@MOLECULE gosogliptin 50 53 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.9848 -1.4885 1.0254 C.3 1 UNL1 -0.0274 2 C 0.4564 -1.2802 0.7456 C.3 1 UNL1 0.0445 3 C 6.3636 1.9502 0.9306 C.ar 1 UNL1 0.1634 4 C 7.0616 -0.2042 0.1797 C.ar 1 UNL1 0.1639 5 C 7.3582 0.9652 0.8913 C.ar 1 UNL1 -0.4133 6 H -1.9927 -3.4206 0.2431 H 1 UNL1 0.2844 7 C 4.9740 0.6396 -0.3906 C.ar 1 UNL1 0.4928 8 O -3.3646 -2.0171 -0.8735 O.2 1 UNL1 -0.5295 9 C -0.8455 -0.4534 0.9180 C.3 1 UNL1 -0.3158 10 C -4.8121 0.2660 -0.9462 C.3 1 UNL1 -0.1382 11 C -3.7757 0.9227 1.1545 C.3 1 UNL1 -0.0561 12 C -0.0537 -2.6435 0.2023 C.3 1 UNL1 -0.1357 13 C -5.2290 1.4280 1.2284 C.3 1 UNL1 -0.3695 14 C 2.5431 -1.4826 -0.5217 C.3 1 UNL1 -0.1531 15 C 1.8107 0.7002 0.2678 C.3 1 UNL1 -0.1517 16 C 3.4037 -0.7977 -1.6099 C.3 1 UNL1 -0.0885 17 C 2.6752 1.3815 -0.8203 C.3 1 UNL1 -0.0908 18 C -3.0795 -1.2084 -0.0123 C.2 1 UNL1 0.5283 19 F -5.9773 2.3531 -0.8425 F 1 UNL1 -0.2173 20 F -7.0359 0.7013 -0.1598 F 1 UNL1 -0.2131 21 N 5.1811 1.8018 0.3157 N.ar 1 UNL1 -0.5221 22 N 5.8910 -0.3845 -0.4484 N.ar 1 UNL1 -0.5200 23 N 1.3634 -0.6268 -0.2309 N.3 1 UNL1 -0.4365 24 N 3.8348 0.5419 -1.1707 N.pl3 1 UNL1 -0.3620 25 C -5.7911 1.1976 -0.1870 C.3 1 UNL1 0.4006 26 N -3.6971 0.0313 -0.0150 N.am 1 UNL1 -0.5022 27 N -1.3891 -2.8292 0.8219 N.3 1 UNL1 -0.5211 28 H -2.4401 -1.5000 2.0498 H 1 UNL1 0.1619 29 H 0.9448 -1.4301 1.7391 H 1 UNL1 0.1267 30 H -0.9901 0.2094 0.0412 H 1 UNL1 0.1750 31 H -0.7971 0.1907 1.8069 H 1 UNL1 0.1417 32 H -5.2869 -0.6943 -1.2640 H 1 UNL1 0.1926 33 H -4.4152 0.7343 -1.8771 H 1 UNL1 0.1794 34 H -3.0663 1.7685 0.9991 H 1 UNL1 0.1521 35 H -3.4770 0.4061 2.0886 H 1 UNL1 0.1427 36 H -0.0900 -2.6333 -0.9073 H 1 UNL1 0.1440 37 H 0.5858 -3.4881 0.5266 H 1 UNL1 0.1479 38 H -5.8120 0.8709 1.9873 H 1 UNL1 0.1781 39 H -5.2805 2.4869 1.5393 H 1 UNL1 0.1774 40 H 2.1932 -2.4618 -0.9117 H 1 UNL1 0.1522 41 H 3.1618 -1.6889 0.3770 H 1 UNL1 0.1294 42 H 2.3810 0.6355 1.2186 H 1 UNL1 0.1272 43 H 0.9193 1.3327 0.4620 H 1 UNL1 0.1478 44 H 4.2851 -1.4301 -1.8639 H 1 UNL1 0.1757 45 H 2.8100 -0.6649 -2.5448 H 1 UNL1 0.1650 46 H 2.0783 1.5278 -1.7512 H 1 UNL1 0.1651 47 H 3.0085 2.3878 -0.4787 H 1 UNL1 0.1734 48 H 6.4983 2.8945 1.4755 H 1 UNL1 0.1740 49 H 7.7719 -1.0393 0.1063 H 1 UNL1 0.1750 50 H 8.3066 1.0981 1.3922 H 1 UNL1 0.1816 @BOND 1 45 16 1 2 33 10 1 3 44 16 1 4 46 17 1 5 16 24 1 6 16 14 1 7 32 10 1 8 24 17 1 9 24 7 1 10 10 25 1 11 10 26 1 12 40 14 1 13 36 12 1 14 8 18 2 15 19 25 1 16 17 47 1 17 17 15 1 18 14 23 1 19 14 41 1 20 22 7 ar 21 22 4 ar 22 7 21 ar 23 23 15 1 24 23 2 1 25 25 20 1 26 25 13 1 27 26 18 am 28 26 11 1 29 18 1 1 30 30 9 1 31 49 4 1 32 4 5 ar 33 12 37 1 34 12 2 1 35 12 27 1 36 6 27 1 37 15 43 1 38 15 42 1 39 21 3 ar 40 2 9 1 41 2 29 1 42 27 1 1 43 5 3 ar 44 5 50 1 45 9 1 1 46 9 31 1 47 3 48 1 48 34 11 1 49 1 28 1 50 11 13 1 51 11 35 1 52 13 39 1 53 13 38 1