@MOLECULE 4'-(4,4-difluoro-5-(2-(4-dimethylaminopiperidino)-2-oxoethylidene)-2,3,4,5-tetrahydro-1h-1-benzoazepine-1-carbonyl)-2-phenylbenzanilide 86 91 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.1101 0.1361 -2.1571 C.ar 1 UNL1 -0.1138 2 C 0.5627 -2.0449 -1.6473 C.ar 1 UNL1 -0.1795 3 C 0.0529 -0.0430 -2.9009 C.ar 1 UNL1 -0.1654 4 C 0.8875 -1.1292 -2.6423 C.ar 1 UNL1 -0.1187 5 C 2.2272 -2.4770 1.5609 C.ar 1 UNL1 -0.0532 6 C 0.7839 -0.5384 1.4219 C.ar 1 UNL1 -0.0529 7 C 3.3479 -1.6552 1.5720 C.ar 1 UNL1 -0.2331 8 C 1.8925 0.2951 1.4252 C.ar 1 UNL1 -0.2713 9 C 7.2748 2.0799 1.9631 C.ar 1 UNL1 -0.0909 10 C 7.6342 2.5373 -0.7723 C.ar 1 UNL1 -0.1647 11 C 5.0632 1.4050 -2.1842 C.ar 1 UNL1 -0.1532 12 C 6.1352 -0.6101 -1.3765 C.ar 1 UNL1 -0.1385 13 C 8.1784 3.0481 1.5287 C.ar 1 UNL1 -0.1614 14 C 8.3564 3.2741 0.1645 C.ar 1 UNL1 -0.1108 15 C 4.3249 0.6449 -3.0882 C.ar 1 UNL1 -0.1426 16 C 5.3959 -1.3649 -2.2828 C.ar 1 UNL1 -0.1327 17 C 4.4926 -0.7380 -3.1397 C.ar 1 UNL1 -0.1453 18 C -8.5810 3.2544 -1.5356 C.3 1 UNL1 -0.2764 19 C -8.1614 0.8789 -1.2929 C.3 1 UNL1 -0.2751 20 H 4.0471 1.5689 1.0408 H 1 UNL1 0.3169 21 C 0.9532 -1.9229 1.4450 C.ar 1 UNL1 -0.1860 22 C 3.1844 -0.2666 1.4668 C.ar 1 UNL1 0.2600 23 C 6.5517 1.3491 1.0254 C.ar 1 UNL1 -0.1545 24 C 6.7263 1.5664 -0.3458 C.ar 1 UNL1 0.0199 25 C 5.9671 0.7764 -1.3252 C.ar 1 UNL1 -0.0433 26 O -0.5481 -3.6174 2.1996 O.2 1 UNL1 -0.4929 27 O -4.1997 -0.2846 2.2023 O.2 1 UNL1 -0.5062 28 O 5.9848 -0.7936 1.8910 O.2 1 UNL1 -0.4732 29 C -3.3999 -2.8476 0.4303 C.3 1 UNL1 -0.3691 30 C -2.1381 -3.6014 -0.0142 C.3 1 UNL1 -0.0405 31 C -5.7646 1.9264 2.3086 C.3 1 UNL1 -0.0782 32 C -4.5263 2.7533 0.3610 C.3 1 UNL1 -0.0720 33 C -6.9770 1.5731 1.4338 C.3 1 UNL1 -0.3285 34 C -5.6997 2.4279 -0.5784 C.3 1 UNL1 -0.3729 35 C -0.2129 -2.8324 1.3404 C.2 1 UNL1 0.6006 36 C -3.8915 0.6186 1.4509 C.2 1 UNL1 0.5772 37 C 5.6166 0.2798 1.4787 C.2 1 UNL1 0.5904 38 C -7.0347 2.5038 0.2024 C.3 1 UNL1 0.0632 39 C -2.6395 -0.5519 -0.3295 C.2 1 UNL1 -0.0238 40 C -1.4440 -0.7666 -1.1473 C.ar 1 UNL1 -0.0808 41 C -0.6063 -1.8679 -0.8965 C.ar 1 UNL1 0.1997 42 C -2.7434 0.4757 0.5165 C.2 1 UNL1 -0.2485 43 N 4.2693 0.6264 1.3517 N.am 1 UNL1 -0.5697 44 F -3.8242 -1.9911 -1.7522 F 1 UNL1 -0.2218 45 F -4.9174 -1.1437 -0.2109 F 1 UNL1 -0.2189 46 N -8.2416 2.1727 -0.5860 N.3 1 UNL1 -0.4111 47 C -3.6919 -1.6382 -0.4601 C.3 1 UNL1 0.4200 48 N -0.9092 -2.8108 0.1281 N.am 1 UNL1 -0.5220 49 N -4.5084 1.8679 1.5359 N.am 1 UNL1 -0.4692 50 H -4.2617 -3.5470 0.4500 H 1 UNL1 0.1792 51 H -3.2905 -2.5005 