@MOLECULE coprosterol 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 O -6.6306 -1.6896 1.0664 O.3 1 UNL1111111 -0.5650 2 C 0.5407 0.5069 -0.7482 C.3 1 UNL1111111 0.0719 3 C -0.3099 1.0375 0.4468 C.3 1 UNL1111111 -0.1449 4 C -1.7741 1.2227 0.0514 C.3 1 UNL1111111 -0.1211 5 C -2.3377 -0.1743 -0.3203 C.3 1 UNL1111111 -0.1278 6 C -3.8354 -0.0784 -0.7100 C.3 1 UNL1111111 0.0650 7 C 1.9661 0.5598 -0.1178 C.3 1 UNL1111111 -0.1394 8 C 0.0097 -0.8961 -1.0718 C.3 1 UNL1111111 -0.2973 9 C -4.6437 0.5647 0.4518 C.3 1 UNL1111111 -0.1095 10 C -1.4876 -0.8345 -1.4246 C.3 1 UNL1111111 -0.2803 11 C 0.4702 2.2661 0.9321 C.3 1 UNL1111111 -0.2816 12 C -2.5728 1.8328 1.2118 C.3 1 UNL1111111 -0.2807 13 C 1.9506 1.8872 0.6973 C.3 1 UNL1111111 -0.2774 14 C -4.0569 1.9311 0.8501 C.3 1 UNL1111111 -0.2808 15 C -4.4355 -1.4749 -1.0084 C.3 1 UNL1111111 -0.2914 16 C 0.4651 1.4037 -1.9891 C.3 1 UNL1111111 -0.4568 17 C 3.1565 0.5078 -1.0895 C.3 1 UNL1111111 -0.0932 18 C -4.7184 -0.3429 1.6910 C.3 1 UNL1111111 -0.3472 19 C -4.0321 0.7672 -1.9835 C.3 1 UNL1111111 -0.4694 20 C -4.4745 -2.3895 0.2154 C.3 1 UNL1111111 -0.3322 21 C -5.2525 -1.7417 1.3670 C.3 1 UNL1111111 0.1674 22 C 4.4986 0.6916 -0.3454 C.3 1 UNL1111111 -0.2851 23 C 3.1800 -0.8044 -1.8839 C.3 1 UNL1111111 -0.4512 24 C 4.7457 -0.3564 0.7469 C.3 1 UNL1111111 -0.2656 25 C 6.1624 -0.2422 1.3265 C.3 1 UNL1111111 -0.2907 26 C 7.2311 -0.8480 0.3960 C.3 1 UNL1111111 -0.0581 27 C 8.6230 -0.3527 0.8116 C.3 1 UNL1111111 -0.4588 28 C 7.1912 -2.3806 0.4378 C.3 1 UNL1111111 -0.4543 29 H -0.2736 0.2716 1.2647 H 1 UNL1111111 0.1359 30 H -1.8458 1.9014 -0.8278 H 1 UNL1111111 0.1404 31 H -2.2668 -0.8201 0.5889 H 1 UNL1111111 0.1381 32 H 2.0564 -0.2967 0.5886 H 1 UNL1111111 0.1344 33 H 0.1680 -1.5722 -0.2124 H 1 UNL1111111 0.1359 34 H 0.5674 -1.3425 -1.9139 H 1 UNL1111111 0.1389 35 H -5.6869 0.7333 0.0869 H 1 UNL1111111 0.1253 36 H -1.8531 -1.8628 -1.6079 H 1 UNL1111111 0.1336 37 H -1.6178 -0.2911 -2.3786 H 1 UNL1111111 0.1401 38 H 0.2685 2.4905 1.9890 H 1 UNL1111111 0.1315 39 H 0.1933 3.1666 0.3620 H 1 UNL1111111 0.1363 40 H -2.1766 2.8377 1.4519 H 1 UNL1111111 0.1353 41 H -2.4376 1.2301 2.1284 H 1 UNL1111111 0.1371 42 H 2.4697 2.6907 0.1528 H 1 UNL1111111 0.1341 43 H 2.4852 1.7588 1.6498 H 1 UNL1111111 0.1321 44 H -4.1926 2.6501 0.0202 H 1 UNL1111111 0.1374 45 H -4.6258 2.3485 1.7020 H 1 UNL1111111 0.1347 