@MOLECULE (3alpha,5alpha,8xi,9xi,14xi,17beta)-17-acetoxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-3-hydroxyandrostane 100 105 0 0 0 SMALL USER_CHARGES @ATOM 1 O 3.9591 -1.9710 0.7437 O.3 1 UNL11 -0.3999 2 O -4.5456 2.6632 2.5434 O.3 1 UNL11 -0.5861 3 O 3.2766 -3.2057 2.5079 O.2 1 UNL11 -0.5218 4 N 5.1596 0.3239 -0.1058 N.3 1 UNL11 -0.4143 5 N -5.4180 0.0691 0.1045 N.3 1 UNL11 -0.4441 6 N 7.9445 0.6362 -1.0890 N.4 1 UNL11 -0.0880 7 N -7.4907 -1.5797 -1.2563 N.4 1 UNL11 -0.1009 8 C 0.2792 1.1529 0.1853 C.3 1 UNL11 -0.1060 9 C -0.8202 0.4249 1.0099 C.3 1 UNL11 -0.1390 10 C 1.6234 0.7884 0.8242 C.3 1 UNL11 -0.1460 11 C 1.8853 -0.7362 0.7199 C.3 1 UNL11 0.0371 12 C -2.2498 0.7842 0.5006 C.3 1 UNL11 0.0810 13 C -2.3730 2.3296 0.5759 C.3 1 UNL11 -0.1120 14 C -0.5740 -1.0973 1.0181 C.3 1 UNL11 -0.2722 15 C 0.8220 -1.4528 1.5525 C.3 1 UNL11 -0.2940 16 C 3.3241 -0.8236 1.2951 C.3 1 UNL11 0.0686 17 C 2.9120 1.3892 0.2548 C.3 1 UNL11 -0.3057 18 C 0.0759 2.6753 0.2028 C.3 1 UNL11 -0.2845 19 C 4.0495 0.5053 0.8626 C.3 1 UNL11 0.0095 20 C -1.3284 3.0311 -0.3008 C.3 1 UNL11 -0.2857 21 C -3.2896 0.1969 1.4904 C.3 1 UNL11 -0.3099 22 C -3.7927 2.7781 0.2104 C.3 1 UNL11 -0.3500 23 C -4.7530 0.6640 1.3052 C.3 1 UNL11 0.0130 24 C 1.9124 -1.2663 -0.7176 C.3 1 UNL11 -0.4507 25 C -2.4859 0.2444 -0.9103 C.3 1 UNL11 -0.4678 26 C -4.7919 2.2166 1.2190 C.3 1 UNL11 0.1486 27 C 5.6639 1.6558 -0.5528 C.3 1 UNL11 -0.1284 28 C 6.2863 -0.4262 0.5142 C.3 1 UNL11 -0.1263 29 C -6.8312 0.5310 0.0019 C.3 1 UNL11 -0.1256 30 C -5.3946 -1.4186 0.1746 C.3 1 UNL11 -0.1180 31 C 6.7541 1.4877 -1.6133 C.3 1 UNL11 -0.2142 32 C 7.3709 -0.6928 -0.5334 C.3 1 UNL11 -0.2111 33 C -7.4959 -0.0278 -1.2577 C.3 1 UNL11 -0.2235 34 C -6.0187 -2.0414 -1.0752 C.3 1 UNL11 -0.2268 35 C 3.7584 -3.1422 1.4035 C.2 1 UNL11 0.6181 36 C 8.7435 1.3949 -0.0025 C.3 1 UNL11 -0.3788 37 C 8.9082 0.3224 -2.2714 C.3 1 UNL11 -0.3869 38 C -8.3977 -2.1386 -0.1325 C.3 1 UNL11 -0.3906 39 C -8.0284 -2.0961 -2.6256 C.3 1 UNL11 -0.3986 40 C 4.2271 -4.2804 0.5658 C.3 1 UNL11 -0.5133 41 H 0.2422 0.8003 -0.8699 H 1 UNL11 0.1436 42 H -0.7392 0.7864 2.0651 H 1 UNL11 0.1332 43 H 1.5646 1.0692 1.9071 H 1 UNL11 0.1395 44 H -2.1786 2.6284 1.6391 H 1 UNL11 0.1295 45 H -1.3387 -1.5994 1.6385 H 1 UNL11 0.1366 46 H -0.6914 -1.5017 -0.0032 H 1 UNL11 0.1434 47 H 0.9759 -2.5463 1.5330 H 1 UNL11 0.1447 48 H 0.9076 -1.1676 2.6196 H 1 UNL11 0.1434 49 H 3.3287 -0.9048 2.4052 H 1 UNL11 0.1432 50 H 2.9144 1.3274 -0.8485 H 1 UNL11 0.1621 51 H 3.0364 2.4469 0.5228 H 1 UNL11 0.1350 52 H 0.8388 3.1659 -0.4271 H 1 UNL11 0.1322 53 H 0.2041 3.0704 1.2240 H 1 UNL11 0.1351 54 H 4.4144 0.9949 1.8012 H 1 UNL11 0.1113 55 H -1.4787 4.1261 -0.2744 H 1 UNL11 0.1282 56 H -1.4503 2.7349 -1.3604 H 1 UNL11 0.1434 57 H -3.2416 -0.9082 1.4542 H 1 UNL11 0.1416 58 H -2.9944 0.4805 2.5225 H 1 UNL11 0.1478 59 H -3.8559 3.8790 0.1689 H 1 UNL11 0.1348 60 H -4.0606 2.4205 -0.8052 H 1 UNL11 0.1735 