@MOLECULE pitolisant 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 CL -7.4713 1.7807 0.1071 Cl 1 UNL1111111111 -0.0930 2 O 0.8439 -1.0235 -0.0094 O.3 1 UNL1111111111 -0.4008 3 N 5.5087 0.0467 0.1882 N.3 1 UNL1111111111 -0.4203 4 C 6.8774 -0.5301 0.1315 C.3 1 UNL1111111111 -0.1108 5 C 5.4286 1.2879 -0.6227 C.3 1 UNL1111111111 -0.1096 6 C 7.8896 0.4795 0.7036 C.3 1 UNL1111111111 -0.2740 7 C 6.4142 2.3354 -0.0717 C.3 1 UNL1111111111 -0.2732 8 C 7.8444 1.7867 -0.0942 C.3 1 UNL1111111111 -0.2637 9 C 4.5174 -0.9586 -0.2757 C.3 1 UNL1111111111 -0.1204 10 C 3.1044 -0.5090 0.1312 C.3 1 UNL1111111111 -0.3012 11 C 2.1139 -1.6631 -0.0400 C.3 1 UNL1111111111 -0.0437 12 C -0.2409 -1.9387 -0.0827 C.3 1 UNL1111111111 -0.0432 13 C -1.4771 -1.0358 -0.0353 C.3 1 UNL1111111111 -0.2823 14 C -2.7589 -1.8745 -0.1057 C.3 1 UNL1111111111 -0.2877 15 C -3.9519 -0.9703 -0.0539 C.ar 1 UNL1111111111 0.0164 16 C -4.5084 -0.6188 1.1797 C.ar 1 UNL1111111111 -0.1554 17 C -4.4958 -0.4614 -1.2367 C.ar 1 UNL1111111111 -0.1560 18 C -5.6052 0.2372 1.2369 C.ar 1 UNL1111111111 -0.1597 19 C -5.5928 0.3965 -1.1950 C.ar 1 UNL1111111111 -0.1598 20 C -6.1233 0.7265 0.0449 C.ar 1 UNL1111111111 0.0118 21 H 7.1750 -0.8231 -0.8974 H 1 UNL1111111111 0.1095 22 H 6.8863 -1.4512 0.7542 H 1 UNL1111111111 0.1319 23 H 4.3923 1.6847 -0.5410 H 1 UNL1111111111 0.1383 24 H 5.6274 1.1073 -1.6993 H 1 UNL1111111111 0.1100 25 H 7.6459 0.6797 1.7657 H 1 UNL1111111111 0.1520 26 H 8.9033 0.0448 0.6894 H 1 UNL1111111111 0.1296 27 H 6.3407 3.2650 -0.6613 H 1 UNL1111111111 0.1309 28 H 6.1287 2.5952 0.9667 H 1 UNL1111111111 0.1519 29 H 8.5470 2.5242 0.3337 H 1 UNL1111111111 0.1329 30 H 8.1756 1.6150 -1.1344 H 1 UNL1111111111 0.1327 31 H 4.5650 -1.1385 -1.3704 H 1 UNL1111111111 0.1129 32 H 4.7492 -1.9266 0.2228 H 1 UNL1111111111 0.1359 33 H 2.7695 0.3571 -0.4720 H 1 UNL1111111111 0.1574 34 H 3.1068 -0.1493 1.1800 H 1 UNL1111111111 0.1691 35 H 2.2369 -2.1782 -1.0084 H 1 UNL1111111111 0.1118 36 H 2.1859 -2.3959 0.7814 H 1 UNL1111111111 0.1144 37 H -0.2004 -2.6318 0.7748 H 1 UNL1111111111 0.1135 38 H -0.1814 -2.5114 -1.0240 H 1 UNL1111111111 0.1125 39 H -1.4393 -0.3044 -0.8663 H 1 UNL1111111111 0.1581 40 H -1.4579 -0.4244 0.8892 H 1 UNL1111111111 0.1591 41 H -2.7828 -2.6070 0.7269 H 1 UNL1111111111 0.1508 42 H -2.7660 -2.4857 -1.0310 H 1 UNL1111111111 0.1504 43 H -4.0812 -1.0119 2.1008 H 1 UNL1111111111 0.1600 44 H -4.0587 -0.7322 -2.1966 H 1 UNL1111111111 0.1595 45 H -6.0398 0.5144 2.1972 H 1 UNL1111111111 0.1705 46 H -6.0171 0.7951 -2.1158 H 1 UNL1111111111 0.1703 @BOND 1 1 20 1 2 2 11 1 3 2 12 1 4 3 4 1 5 3 5 1 6 3 9 1 7 4 6 1 8 4 21 1 9 4 22 1 10 5 7 1 11 5 23 1 12 5 24 1 13 6 8 1 14 6 25 1 15 6 26 1 16 7 8 1 17 7 27 1 18 7 28 1 19 8 29 1 20 8 30 1 21 9 10 1 22 9 31 1 23 9 32 1 24 10 11 1 25 10 33 1 26 10 34 1 27 11 35 1 28 11 36 1 29 12 13 1 30 12 37 1 31 12 38 1 32 13 14 1 33 13 39 1 34 13 40 1 35 14 15 1 36 14 41 1 37 14 42 1 38 15 16 ar 39 15 17 ar 40 16 18 ar 41 16 43 1 42 17 19 ar 43 17 44 1 44 18 20 ar 45 18 45 1 46 19 20 ar 47 19 46 1