46 H -5.4599 -1.3527 -1.4108 H 1 UNL1111111 0.1342 47 H -3.8654 -1.9627 -1.8211 H 1 UNL1111111 0.1401 48 H 0.8683 2.4015 -1.7853 H 1 UNL1111111 0.1464 49 H -0.5656 1.5360 -2.3355 H 1 UNL1111111 0.1457 50 H 1.0328 0.9749 -2.8213 H 1 UNL1111111 0.1427 51 H 3.0641 1.3542 -1.8149 H 1 UNL1111111 0.1330 52 H -5.3732 0.1270 2.4511 H 1 UNL1111111 0.1511 53 H -3.7219 -0.4331 2.1619 H 1 UNL1111111 0.1512 54 H -3.5875 0.2816 -2.8582 H 1 UNL1111111 0.1453 55 H -3.5670 1.7543 -1.8887 H 1 UNL1111111 0.1507 56 H -5.0930 0.9263 -2.2001 H 1 UNL1111111 0.1417 57 H -4.9498 -3.3539 -0.0506 H 1 UNL1111111 0.1500 58 H -3.4495 -2.6355 0.5482 H 1 UNL1111111 0.1471 59 H -5.2498 -2.3929 2.2728 H 1 UNL1111111 0.1326 60 H 4.5430 1.7039 0.0975 H 1 UNL1111111 0.1337 61 H 5.3213 0.6588 -1.0857 H 1 UNL1111111 0.1363 62 H 4.1288 -0.9282 -2.4171 H 1 UNL1111111 0.1427 63 H 2.3803 -0.8311 -2.6319 H 1 UNL1111111 0.1422 64 H 3.0539 -1.6742 -1.2309 H 1 UNL1111111 0.1436 65 H 4.0053 -0.2310 1.5604 H 1 UNL1111111 0.1340 66 H 4.5808 -1.3731 0.3451 H 1 UNL1111111 0.1407 67 H -6.7979 -1.1390 0.2778 H 1 UNL1111111 0.3143 68 H 6.3972 0.8204 1.5244 H 1 UNL1111111 0.1371 69 H 6.2037 -0.7424 2.3116 H 1 UNL1111111 0.1352 70 H 7.0311 -0.5131 -0.6505 H 1 UNL1111111 0.1302 71 H 6.2092 -2.7624 0.1387 H 1 UNL1111111 0.1423 72 H 7.9335 -2.8145 -0.2400 H 1 UNL1111111 0.1404 73 H 7.4004 -2.7597 1.4434 H 1 UNL1111111 0.1432 74 H 8.8541 -0.6302 1.8453 H 1 UNL1111111 0.1437 75 H 9.4026 -0.7816 0.1742 H 1 UNL1111111 0.1423 76 H 8.6983 0.7369 0.7351 H 1 UNL1111111 0.1407 @BOND 1 54 19 1 2 50 16 1 3 63 23 1 4 62 23 1 5 37 10 1 6 49 16 1 7 56 19 1 8 16 48 1 9 16 2 1 10 19 55 1 11 19 6 1 12 34 8 1 13 23 64 1 14 23 17 1 15 47 15 1 16 51 17 1 17 36 10 1 18 10 8 1 19 10 5 1 20 46 15 1 21 17 22 1 22 17 7 1 23 61 22 1 24 8 2 1 25 8 33 1 26 15 6 1 27 15 20 1 28 30 4 1 29 2 7 1 30 2 3 1 31 6 5 1 32 6 9 1 33 70 26 1 34 22 60 1 35 22 24 1 36 5 4 1 37 5 31 1 38 72 28 1 39 7 32 1 40 7 13 1 41 57 20 1 42 44 14 1 43 4 3 1 44 4 12 1 45 35 9 1 46 71 28 1 47 42 13 1 48 75 27 1 49 20 58 1 50 20 21 1 51 67 1 1 52 66 24 1 53 39 11 1 54 26 28 1 55 26 27 1 56 26 25 1 57 28 73 1 58 3 11 1 59 3 29 1 60 9 14 1 61 9 18 1 62 13 11 1 63 13 43 1 64 76 27 1 65 24 25 1 66 24 65 1 67 27 74 1 68 14 12 1 69 14 45 1 70 11 38 1 71 1 21 1 72 12 40 1 73 12 41 1 74 25 68 1 75 25 69 1 76 21 18 1 77 21 59 1 78 18 53 1 79 18 52 1