 7 8 1 27 57 29 1 28 24 22 ar 29 25 26 ar 30 29 30 ar 31 18 10 1 32 18 20 ar 33 11 35 1 34 11 15 1 35 10 34 1 36 10 9 1 37 26 54 1 38 26 28 ar 39 33 9 1 40 30 28 ar 41 30 6 1 42 4 6 2 43 28 56 1 44 6 5 2 45 22 20 ar 46 22 52 1 47 20 19 1 48 9 8 1 49 9 16 1 50 42 15 1 51 8 32 1 52 8 13 1 53 15 13 1 54 15 43 1 55 39 13 1 56 49 19 1 57 13 38 1 58 19 16 1 59 19 50 1 60 16 45 1 61 16 44 1