@MOLECULE (4,6-dimethyl-5-pyrimidinyl)(4-{(3s)-4-[(1r,2r)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1h-inden-1-yl]-3-methyl-1-piperazinyl}-4-methyl-1-piperidinyl)methanone 80 84 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.3779 -4.4981 0.1804 F 1 UNL11 -0.2047 2 F -7.1025 -3.3771 0.6240 F 1 UNL11 -0.2033 3 F -6.4036 -3.5073 -1.3607 F 1 UNL11 -0.2064 4 O -4.5499 3.5141 0.6108 O.3 1 UNL11 -0.4229 5 O 5.1292 -2.0497 -1.7500 O.2 1 UNL11 -0.5150 6 N 0.9800 1.3416 -0.7930 N.3 1 UNL11 -0.4654 7 N -1.7371 1.7716 -0.0158 N.3 1 UNL11 -0.4728 8 N 3.6248 -0.9682 -0.4453 N.am 1 UNL11 -0.4723 9 N 7.0604 -1.5534 2.3390 N.ar 1 UNL11 -0.4798 10 N 8.0476 -0.0322 0.7781 N.ar 1 UNL11 -0.4773 11 C 2.3261 1.5127 -1.4001 C.3 1 UNL11 0.2481 12 C -0.6564 1.9632 0.9735 C.3 1 UNL11 0.0791 13 C 0.6258 2.3888 0.1942 C.3 1 UNL11 -0.1263 14 C -3.0718 1.5812 0.5673 C.3 1 UNL11 -0.0165 15 C -0.1178 1.2507 -1.7860 C.3 1 UNL11 -0.1145 16 C 3.4095 1.5032 -0.2844 C.3 1 UNL11 -0.3335 17 C 2.6328 0.3065 -2.3306 C.3 1 UNL11 -0.3335 18 C -1.3906 0.7737 -1.0470 C.3 1 UNL11 -0.1037 19 C -4.0669 2.5032 -0.2433 C.3 1 UNL11 0.1127 20 C 2.4676 2.8167 -2.2136 C.3 1 UNL11 -0.5166 21 C 3.3995 0.1603 0.4693 C.3 1 UNL11 -0.0732 22 C 2.6333 -1.0124 -1.5363 C.3 1 UNL11 -0.0569 23 C -3.6915 0.2083 0.4751 C.ar 1 UNL11 -0.0271 24 C -5.3056 1.6417 -0.5865 C.3 1 UNL11 -0.3199 25 C -0.3490 0.7602 1.8762 C.3 1 UNL11 -0.4923 26 C -4.9406 0.2570 -0.1717 C.ar 1 UNL11 -0.0005 27 C -3.1951 -0.9916 0.9520 C.ar 1 UNL11 -0.1733 28 C -5.6867 -0.8927 -0.3596 C.ar 1 UNL11 -0.1194 29 C 4.9143 -1.3989 -0.7461 C.2 1 UNL11 0.5944 30 C -5.1665 -2.1064 0.1088 C.ar 1 UNL11 -0.1288 31 C -3.9405 -2.1608 0.7634 C.ar 1 UNL11 -0.0979 32 C -3.6842 4.6420 0.7190 C.3 1 UNL11 -0.0135 33 C 5.9875 -1.1307 0.2410 C.ar 1 UNL11 -0.3701 34 C -5.9848 -3.3463 -0.1038 C.3 1 UNL11 0.5506 35 C -4.1369 5.3455 1.9928 C.3 1 UNL11 -0.4578 36 C 6.0425 -1.7925 1.4804 C.ar 1 UNL11 0.3206 37 C 7.0402 -0.2595 -0.0946 C.ar 1 UNL11 0.3205 38 C 5.0182 -2.7824 1.9051 C.3 1 UNL11 -0.4678 39 C 7.1043 0.4416 -1.4049 C.3 1 UNL11 -0.4672 40 C 8.0216 -0.6826 1.9620 C.ar 1 UNL11 0.2593 41 H -0.9631 2.8302 1.6199 H 1 UNL11 0.1302 42 H 0.4452 3.3769 -0.2820 H 1 UNL11 0.1247 43 H 1.4519 2.5162 0.9224 H 1 UNL11 0.1376 44 H -3.0833 1.9174 1.6382 H 1 UNL11 0.1685 45 H 0.1393 0.5068 -2.5679 H 1 UNL11 0.1389 46 H -0.3185 2.2177 -2.2949 H 1 UNL11 0.1278 47 H 1.9133 0.2467 -3.1637 H 1 UNL11 0.1447 48 H 4.4006 1.6748 -0.7423 H 1 UNL11 0.1469 49 H 3.2642 2.3357 0.4241 H 1 UNL11 0.1471 50 H 3.6210 0.4551 -2.8063 H 1 UNL11 0.1561 51 H -1.2158 -0.2408 -0.6264 H 1 UNL11 0.1343 52 H -2.2341 0.6965 -1.7666 H 1 UNL11 0.1417 53 H -3.5827 2.9339 -1.1398 H 1 UNL11 0.1386 54 H 3.4689 2.9131 -2.6450 H 1 UNL11 0.1567 55 H 1.7523 2.8514 -3.0414 H 1 UNL11 0.1526 56 H 2.2932 3.6996 -1.5915 H 1 UNL11 0.1508 57 H 1.6322 -1.1882 -1.0781 H 1 UNL11 0.1562 58 H 2.3998 0.0086 0.9488 H 1 UNL11 0.1676 59 H 4.1535 0.1631 1.2829 H 1 UNL11 0.1395 60 H 2.8531 -1.8751 -2.2066 H 1 UNL11 0.1653 61 H -6.1920 2.0153 -0.0279 H 1 UNL11 0.1858 62 H -5.5685 1.7133 -1.6554 H 1 UNL11 0.1625 63 H -1.2274 0.4496 2.4490 H 1 UNL11 0.1454 64 H 0.4437 0.9994 2.5927 H 1 UNL11 0.1505 65 H 0.0042 -0.0933 1.2810 H 1 UNL11 0.1681 66 H -2.2374 -1.0375 1.4674 H 1 UNL11 0.1659 67 H -6.6551 -0.8465 -0.8580 H 1 UNL11 0.1722 68 H -3.5398 -3.1025 1.1417 H 1 UNL11 0.1687 69 H -2.6295 4.3201 0.7742 H 1 UNL11 0.1235 70 H -3.8298 5.2651 -0.1809 H 1 UNL11 0.1160 71 H -3.5827 6.2746 2.1534 H 1 UNL11 0.1451 72 H -3.9956 4.7025 2.8705 H 1 UNL11 0.1553 73 H -5.2068 5.5879 1.9476 H 1 UNL11 0.1576 74 H 5.1009 -3.7096 1.3106 H 1 UNL11 0.1860 75 H 5.1312 -3.0701 2.9643 H 1 UNL11 0.1853 76 H 3.9922 -2.4053 1.7651 H 1 UNL11 0.1837 77 H 6.3274 1.2148 -1.4939 H 1 UNL11 0.1681 78 H 8.0779 0.9392 -1.5600 H 1 UNL11 0.1896 79 H 6.9614 -0.2692 -2.2405 H 1 UNL11 0.1937 80 H 8.8463 -0.4933 2.6681 H 1 UNL11 0.1959 @BOND 1 1 34 1 2 2 34 1 3 3 34 1 4 4 19 1 5 4 32 1 6 5 29 2 7 6 11 1 8 6 13 1 9 6 15 1 10 7 12 1 11 7 14 1 12 7 18 1 13 8 21 1 14 8 22 1 15 8 29 am 16 9 36 ar 17 9 40 ar 18 10 37 ar 19 10 40 ar 20 11 16 1 21 11 17 1 22 11 20 1 23 12 13 1 24 12 25 1 25 12 41 1 26 13 42 1 27 13 43 1 28 14 19 1 29 14 23 1 30 14 44 1 31 15 18 1 32 15 45 1 33 15 46 1 34 16 21 1 35 16 48 1 36 16 49 1 37 17 22 1 38 17 47 1 39 17 50 1 40 18 51 1 41 18 52 1 42 19 24 1 43 19 53 1 44 20 54 1 45 20 55 1 46 20 56 1 47 21 58 1 48 21 59 1 49 22 57 1 50 22 60 1 51 23 26 ar 52 23 27 ar 53 24 26 1 54 24 61 1 55 24 62 1 56 25 63 1 57 25 64 1 58 25 65 1 59 26 28 ar 60 27 31 ar 61 27 66 1 62 28 30 ar 63 28 67 1 64 29 33 1 65 30 31 ar 66 30 34 1 67 31 68 1 68 32 35 1 69 32 69 1 70 32 70 1 71 33 36 ar 72 33 37 ar 73 35 71 1 74 35 72 1 75 35 73 1 76 36 38 1 77 37 39 1 78 38 74 1 79 38 75 1 80 38 76 1 81 39 77 1 82 39 78 1 83 39 79 1 84 40 80 1