61 H -5.3095 0.3755 2.2401 H 1 UNL11 0.1263 62 H 1.0464 -0.9476 -1.2996 H 1 UNL11 0.1454 63 H 1.9518 -2.3597 -0.7360 H 1 UNL11 0.1410 64 H 2.8194 -0.9098 -1.2479 H 1 UNL11 0.1697 65 H -3.5177 0.4466 -1.2407 H 1 UNL11 0.1843 66 H -2.3604 -0.8421 -0.9557 H 1 UNL11 0.1411 67 H -1.8092 0.6922 -1.6420 H 1 UNL11 0.1364 68 H -5.8213 2.5931 1.0097 H 1 UNL11 0.1237 69 H 4.8200 2.2126 -1.0164 H 1 UNL11 0.1418 70 H 6.0333 2.2701 0.2950 H 1 UNL11 0.1141 71 H 5.9086 -1.4055 0.8860 H 1 UNL11 0.1577 72 H 6.7126 0.0994 1.3952 H 1 UNL11 0.1121 73 H -6.8267 1.6428 -0.0792 H 1 UNL11 0.1297 74 H -7.4250 0.2743 0.9052 H 1 UNL11 0.1166 75 H -5.8950 -1.8024 1.0871 H 1 UNL11 0.1129 76 H -4.3289 -1.7431 0.2279 H 1 UNL11 0.1363 77 H 7.1538 2.4638 -1.9268 H 1 UNL11 0.1275 78 H 6.3444 0.9672 -2.4978 H 1 UNL11 0.1466 79 H 6.9499 -1.2524 -1.3869 H 1 UNL11 0.1487 80 H 8.2004 -1.2742 -0.1039 H 1 UNL11 0.1283 81 H -3.8626 3.3544 2.5726 H 1 UNL11 0.3204 82 H -8.5401 0.3096 -1.3329 H 1 UNL11 0.1233 83 H -6.9517 0.3028 -2.1586 H 1 UNL11 0.1384 84 H -6.0139 -3.1339 -1.0115 H 1 UNL11 0.1217 85 H -5.4634 -1.7315 -1.9775 H 1 UNL11 0.1377 86 H 9.5673 0.7683 0.3417 H 1 UNL11 0.1382 87 H 8.0921 1.6324 0.8400 H 1 UNL11 0.1394 88 H 9.1388 2.3190 -0.4272 H 1 UNL11 0.1375 89 H 9.7303 -0.2964 -1.9089 H 1 UNL11 0.1379 90 H 9.3005 1.2589 -2.6689 H 1 UNL11 0.1376 91 H 8.3633 -0.2101 -3.0508 H 1 UNL11 0.1397 92 H -8.0187 -1.8284 0.8443 H 1 UNL11 0.1317 93 H -9.4103 -1.7525 -0.2667 H 1 UNL11 0.1292 94 H -8.4089 -3.2275 -0.1878 H 1 UNL11 0.1290 95 H -7.4041 -1.7026 -3.4295 H 1 UNL11 0.1290 96 H -7.9947 -3.1852 -2.6350 H 1 UNL11 0.1295 97 H -9.0545 -1.7588 -2.7544 H 1 UNL11 0.1294 98 H 4.6138 -3.9602 -0.4135 H 1 UNL11 0.1861 99 H 5.0195 -4.8445 1.0765 H 1 UNL11 0.1822 100 H 3.3958 -4.9856 0.3802 H 1 UNL11 0.1845 @BOND 1 95 39 1 2 91 37 1 3 97 39 1 4 90 37 1 5 96 39 1 6 39 7 1 7 78 31 1 8 37 89 1 9 37 6 1 10 83 33 1 11 85 34 1 12 77 31 1 13 67 25 1 14 31 6 1 15 31 27 1 16 79 32 1 17 56 20 1 18 82 33 1 19 62 24 1 20 33 7 1 21 33 29 1 22 7 34 1 23 7 38 1 24 64 24 1 25 65 25 1 26 6 32 1 27 6 36 1 28 34 84 1 29 34 30 1 30 69 27 1 31 66 25 1 32 25 12 1 33 41 8 1 34 50 17 1 35 60 22 1 36 63 24 1 37 24 11 1 38 27 4 1 39 27 70 1 40 32 80 1 41 32 28 1 42 88 36 1 43 52 18 1 44 98 40 1 45 20 55 1 46 20 18 1 47 20 13 1 48 93 38 1 49 94 38 1 50 38 92 1 51 4 28 1 52 4 19 1 53 73 29 1 54 46 14 1 55 36 86 1 56 36 87 1 57 29 5 1 58 29 74 1 59 5 30 1 60 5 23 1 61 59 22 1 62 30 76 1 63 30 75 1 64 8 18 1 65 8 10 1 66 8 9 1 67 18 53 1 68 22 13 1 69 22 26 1 70 17 51 1 71 17 10 1 72 17 19 1 73 100 40 1 74 12 13 1 75 12 9 1 76 12 21 1 77 28 71 1 78 28 72 1 79 40 99 1 80 40 35 1 81 13 44 1 82 11 10 1 83 11 16 1 84 11 15 1 85 1 16 1 86 1 35 1 87 10 43 1 88 19 16 1 89 19 54 1 90 68 26 1 91 9 14 1 92 9 42 1 93 14 15 1 94 14 45 1 95 26 23 1 96 26 2 1 97 16 49 1 98 23 21 1 99 23 61 1 100 35 3 2 101 57 21 1 102 21 58 1 103 47 15 1 104 15 48 1 105 2 81 1