@MOLECULE anacetrapib 69 72 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.9705 -0.2176 0.2545 C.3 1 UNL1 0.0627 2 C -0.0229 0.7580 -0.5261 C.3 1 UNL1 0.0643 3 C -3.0025 1.0319 0.9815 C.ar 1 UNL1 -0.0736 4 C -3.2151 -0.5699 -0.8168 C.ar 1 UNL1 -0.0357 5 C -5.1572 0.6840 -0.0774 C.ar 1 UNL1 -0.0369 6 C 3.2407 2.1050 -1.0507 C.ar 1 UNL1 -0.0972 7 C 4.2042 0.6717 1.1297 C.ar 1 UNL1 -0.1751 8 C 2.2471 -1.7344 1.4997 C.ar 1 UNL1 -0.0776 9 C 4.5499 2.0110 0.9826 C.ar 1 UNL1 -0.0776 10 C 3.2275 -3.7125 -0.2318 C.ar 1 UNL1 -0.3375 11 C 2.0000 0.1416 -1.9488 C.3 1 UNL1 -0.0587 12 C -0.7471 1.8524 -1.3025 C.3 1 UNL1 -0.4582 13 C 1.7525 -3.0894 4.2235 C.3 1 UNL1 -0.4483 14 C -0.3116 -2.6909 2.8181 C.3 1 UNL1 -0.4499 15 C 4.7777 -2.8201 -2.4109 C.3 1 UNL1 -0.2025 16 C -2.4292 0.0883 0.1297 C.ar 1 UNL1 -0.0585 17 C 2.8925 0.7619 -0.9044 C.ar 1 UNL1 -0.0763 18 C 3.3788 0.0395 0.1931 C.ar 1 UNL1 0.0787 19 C 3.0413 -1.3679 0.4149 C.ar 1 UNL1 -0.1973 20 C -4.5733 -0.2666 -0.9138 C.ar 1 UNL1 -0.1497 21 C -4.3620 1.3256 0.8706 C.ar 1 UNL1 -0.1478 22 C 4.0594 2.7255 -0.1084 C.ar 1 UNL1 -0.1494 23 C 3.5328 -2.3696 -0.4439 C.ar 1 UNL1 0.2826 24 C 1.9066 -3.0662 1.7421 C.ar 1 UNL1 -0.1272 25 C 2.4126 -4.0228 0.8551 C.ar 1 UNL1 0.2561 26 O 0.6159 -2.4740 -1.8252 O.2 1 UNL1 -0.4540 27 O 4.3145 -1.8877 -1.4406 O.3 1 UNL1 -0.3089 28 C 0.2595 -1.4823 -1.2525 C.2 1 UNL1 0.6930 29 C 1.0320 -3.4285 2.9104 C.3 1 UNL1 -0.0433 30 O -0.7419 -1.5191 -0.2983 O.3 1 UNL1 -0.3937 31 F -5.3291 -2.3184 -1.8365 F 1 UNL1 -0.1889 32 F -6.6839 -0.7137 -1.9677 F 1 UNL1 -0.1950 33 F -4.9759 -0.7426 -3.1986 F 1 UNL1 -0.1949 34 F -4.4228 3.5745 1.6119 F 1 UNL1 -0.1997 35 F -6.2514 2.5360 1.7294 F 1 UNL1 -0.1913 36 F -4.7077 2.0953 3.0891 F 1 UNL1 -0.1989 37 F 3.3153 4.9548 -0.4235 F 1 UNL1 -0.2079 38 F 5.1013 4.7459 0.6657 F 1 UNL1 -0.2008 39 F 5.0973 4.4154 -1.4128 F 1 UNL1 -0.2002 40 F 2.1252 -5.3001 1.0444 F 1 UNL1 -0.1636 41 C -5.3819 -0.9919 -1.9531 C.3 1 UNL1 0.5431 42 C -4.9347 2.3571 