@MOLECULE bitopertin 49 51 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.7436 2.8339 -0.2200 S.O2 1 UNL111111 1.8189 2 F 3.3374 2.8095 -0.1039 F 1 UNL111111 -0.1295 3 F -2.7364 -5.1078 -0.1206 F 1 UNL111111 -0.1919 4 F -0.8851 -4.0718 -0.0727 F 1 UNL111111 -0.1891 5 F -2.5137 -3.3763 1.0889 F 1 UNL111111 -0.1431 6 F 8.1428 1.5654 -0.9716 F 1 UNL111111 -0.2034 7 F 8.3436 0.0005 0.4281 F 1 UNL111111 -0.1900 8 F 7.8292 -0.4270 -1.5716 F 1 UNL111111 -0.1937 9 O -2.1755 -1.1661 2.2953 O.2 1 UNL111111 -0.4727 10 O -2.0730 -1.7322 -0.9361 O.3 1 UNL111111 -0.3514 11 O -6.8405 2.6251 -1.1456 O.2 1 UNL111111 -0.8746 12 O -5.8817 3.0060 1.2126 O.2 1 UNL111111 -0.8581 13 N -0.7219 0.3886 1.5432 N.am 1 UNL111111 -0.4963 14 N 2.0474 0.4743 0.8374 N.pl3 1 UNL111111 -0.3832 15 N 4.1619 -0.6220 0.6193 N.ar 1 UNL111111 -0.4324 16 C 0.3214 -0.0543 2.4775 C.3 1 UNL111111 -0.0664 17 C -0.2458 1.3081 0.5102 C.3 1 UNL111111 -0.0726 18 C 1.5679 -0.6021 1.7339 C.3 1 UNL111111 -0.1119 19 C 1.0340 0.7818 -0.1936 C.3 1 UNL111111 -0.1179 20 C -1.9061 -0.3294 1.4607 C.2 1 UNL111111 0.5850 21 C 3.3765 0.5028 0.4534 C.ar 1 UNL111111 0.3720 22 C -2.8565 0.0557 0.3762 C.ar 1 UNL111111 -0.2268 23 C -2.9627 -0.7034 -0.7925 C.ar 1 UNL111111 0.2784 24 C -3.7231 1.1355 0.5472 C.ar 1 UNL111111 -0.0008 25 C 4.0269 1.6839 -0.0247 C.ar 1 UNL111111 -0.0479 26 C -4.6194 1.4766 -0.4635 C.ar 1 UNL111111 -0.4244 27 C -3.8655 -0.3779 -1.8080 C.ar 1 UNL111111 -0.2940 28 C -4.6943 0.7261 -1.6368 C.ar 1 UNL111111 -0.0116 29 C 5.3729 1.7081 -0.3865 C.ar 1 UNL111111 -0.0204 30 C -2.6503 -3.0080 -1.2788 C.3 1 UNL111111 -0.2487 31 C 6.1327 0.5367 -0.2358 C.ar 1 UNL111111 -0.2952 32 C 5.4016 -0.5097 0.2878 C.ar 1 UNL111111 0.2734 33 C -4.9831 4.3302 -0.7649 C.3 1 UNL111111 0.1218 34 C -2.2020 -3.8886 -0.0919 C.3 1 UNL111111 0.5186 35 C -2.1276 -3.4145 -2.5808 C.3 1 UNL111111 0.2732 36 C 7.5767 0.4235 -0.5774 C.3 1 UNL111111 0.5868 37 H -0.0823 -0.8375 3.1659 H 1 UNL111111 0.1834 38 H 0.6099 0.8217 3.1046 H 1 UNL111111 0.1556 39 H -0.0262 2.2883 1.0015 H 1 UNL111111 0.1633 40 H -1.0269 1.4965 -0.2575 H 1 UNL111111 0.1440 41 H 2.3627 -0.8753 2.4626 H 1 UNL111111 0.1725 42 H 1.3149 -1.5274 1.1684 H 1 UNL111111 0.1557 43 H 0.7952 -0.1325 -0.7882 H 1 UNL111111 0.1498 44 H 1.3997 1.5398 -0.9135 H 1 UNL111111 0.1571 45 H -3.6993 1.6868 1.4982 H 1 UNL111111 0.1902 46 H -3.9069 -0.9663 -2.7208 H 1 UNL111111 0.1702 47 H -5.4188 0.9797 -2.4228 H 1 UNL111111 0.1770 48 H 5.8235 2.6344 -0.7535 H 1 UNL111111 0.1957 49 H -3.7730 -2.9571 -1.3198 H 1 UNL111111 0.2055 @BOND 1 3 34 1 2 4 34 1 3 34 5 1 4 34 30 1 5 35 30 1 6 30 49 1 7 30 10 1 8 10 23 1 9 42 18 1 10 9 20 2 11 46 27 1 12 37 16 1 13 23 27 ar 14 23 22 ar 15 15 32 ar 16 15 21 ar 17 32 31 ar 18 41 18 1 19 18 16 1 20 18 14 1 21 8 36 1 22 27 28 ar 23 20 22 1 24 20 13 am 25 43 19 1 26 16 13 1 27 16 38 1 28 22 24 ar 29 7 36 1 30 13 17 1 31 36 31 1 32 36 6 1 33 21 14 1 34 21 25 ar 35 14 19 1 36 31 29 ar 37 28 47 1 38 28 26 ar 39 19 17 1 40 19 44 1 41 24 26 ar 42 24 45 1 43 17 40 1 44 17 39 1 45 26 1 1 46 25 29 ar 47 25 2 1 48 29 48 1 49 11 1 2 50 1 12 2 51 1 33 1