@MOLECULE 3beta-benzoyloxy-6alpha-chloro-5alpha-cholest-7-ene 78 82 0 0 0 SMALL USER_CHARGES @ATOM 1 CL 1.6286 -3.5028 0.8274 Cl 1 UNL111111 -0.2169 2 O 5.3800 0.2275 0.2342 O.3 1 UNL111111 -0.4217 3 O 5.9385 1.7572 1.7648 O.2 1 UNL111111 -0.5501 4 C -3.0980 0.1638 -0.8475 C.3 1 UNL111111 0.0859 5 C -2.4371 -0.8583 0.1268 C.3 1 UNL111111 -0.1560 6 C -0.2867 0.4304 0.1080 C.3 1 UNL111111 -0.1593 7 C 1.2134 0.3897 -0.3370 C.3 1 UNL111111 0.0808 8 C -4.6079 -0.0734 -0.5381 C.3 1 UNL111111 -0.1564 9 C -0.9579 -0.9105 -0.0595 C.2 1 UNL111111 0.0324 10 C -2.5627 1.5425 -0.4414 C.3 1 UNL111111 -0.3078 11 C -1.0350 1.5785 -0.6042 C.3 1 UNL111111 -0.2647 12 C 1.8551 -0.8650 0.3233 C.3 1 UNL111111 -0.1546 13 C -3.2718 -2.1319 -0.0601 C.3 1 UNL111111 -0.2719 14 C -4.7035 -1.6128 -0.3238 C.3 1 UNL111111 -0.2835 15 C 1.9178 1.6530 0.2077 C.3 1 UNL111111 -0.2934 16 C -5.6068 0.4149 -1.6005 C.3 1 UNL111111 -0.0898 17 C -2.7691 -0.1479 -2.3091 C.3 1 UNL111111 -0.4539 18 C 1.1923 -2.1175 -0.2474 C.3 1 UNL111111 0.0125 19 C -0.2878 -2.0554 -0.2335 C.2 1 UNL111111 -0.2725 20 C 3.3709 -0.9229 0.1219 C.3 1 UNL111111 -0.3132 21 C 1.3423 0.3269 -1.8635 C.3 1 UNL111111 -0.4656 22 C 3.4300 1.6108 -0.0089 C.3 1 UNL111111 -0.3150 23 C 4.0247 0.3609 0.6511 C.3 1 UNL111111 0.1502 24 C -7.0558 0.0036 -1.2459 C.3 1 UNL111111 -0.2877 25 C -5.5287 1.9318 -1.8012 C.3 1 UNL111111 -0.4533 26 C -7.5197 0.5532 0.1105 C.3 1 UNL111111 -0.2901 27 C -8.9717 0.1463 0.3764 C.3 1 UNL111111 -0.2429 28 C 6.3016 1.0003 0.8941 C.2 1 UNL111111 0.6423 29 C -9.4732 0.6056 1.7799 C.3 1 UNL111111 -0.4931 30 C 7.6362 0.7578 0.3783 C.ar 1 UNL111111 -0.1259 31 C -9.4317 2.1358 1.9388 C.3 1 UNL111111 -0.4111 32 C -8.6289 0.0048 2.7532 C.3 1 UNL111111 0.6880 33 C 8.7515 1.4837 0.8154 C.ar 1 UNL111111 -0.0910 34 C 7.9609 -0.2056 -0.5863 C.ar 1 UNL111111 -0.1027 35 C 9.9406 1.2523 0.3408 C.ar 1 UNL111111 -0.1225 36 C 9.1999 -0.3445 -0.9841 C.ar 1 UNL111111 -0.1191 37 C 10.2344 0.3414 -0.5646 C.ar 1 UNL111111 -0.0341 38 H -2.6073 -0.5019 1.1803 H 1 UNL111111 0.1448 39 H -0.3039 0.6505 1.2091 H 1 UNL111111 0.1495 40 H -4.8350 0.4407 0.4220 H 1 UNL111111 0.1189 41 H -3.0154 2.3400 -1.0562 H 1 UNL111111 0.1370 42 H -2.8415 1.7732 0.6017 H 1 UNL111111 0.1303 43 H -0.6530 2.5458 -0.2226 H 1 UNL111111 0.1420 44 H -0.7974 1.5700 -1.6862 H 1 UNL111111 0.1522 45 H 1.6500 -0.8073 1.4234 H 1 UNL111111 0.1558 46 H -2.9080 -2.7269 -0.9158 H 1 UNL111111 0.1518 47 