@MOLECULE (1r,2r,4r,5z,12r,13s,16z)-25-(4,9-dihydro-3h-beta-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.1~2,22~.0~2,12~.0~4,11~]heptacosa-5,16,25-trien-13-ol 87 94 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.9605 -0.6776 -0.9996 C.3 1 UNL1 0.0215 2 C -1.7558 -0.4027 0.3230 C.3 1 UNL1 0.0078 3 C 0.5743 -0.4896 -0.9378 C.3 1 UNL1 -0.1180 4 C -0.8658 -0.5705 1.5913 C.3 1 UNL1 0.2653 5 C -2.6058 -2.4805 -0.5740 C.3 1 UNL1 0.0760 6 C 7.1522 -0.1538 -0.0945 C.ar 1 UNL1 -0.0943 7 C 5.7582 -2.5334 0.6597 C.ar 1 UNL1 -0.2141 8 C 7.8218 -1.3368 0.1457 C.ar 1 UNL1 -0.1972 9 C 7.1303 -2.5131 0.5191 C.ar 1 UNL1 -0.1035 10 H -0.0373 -2.1654 2.4410 H 1 UNL1 0.3073 11 H 2.9815 -1.6905 0.7462 H 1 UNL1 0.3242 12 C -1.2643 -2.1710 -1.2855 C.3 1 UNL1 -0.3139 13 C -3.8293 -1.4274 1.3106 C.3 1 UNL1 -0.0898 14 C -5.1599 -2.1174 0.9489 C.3 1 UNL1 -0.2792 15 C 3.5626 3.0726 -0.0756 C.3 1 UNL1 -0.1106 16 C 4.8379 2.2959 -0.5115 C.3 1 UNL1 -0.2937 17 C -6.0220 -1.3128 -0.0310 C.3 1 UNL1 -0.2380 18 C -5.3421 -1.0773 -1.3920 C.3 1 UNL1 -0.2699 19 O -0.5351 -1.9486 1.6301 O.3 1 UNL1 -0.5550 20 C 2.2935 1.0545 0.1285 C.2 1 UNL1 0.1915 21 C 3.5301 0.2815 0.1638 C.ar 1 UNL1 -0.0266 22 C 4.7568 0.8782 -0.1135 C.ar 1 UNL1 -0.0597 23 C -3.6212 -2.9151 -1.5981 C.2 1 UNL1 -0.2131 24 C -4.7713 -2.3362 -1.9558 C.2 1 UNL1 -0.1160 25 C 1.0978 0.0495 -2.2774 C.3 1 UNL1 -0.3091 26 C 0.4755 1.4068 -2.6484 C.3 1 UNL1 -0.1043 27 C 5.7582 -0.1295 0.0383 C.ar 1 UNL1 -0.1009 28 C 5.0701 -1.3339 0.4175 C.ar 1 UNL1 0.1226 29 N 2.3092 2.3370 0.0119 N.2 1 UNL1 -0.3737 30 N 3.7068 -1.0643 0.4797 N.ar 1 UNL1 -0.3487 31 N -2.9649 -1.2311 0.1386 N.3 1 UNL1 -0.4720 32 C -1.5757 0.1937 -2.1363 C.3 1 UNL1 -0.1209 33 C -1.5116 -0.1645 2.9356 C.3 1 UNL1 -0.3355 34 C -1.8783 1.3286 2.9998 C.3 1 UNL1 -0.2649 35 C -1.2672 2.5057 -1.3050 C.3 1 UNL1 -0.1065 36 C -2.7078 3.0365 -1.4771 C.3 1 UNL1 -0.2815 37 C -3.6744 2.5505 -0.3937 C.3 1 UNL1 -0.2761 38 C -3.3396 3.1491 0.9834 C.3 1 UNL1 -0.2768 39 C 1.0237 0.3062 0.2461 C.2 1 UNL1 0.0113 40 C 0.3951 0.2400 1.4219 C.2 1 UNL1 -0.2654 41 C -3.3542 1.5497 2.9320 C.2 1 UNL1 -0.1794 42 C -3.9870 2.3414 2.0601 C.2 1 UNL1 -0.1537 43 N -0.9745 1.5137 -2.3668 N.3 1 UNL1 -0.4308 44 H -2.1174 0.6629 0.3558 H 1 UNL1 0.1683 45 H 1.0385 -1.5105 -0.7951 H 1 UNL1 0.1554 46 H -2.4575 -3.3227 0.1554 H 1 UNL1 0.1273 47 H -1.3068 -2.3777 -2.3645 H 1 UNL1 0.1445 48 H -0.4757 -2.8215 -0.8684 H 1 UNL1 0.1489 49 H -1.5069 -0.3563 -3.1034 H 1 UNL1 0.1434 50 H -2.6663 0.3244 -1.9529 H 1 UNL1 0.1576 51 H 0.7563 0.7726 2.2978 H 1 UNL1 0.1660 52 H 