@MOLECULE (3alpha,5alpha,17beta)-3-hydroxyestrane-17-carbonitrile 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2511 -0.2339 1.1286 O.3 1 UNL1111111111 -0.5624 2 N 5.7958 -1.4309 -0.3586 N.1 1 UNL1111111111 -0.2768 3 C 0.2642 0.8696 -0.2175 C.3 1 UNL1111111111 -0.1174 4 C 1.6469 0.8728 0.4312 C.3 1 UNL1111111111 -0.1414 5 C -0.5020 -0.3675 0.3259 C.3 1 UNL1111111111 -0.1281 6 C 2.4488 -0.3920 0.0143 C.3 1 UNL1111111111 0.0874 7 C -1.9016 -0.4255 -0.3279 C.3 1 UNL1111111111 -0.1306 8 C 0.2858 -1.6674 0.0636 C.3 1 UNL1111111111 -0.2745 9 C -2.6729 0.8785 -0.0196 C.3 1 UNL1111111111 -0.0993 10 C 1.7302 -1.6125 0.5937 C.3 1 UNL1111111111 -0.2990 11 C -0.5066 2.1538 0.1177 C.3 1 UNL1111111111 -0.2845 12 C 2.6078 2.0290 0.1189 C.3 1 UNL1111111111 -0.2787 13 C 3.8323 -0.0696 0.6674 C.3 1 UNL1111111111 -0.1444 14 C -1.8946 2.1038 -0.5261 C.3 1 UNL1111111111 -0.2855 15 C 4.0091 1.4622 0.4497 C.3 1 UNL1111111111 -0.2598 16 C -2.7104 -1.6245 0.1985 C.3 1 UNL1111111111 -0.2781 17 C 2.6243 -0.5459 -1.4995 C.3 1 UNL1111111111 -0.4651 18 C -4.0603 0.8501 -0.6773 C.3 1 UNL1111111111 -0.3520 19 C -4.1020 -1.6774 -0.4376 C.3 1 UNL1111111111 -0.3322 20 C -4.8742 -0.3688 -0.2241 C.3 1 UNL1111111111 0.1696 21 C 4.9209 -0.8237 0.0940 C.1 1 UNL1111111111 0.1179 22 H 0.3577 0.7897 -1.3246 H 1 UNL1111111111 0.1426 23 H 1.4981 0.8485 1.5417 H 1 UNL1111111111 0.1410 24 H -0.6258 -0.2489 1.4277 H 1 UNL1111111111 0.1357 25 H -1.7823 -0.5244 -1.4309 H 1 UNL1111111111 0.1396 26 H 0.2917 -1.8884 -1.0200 H 1 UNL1111111111 0.1421 27 H -0.2327 -2.5199 0.5429 H 1 UNL1111111111 0.1382 28 H -2.7955 0.9696 1.0856 H 1 UNL1111111111 0.1310 29 H 1.7226 -1.5742 1.6982 H 1 UNL1111111111 0.1400 30 H 2.2638 -2.5432 0.3268 H 1 UNL1111111111 0.1461 31 H 0.0502 3.0366 -0.2464 H 1 UNL1111111111 0.1380 32 H -0.5941 2.2786 1.2128 H 1 UNL1111111111 0.1394 33 H 2.3795 2.9248 0.7143 H 1 UNL1111111111 0.1394 34 H 2.5384 2.3328 -0.9384 H 1 UNL1111111111 0.1441 35 H 3.7748 -0.2825 1.7671 H 1 UNL1111111111 0.1685 36 H -2.4541 3.0294 -0.2967 H 1 UNL1111111111 0.1381 37 H -1.8016 2.0696 -1.6273 H 1 UNL1111111111 0.1395 38 H 4.7181 1.6705 -0.3682 H 1 UNL1111111111 0.1478 39 H 4.4291 1.9340 1.3513 H 1 UNL1111111111 0.1420 40 H -2.7931 -1.5744 1.2997 H 1 UNL1111111111 0.1348 41 H -2.1783 -2.5704 -0.0185 H 1 UNL1111111111 0.1397 42 H 1.6617 -0.5961 -2.0207 H 1 UNL1111111111 0.1541 43 H 3.1812 0.2923 -1.9328 H 1 UNL1111111111 0.1522 44 H 3.1691 -1.4661 -1.7455 H 1 UNL1111111111 0.1553 45 H -4.6167 1.7725 -0.4212 H 1 UNL1111111111 0.1531 46 H -3.9642 0.8432 -1.7779 H 1 UNL1111111111 0.1468 47 H -4.0189 -1.8856 -1.5200 H 1 UNL1111111111 0.1453 48 H -4.6815 -2.5166 -0.0053 H 1 UNL1111111111 0.1521 49 H -5.8680 -0.3997 -0.7293 H 1 UNL1111111111 0.1338 50 H -4.4680 -0.2034 1.7112 H 1 UNL1111111111 0.3148 @BOND 1 1 20 1 2 1 50 1 3 2 21 3 4 3 4 1 5 3 5 1 6 3 11 1 7 3 22 1 8 4 6 1 9 4 12 1 10 4 23 1 11 5 7 1 12 5 8 1 13 5 24 1 14 6 10 1 15 6 13 1 16 6 17 1 17 7 9 1 18 7 16 1 19 7 25 1 20 8 10 1 21 8 26 1 22 8 27 1 23 9 14 1 24 9 18 1 25 9 28 1 26 10 29 1 27 10 30 1 28 11 14 1 29 11 31 1 30 11 32 1 31 12 15 1 32 12 33 1 33 12 34 1 34 13 15 1 35 13 21 1 36 13 35 1 37 14 36 1 38 14 37 1 39 15 38 1 40 15 39 1 41 16 19 1 42 16 40 1 43 16 41 1 44 17 42 1 45 17 43 1 46 17 44 1 47 18 20 1 48 18 45 1 49 18 46 1 50 19 20 1 51 19 47 1 52 19 48 1 53 20 49 1