H -3.2198 -2.7912 0.8221 H 1 UNL111111 0.1398 48 H -5.1275 -2.1102 -1.2104 H 1 UNL111111 0.1370 49 H -5.3700 -1.8462 0.5166 H 1 UNL111111 0.1148 50 H 1.5013 2.5550 -0.2762 H 1 UNL111111 0.1320 51 H 1.7052 1.7648 1.2883 H 1 UNL111111 0.1369 52 H -5.3566 -0.0790 -2.5754 H 1 UNL111111 0.1526 53 H -1.6862 -0.2829 -2.4498 H 1 UNL111111 0.1679 54 H -3.0888 0.6568 -2.9769 H 1 UNL111111 0.1403 55 H -3.2451 -1.0763 -2.6416 H 1 UNL111111 0.1456 56 H 1.5986 -2.4005 -1.2435 H 1 UNL111111 0.1625 57 H -0.8022 -3.0077 -0.3491 H 1 UNL111111 0.1632 58 H 3.6408 -1.0631 -0.9439 H 1 UNL111111 0.1630 59 H 3.8107 -1.7967 0.6441 H 1 UNL111111 0.1684 60 H 2.3612 0.0414 -2.1625 H 1 UNL111111 0.1698 61 H 0.6519 -0.4014 -2.2994 H 1 UNL111111 0.1394 62 H 1.1446 1.2976 -2.3300 H 1 UNL111111 0.1435 63 H 3.9103 2.5148 0.4193 H 1 UNL111111 0.1653 64 H 3.6820 1.6223 -1.0855 H 1 UNL111111 0.1553 65 H 3.9780 0.4233 1.7600 H 1 UNL111111 0.1359 66 H -7.1350 -1.1001 -1.2543 H 1 UNL111111 0.1423 67 H -7.7319 0.3581 -2.0484 H 1 UNL111111 0.1442 68 H -4.5980 2.2105 -2.3158 H 1 UNL111111 0.1633 69 H -6.3557 2.2989 -2.4186 H 1 UNL111111 0.1436 70 H -5.5496 2.4749 -0.8525 H 1 UNL111111 0.1359 71 H -7.4192 1.6571 0.1044 H 1 UNL111111 0.1566 72 H -6.8453 0.1823 0.9058 H 1 UNL111111 0.1389 73 H -9.6328 0.5908 -0.3972 H 1 UNL111111 0.1754 74 H -9.0935 -0.9496 0.2720 H 1 UNL111111 0.1564 75 H -10.5538 0.2736 1.8717 H 1 UNL111111 0.2351 76 H -9.9351 2.4731 2.8556 H 1 UNL111111 0.1657 77 H -9.9433 2.6237 1.0923 H 1 UNL111111 0.1856 78 H -8.4080 2.5377 1.9442 H 1 UNL111111 0.1692 @BOND 1 54 17 1 2 55 17 1 3 52 16 1 4 53 17 1 5 69 25 1 6 62 21 1 7 68 25 1 8 17 4 1 9 61 21 1 10 60 21 1 11 67 24 1 12 21 7 1 13 25 16 1 14 25 70 1 15 44 11 1 16 16 24 1 17 16 8 1 18 66 24 1 19 56 18 1 20 24 26 1 21 48 14 1 22 64 22 1 23 41 10 1 24 36 34 ar 25 36 37 ar 26 58 20 1 27 46 13 1 28 4 8 1 29 4 10 1 30 4 5 1 31 11 10 1 32 11 43 1 33 11 6 1 34 34 30 ar 35 37 35 ar 36 8 14 1 37 8 40 1 38 10 42 1 39 73 27 1 40 57 19 1 41 7 6 1 42 7 15 1 43 7 12 1 44 14 13 1 45 14 49 1 46 50 15 1 47 18 19 1 48 18 12 1 49 18 1 1 50 19 9 2 51 13 5 1 52 13 47 1 53 9 6 1 54 9 5 1 55 22 15 1 56 22 63 1 57 22 23 1 58 6 39 1 59 71 26 1 60 26 27 1 61 26 72 1 62 20 12 1 63 20 59 1 64 20 23 1 65 5 38 1 66 15 51 1 67 2 23 1 68 2 28 1 69 74 27 1 70 12 45 1 71 35 33 ar 72 27 29 1 73 30 33 ar 74 30 28 1 75 23 65 1 76 28 3 2 77 77 31 1 78 29 75 1 79 29 31 1 80 29 32 1 81 31 78 1 82 31 76 1