1.4890 H 1 UNL1 0.2122 52 H -2.0294 -4.5259 0.6112 H 1 UNL1 0.1760 53 H -2.2233 -3.9428 -1.0707 H 1 UNL1 0.1489 54 H -1.9620 1.2301 0.6218 H 1 UNL1 0.1821 55 H -1.7653 0.9822 -2.3620 H 1 UNL1 0.1578 56 H 1.2151 -2.8931 -1.4413 H 1 UNL1 0.1723 57 H 0.3111 0.6659 -3.6843 H 1 UNL1 0.1513 58 H 1.8024 -1.2614 -3.2188 H 1 UNL1 0.1529 59 H 2.3455 -3.5604 1.6370 H 1 UNL1 0.1656 60 H -0.2211 -0.1125 1.3919 H 1 UNL1 0.1614 61 H 4.3412 -2.1007 1.6551 H 1 UNL1 0.1993 62 H 1.7604 1.3725 1.3893 H 1 UNL1 0.1597 63 H -5.8611 2.9505 2.7296 H 1 UNL1 0.1378 64 H -5.6959 1.2245 3.1743 H 1 UNL1 0.1717 65 H -3.5614 2.6884 -0.1859 H 1 UNL1 0.1418 66 H -4.6076 3.8022 0.7296 H 1 UNL1 0.1433 67 H -7.1692 3.5570 0.5706 H 1 UNL1 0.1323 68 H 7.1401 1.8887 3.0288 H 1 UNL1 0.1658 69 H -6.9188 0.5118 1.1245 H 1 UNL1 0.1643 70 H -7.9158 1.6611 2.0114 H 1 UNL1 0.1608 71 H -5.7129 3.1273 -1.4301 H 1 UNL1 0.1435 72 H -5.5703 1.4201 -1.0130 H 1 UNL1 0.1632 73 H 7.7810 2.7088 -1.8378 H 1 UNL1 0.1622 74 H 4.9348 2.4845 -2.1440 H 1 UNL1 0.1523 75 H 6.8385 -1.0987 -0.6989 H 1 UNL1 0.1717 76 H 8.7485 3.6239 2.2556 H 1 UNL1 0.1559 77 H 9.0668 4.0284 -0.1728 H 1 UNL1 0.1521 78 H 3.6176 1.1334 -3.7553 H 1 UNL1 0.1485 79 H 5.5217 -2.4463 -2.3164 H 1 UNL1 0.1561 80 H 3.9231 -1.3306 -3.8529 H 1 UNL1 0.1479 81 H -7.8252 3.4351 -2.3132 H 1 UNL1 0.1159 82 H -9.5353 3.0065 -2.0304 H 1 UNL1 0.1475 83 H -8.7427 4.1903 -0.9765 H 1 UNL1 0.1412 84 H -7.8869 0.0800 -0.5836 H 1 UNL1 0.1522 85 H -9.1639 0.6328 -1.6831 H 1 UNL1 0.1474 86 H -7.4473 0.8552 -2.1291 H 1 UNL1 0.1202 @BOND 1 80 17 1 2 78 15 1 3 57 3 1 4 58 4 1 5 17 15 ar 6 17 16 ar 7 15 11 ar 8 3 4 ar 9 3 1 ar 10 4 2 ar 11 55 1 1 12 79 16 1 13 81 18 1 14 16 12 ar 15 11 74 1 16 11 25 ar 17 1 40 ar 18 86 19 1 19 82 18 1 20 73 10 1 21 44 47 1 22 85 19 1 23 2 56 1 24 2 41 ar 25 18 83 1 26 18 46 1 27 71 34 1 28 12 25 ar 29 12 75 1 30 25 24 1 31 19 46 1 32 19 84 1 33 40 41 ar 34 40 39 1 35 53 30 1 36 72 34 1 37 41 48 1 38 10 24 ar 39 10 14 ar 40 46 38 1 41 34 38 1 42 34 32 1 43 47 39 1 44 47 45 1 45 47 29 1 46 24 23 ar 47 39 42 2 48 65 32 1 49 77 14 1 50 30 48 1 51 30 29 1 52 30 52 1 53 48 35 am 54 14 13 ar 55 38 67 1 56 38 33 1 57 32 66 1 58 32 49 1 59 29 50 1 60 29 51 1 61 42 54 1 62 42 36 1 63 23 37 1 64 23 9 ar 65 20 43 1 66 69 33 1 67 35 21 1 68 35 26 2 69 43 22 1 70 43 37 am 71 62 8 1 72 60 6 1 73 6 8 ar 74 6 21 ar 75 8 22 ar 76 33 70 1 77 33 31 1 78 21 5 ar 79 36 49 am 80 36 27 2 81 22 7 ar 82 37 28 2 83 13 9 ar 84 13 76 1 85 49 31 1 86 5 7 ar 87 5 59 1 88 7 61 1 89 9 68 1 90 31 63 1 91 31 64 1