@MOLECULE evacetrapib 45 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.3231 -1.0173 -0.3621 C.ar 1 UNL1 -0.2011 2 C -5.4052 -0.5000 0.3030 C.ar 1 UNL1 0.0350 3 C -5.8208 0.4226 1.2003 C.ar 1 UNL1 -0.1180 4 C -4.5403 0.8704 1.3539 C.ar 1 UNL1 0.1745 5 C -3.2694 0.6890 0.9520 C.ar 1 UNL1 -0.3114 6 C -3.1402 -0.3579 -0.0145 C.ar 1 UNL1 0.0989 7 C -1.9145 1.2733 1.2800 C.3 1 UNL1 0.3614 8 N -1.0628 0.5533 0.5094 N.3 1 UNL1 -0.4226 9 C 0.3501 0.6860 0.5075 C.3 1 UNL1 -0.1536 10 C 1.0348 -0.1478 1.3118 C.1 1 UNL1 0.5290 11 C 1.6440 -0.9387 2.0876 C.1 1 UNL1 -0.6986 12 C 2.2689 -1.7532 2.8889 C.3 1 UNL1 0.5771 13 N 3.1902 0.9010 0.1001 N.pl3 1 UNL1 -0.3260 14 C 2.3473 1.7738 -0.5863 C.ar 1 UNL1 0.1147 15 C 0.9467 1.6659 -0.3538 C.ar 1 UNL1 0.1860 16 C 0.1663 2.5863 -1.0691 C.ar 1 UNL1 -0.3258 17 C 0.6161 3.5631 -1.9665 C.ar 1 UNL1 -0.1435 18 C 1.9666 3.6417 -2.1860 C.ar 1 UNL1 -0.2117 19 C 2.7889 2.7409 -1.4822 C.ar 1 UNL1 -0.2972 20 C 3.3827 3.7124 -2.4075 C.3 1 UNL1 0.3863 21 C -0.8173 3.4515 -1.6931 C.3 1 UNL1 0.4222 22 C 4.3856 0.6776 0.1056 C.3 1 UNL1 0.3564 23 C 5.6148 0.2365 0.3152 C.3 1 UNL1 -0.1237 24 C 6.6408 0.6760 1.2345 C.2 1 UNL1 0.0246 25 C 7.7900 0.2582 1.4380 C.2 1 UNL1 -0.1382 26 C 8.5616 -0.8262 0.8289 C.3 1 UNL1 0.2047 27 C 7.5079 -1.2611 -0.0905 C.2 1 UNL1 -0.1369 28 C 6.3597 -0.8414 -0.2962 C.2 1 UNL1 0.0136 29 C 10.0093 -1.0427 0.7745 C.2 1 UNL1 0.5345 30 O 9.2972 -1.7968 1.6589 O.3 1 UNL1 -0.3365 31 O 11.1206 -0.8965 0.4186 O.2 1 UNL1 -0.3119 32 C -1.6731 -0.4824 -0.4005 C.3 1 UNL1 0.4023 33 N -1.4374 -0.0707 -1.8816 N.2 1 UNL1 -0.1179 34 N -0.8123 -0.9184 -2.4833 N.2 1 UNL1 0.0924 35 N -0.5370 -2.0475 -1.5681 N.pl3 1 UNL1 -0.2652 36 N -1.0759 -1.7870 -0.3254 N.3 1 UNL1 -0.6193 37 C 0.0521 -3.1535 -1.8861 C.3 1 UNL1 0.6853 38 C -7.1314 0.8067 1.7749 C.3 1 UNL1 0.5731 39 F -8.0735 -0.1206 1.6313 F 1 UNL1 -0.1672 40 F -7.0797 1.0584 3.0818 F 1 UNL1 -0.1811 41 F -7.6402 1.9117 1.2311 F 1 UNL1 -0.1834 42 C -4.4191 -2.1658 -1.3078 C.3 1 UNL1 0.5711 43 F -3.7031 -2.0003 -2.4218 F 1 UNL1 -0.2097 44 F -3.9843 -3.3163 -0.7985 F 1 UNL1 -0.1791 45 F -5.6528 -2.4181 -1.7340 F 1 UNL1 -0.1635 @BOND 1 34 33 2 2 34 35 1 3 43 42 1 4 20 18 1 5 20 19 1 6 18 17 ar 7 18 19 ar 8 17 21 1 9 17 16 ar 10 37 35 1 11 33 32 1 12 45 42 1 13 21 16 1 14 35 36 1 15 19 14 ar 16 42 44 1 17 42 1 1 18 16 15 ar 19 14 15 ar 20 14 13 1 21 32 36 1 22 32 6 1 23 32 8 1 24 1 6 ar 25 1 2 ar 26 15 9 1 27 28 27 2 28 28 23 1 29 27 26 1 30 6 5 ar 31 13 22 1 32 22 23 1 33 2 3 ar 34 23 24 1 35 31 29 2 36 9 8 1 37 9 10 1 38 8 7 1 39 29 26 1 40 29 30 1 41 26 25 1 42 26 30 1 43 5 7 1 44 5 4 ar 45 3 4 ar 46 3 38 1 47 41 38 1 48 24 25 2 49 10 11 3 50 39 38 1 51 38 40 1 52 11 12 1