1.8010 C.3 1 UNL1 0.5434 43 C 4.3923 4.1745 -0.3065 C.3 1 UNL1 0.5501 44 N 0.6514 -0.1608 -1.4658 N.am 1 UNL1 -0.5228 45 H -0.6605 -0.3121 1.3220 H 1 UNL1 0.1566 46 H 0.7079 1.2224 0.1844 H 1 UNL1 0.1490 47 H 1.8858 0.8210 -2.8316 H 1 UNL1 0.1588 48 H 2.4660 -0.7977 -2.3508 H 1 UNL1 0.1863 49 H -2.3848 1.5372 1.7290 H 1 UNL1 0.1718 50 H -2.7559 -1.3230 -1.4717 H 1 UNL1 0.1956 51 H -6.2220 0.9220 -0.1628 H 1 UNL1 0.1860 52 H 2.8669 2.6680 -1.9099 H 1 UNL1 0.1691 53 H 4.5876 0.0998 1.9762 H 1 UNL1 0.1712 54 H 1.8805 -0.9586 2.1747 H 1 UNL1 0.1598 55 H 5.2021 2.4773 1.7235 H 1 UNL1 0.1703 56 H -1.4460 1.4373 -2.0419 H 1 UNL1 0.1689 57 H -1.3113 2.5161 -0.6378 H 1 UNL1 0.1560 58 H -0.0351 2.4751 -1.8608 H 1 UNL1 0.1607 59 H 3.5890 -4.4939 -0.8953 H 1 UNL1 0.1923 60 H 0.8115 -4.5267 2.9138 H 1 UNL1 0.1508 61 H 1.1499 -3.3833 5.0895 H 1 UNL1 0.1447 62 H 2.7113 -3.6161 4.2931 H 1 UNL1 0.1484 63 H 1.9579 -2.0182 4.3124 H 1 UNL1 0.1423 64 H -0.7475 -2.8017 1.8143 H 1 UNL1 0.1648 65 H -1.0337 -3.0986 3.5339 H 1 UNL1 0.1466 66 H -0.2081 -1.6236 3.0291 H 1 UNL1 0.1336 67 H 5.3314 -2.1713 -3.1036 H 1 UNL1 0.1548 68 H 5.4495 -3.5537 -1.9544 H 1 UNL1 0.1390 69 H 3.9376 -3.3036 -2.9222 H 1 UNL1 0.1474 @BOND 1 33 41 1 2 67 15 1 3 69 15 1 4 47 11 1 5 15 68 1 6 15 27 1 7 48 11 1 8 56 12 1 9 32 41 1 10 41 31 1 11 41 20 1 12 11 44 1 13 11 17 1 14 52 6 1 15 58 12 1 16 26 28 2 17 50 4 1 18 44 28 am 19 44 2 1 20 27 23 1 21 39 43 1 22 12 57 1 23 12 2 1 24 28 30 1 25 6 17 ar 26 6 22 ar 27 20 4 ar 28 20 5 ar 29 17 18 ar 30 59 10 1 31 4 16 ar 32 2 46 1 33 2 1 1 34 23 10 ar 35 23 19 ar 36 37 43 1 37 43 22 1 38 43 38 1 39 30 1 1 40 10 25 ar 41 51 5 1 42 22 9 ar 43 5 21 ar 44 16 1 1 45 16 3 ar 46 18 19 1 47 18 7 ar 48 1 45 1 49 19 8 ar 50 25 40 1 51 25 24 ar 52 21 3 ar 53 21 42 1 54 3 49 1 55 9 7 ar 56 9 55 1 57 7 53 1 58 8 24 ar 59 8 54 1 60 34 42 1 61 35 42 1 62 24 29 1 63 42 36 1 64 64 14 1 65 14 29 1 66 14 66 1 67 14 65 1 68 29 60 1 69 29 13 1 70 13 62 1 71 13 63 1 72 13 61 1