2.1998 0.1405 -2.2543 H 1 UNL1 0.1436 53 H 0.8790 -0.6904 -3.0723 H 1 UNL1 0.1471 54 H -2.3899 -0.7968 3.1489 H 1 UNL1 0.1574 55 H -0.8007 -0.4033 3.7514 H 1 UNL1 0.1405 56 H -4.0528 -0.4164 1.7253 H 1 UNL1 0.1468 57 H -3.3287 -2.0291 2.1044 H 1 UNL1 0.1127 58 H -3.3164 -3.8456 -2.0853 H 1 UNL1 0.1335 59 H 1.0397 2.2244 -2.1496 H 1 UNL1 0.1429 60 H 0.5837 1.5771 -3.7444 H 1 UNL1 0.1322 61 H -4.9616 -3.1235 0.5324 H 1 UNL1 0.1472 62 H -5.7288 -2.2855 1.8832 H 1 UNL1 0.1245 63 H -1.4947 1.7645 3.9477 H 1 UNL1 0.1461 64 H -1.3487 1.8910 2.2008 H 1 UNL1 0.1590 65 H -0.5565 3.3558 -1.4118 H 1 UNL1 0.1368 66 H -1.0952 2.1068 -0.2843 H 1 UNL1 0.1274 67 H -5.3923 -2.7978 -2.7256 H 1 UNL1 0.1247 68 H 3.7342 3.5378 0.9253 H 1 UNL1 0.1544 69 H 3.3834 3.9140 -0.7856 H 1 UNL1 0.1555 70 H 4.9619 2.3643 -1.6149 H 1 UNL1 0.1610 71 H 5.7346 2.7846 -0.0823 H 1 UNL1 0.1557 72 H -6.9801 -1.8433 -0.1873 H 1 UNL1 0.1222 73 H -6.2771 -0.3334 0.4160 H 1 UNL1 0.1291 74 H -6.0706 -0.6284 -2.0935 H 1 UNL1 0.1229 75 H -4.5362 -0.3171 -1.2701 H 1 UNL1 0.1776 76 H -3.9182 1.0032 3.6895 H 1 UNL1 0.1376 77 H -2.6899 4.1408 -1.4941 H 1 UNL1 0.1296 78 H -3.0862 2.7356 -2.4764 H 1 UNL1 0.1583 79 H 7.6833 0.7506 -0.3811 H 1 UNL1 0.1513 80 H 5.2257 -3.4335 0.9454 H 1 UNL1 0.1597 81 H -5.0737 2.4336 2.0867 H 1 UNL1 0.1372 82 H 8.9043 -1.3794 0.0493 H 1 UNL1 0.1507 83 H -4.7123 2.8100 -0.6721 H 1 UNL1 0.1330 84 H -3.6609 1.4407 -0.3415 H 1 UNL1 0.1600 85 H 7.7073 -3.4201 0.6973 H 1 UNL1 0.1476 86 H -2.2405 3.2094 1.1187 H 1 UNL1 0.1498 87 H -3.6870 4.2004 1.0320 H 1 UNL1 0.1381 @BOND 1 60 26 1 2 49 32 1 3 53 25 1 4 67 24 1 5 26 43 1 6 26 25 1 7 26 59 1 8 78 36 1 9 43 32 1 10 43 35 1 11 47 12 1 12 25 52 1 13 25 3 1 14 32 50 1 15 32 1 1 16 74 18 1 17 58 23 1 18 24 23 2 19 24 18 1 20 70 16 1 21 23 5 1 22 77 36 1 23 36 35 1 24 36 37 1 25 65 35 1 26 18 75 1 27 18 17 1 28 35 66 1 29 12 1 1 30 12 48 1 31 12 5 1 32 1 3 1 33 1 2 1 34 3 45 1 35 3 39 1 36 69 15 1 37 83 37 1 38 5 31 1 39 5 46 1 40 16 22 1 41 16 71 1 42 16 15 1 43 37 84 1 44 37 38 1 45 79 6 1 46 72 17 1 47 22 27 ar 48 22 21 ar 49 6 27 ar 50 6 8 ar 51 15 29 1 52 15 68 1 53 17 73 1 54 17 14 1 55 29 20 2 56 27 28 ar 57 82 8 1 58 20 21 1 59 20 39 1 60 31 2 1 61 31 13 1 62 8 9 ar 63 21 30 ar 64 39 40 2 65 2 44 1 66 2 4 1 67 28 30 ar 68 28 7 ar 69 30 11 1 70 9 7 ar 71 9 85 1 72 61 14 1 73 7 80 1 74 14 13 1 75 14 62 1 76 38 87 1 77 38 86 1 78 38 42 1 79 13 56 1 80 13 57 1 81 40 4 1 82 40 51 1 83 4 19 1 84 4 33 1 85 19 10 1 86 42 81 1 87 42 41 2 88 64 34 1 89 41 34 1 90 41 76 1 91 33 34 1 92 33 54 1 93 33 55 1 94 34 63 1