@MOLECULE pregnenolone 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 O -5.9771 -0.8005 0.4410 O.3 1 UNL11111111 -0.5748 2 O 5.4731 -0.0874 -0.6821 O.2 1 UNL11111111 -0.4662 3 C 2.2513 -0.2360 0.0271 C.3 1 UNL11111111 0.0930 4 C 1.3743 0.9669 0.4769 C.3 1 UNL11111111 -0.1413 5 C 0.0244 0.9728 -0.2411 C.3 1 UNL11111111 -0.1179 6 C -0.7228 -0.3299 0.1459 C.3 1 UNL11111111 -0.1305 7 C -2.0951 -0.3903 -0.5830 C.3 1 UNL11111111 0.0591 8 C 1.5371 -1.5099 0.4950 C.3 1 UNL11111111 -0.3014 9 C 3.5845 0.0921 0.7652 C.3 1 UNL11111111 -0.2564 10 C 0.1364 -1.5781 -0.1391 C.3 1 UNL11111111 -0.2747 11 C 2.3010 2.1766 0.2949 C.3 1 UNL11111111 -0.2779 12 C 3.7012 1.6362 0.6719 C.3 1 UNL11111111 -0.2607 13 C -0.7859 2.2109 0.1789 C.3 1 UNL11111111 -0.2839 14 C -2.8467 0.8980 -0.3351 C.2 1 UNL11111111 -0.0087 15 C 2.5048 -0.2895 -1.4827 C.3 1 UNL11111111 -0.4666 16 C -2.9419 -1.5760 -0.0494 C.3 1 UNL11111111 -0.2854 17 C -2.2520 2.0571 -0.0359 C.2 1 UNL11111111 -0.2039 18 C -1.9265 -0.5477 -2.1055 C.3 1 UNL11111111 -0.4555 19 C -4.3376 0.7784 -0.3986 C.3 1 UNL11111111 -0.3526 20 C -3.7823 -1.1694 1.1635 C.3 1 UNL11111111 -0.2950 21 C 4.7685 -0.6099 0.1445 C.2 1 UNL11111111 0.4955 22 C -4.8031 -0.0829 0.7929 C.3 1 UNL11111111 0.1778 23 C 5.0509 -2.0056 0.6265 C.3 1 UNL11111111 -0.5567 24 H 1.1720 0.8582 1.5738 H 1 UNL11111111 0.1369 25 H 0.1741 1.0011 -1.3441 H 1 UNL11111111 0.1450 26 H -0.9296 -0.2938 1.2431 H 1 UNL11111111 0.1390 27 H 1.4544 -1.5265 1.5965 H 1 UNL11111111 0.1372 28 H 2.1125 -2.4102 0.2157 H 1 UNL11111111 0.1353 29 H 3.4974 -0.2071 1.8331 H 1 UNL11111111 0.1509 30 H 0.2386 -1.7244 -1.2311 H 1 UNL11111111 0.1456 31 H -0.3837 -2.4795 0.2383 H 1 UNL11111111 0.1352 32 H 2.0049 3.0237 0.9291 H 1 UNL11111111 0.1331 33 H 2.2831 2.5420 -0.7446 H 1 UNL11111111 0.1428 34 H 4.4478 1.9299 -0.0887 H 1 UNL11111111 0.1623 35 H 4.0494 2.0575 1.6259 H 1 UNL11111111 0.1318 36 H -0.4063 3.0981 -0.3686 H 1 UNL11111111 0.1467 37 H -0.6108 2.4308 1.2552 H 1 UNL11111111 0.1483 38 H 3.0473 -1.1983 -1.7655 H 1 UNL11111111 0.1464 39 H 1.5741 -0.2723 -2.0589 H 1 UNL11111111 0.1510 40 H 3.1101 0.5638 -1.8179 H 1 UNL11111111 0.1643 41 H -2.2963 -2.4340 0.2043 H 1 UNL11111111 0.1371 42 H -3.6201 -1.9437 -0.8454 H 1 UNL11111111 0.1530 43 H -2.8253 2.9706 0.1098 H 1 UNL11111111 0.1435 44 H -1.4799 -1.5127 -2.3637 H 1 UNL11111111 0.1456 45 H -2.8925 -0.4845 -2.6193 H 1 UNL11111111 0.1468 46 H -1.2903 0.2422 -2.5201 H 1 UNL11111111 0.1510 47 H -4.8368 1.7627 -0.3899 H 1 UNL11111111 0.1421 48 H -4.6467 0.2930 -1.3485 H 1 UNL11111111 0.1669 49 H -4.3263 -2.0514 1.5608 H 1 UNL11111111 0.1608 50 H -3.1312 -0.8086 1.9802 H 1 UNL11111111 0.1426 51 H -5.0535 0.5496 1.6724 H 1 UNL11111111 0.1091 52 H 5.5246 -1.9845 1.6172 H 1 UNL11111111 0.1745 53 H 4.1399 -2.6102 0.7040 H 1 UNL11111111 0.1690 54 H 5.7443 -2.5264 -0.0506 H 1 UNL11111111 0.1799 55 H -6.6684 -0.2036 0.1065 H 1 UNL11111111 0.3111 @BOND 1 45 18 1 2 46 18 1 3 44 18 1 4 18 7 1 5 39 15 1 6 40 15 1 7 38 15 1 8 15 3 1 9 48 19 1 10 25 5 1 11 30 10 1 12 42 16 1 13 33 11 1 14 2 21 2 15 7 14 1 16 7 16 1 17 7 6 1 18 19 47 1 19 19 14 1 20 19 22 1 21 36 13 1 22 14 17 2 23 5 6 1 24 5 13 1 25 5 4 1 26 10 6 1 27 10 31 1 28 10 8 1 29 34 12 1 30 54 23 1 31 16 41 1 32 16 20 1 33 17 43 1 34 17 13 1 35 3 4 1 36 3 8 1 37 3 9 1 38 55 1 1 39 21 23 1 40 21 9 1 41 6 26 1 42 13 37 1 43 28 8 1 44 11 4 1 45 11 12 1 46 11 32 1 47 1 22 1 48 4 24 1 49 8 27 1 50 23 53 1 51 23 52 1 52 12 9 1 53 12 35 1 54 9 29 1 55 22 20 1 56 22 51 1 57 20 49 1 58 20 50 1