@MOLECULE thenalidine 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.9021 1.4414 -0.0260 S.2 1 UNL1111111111 0.2155 2 N 4.1637 -0.1448 0.0946 N.3 1 UNL1111111111 -0.3978 3 N 0.0634 -0.4610 -1.0652 N.pl3 1 UNL1111111111 -0.4523 4 C 1.2571 -0.0579 -0.2734 C.3 1 UNL1111111111 0.0655 5 C 2.0000 -1.3261 0.2002 C.3 1 UNL1111111111 -0.3057 6 C 2.2329 0.7330 -1.1720 C.3 1 UNL1111111111 -0.2971 7 C 3.2648 -0.9292 0.9772 C.3 1 UNL1111111111 -0.1108 8 C 3.4951 1.0947 -0.3713 C.3 1 UNL1111111111 -0.1128 9 C -0.6989 0.6739 -1.6429 C.3 1 UNL1111111111 -0.0911 10 C -0.8243 -1.3685 -0.3873 C.ar 1 UNL1111111111 0.1709 11 C 5.4203 0.1843 0.8023 C.3 1 UNL1111111111 -0.2849 12 C -1.2720 1.6064 -0.6373 C.ar 1 UNL1111111111 -0.1732 13 C -1.0882 -1.3240 0.9876 C.ar 1 UNL1111111111 -0.2269 14 C -1.4268 -2.3522 -1.1853 C.ar 1 UNL1111111111 -0.1834 15 C -0.6477 2.6601 -0.0325 C.ar 1 UNL1111111111 -0.1881 16 C -1.9470 -2.2607 1.5558 C.ar 1 UNL1111111111 -0.1140 17 C -2.2851 -3.2796 -0.6052 C.ar 1 UNL1111111111 -0.1264 18 C -2.5478 -3.2364 0.7637 C.ar 1 UNL1111111111 -0.1791 19 C -1.4705 3.3351 0.9302 C.ar 1 UNL1111111111 -0.1650 20 C -2.7174 2.7951 1.0460 C.ar 1 UNL1111111111 -0.2737 21 H 0.9698 0.5696 0.6082 H 1 UNL1111111111 0.1190 22 H 2.2730 -1.9423 -0.6812 H 1 UNL1111111111 0.1713 23 H 1.3574 -1.9650 0.8297 H 1 UNL1111111111 0.1464 24 H 1.7698 1.6529 -1.5652 H 1 UNL1111111111 0.1331 25 H 2.5057 0.1142 -2.0513 H 1 UNL1111111111 0.1710 26 H 2.9899 -0.3861 1.9060 H 1 UNL1111111111 0.1117 27 H 3.8099 -1.8491 1.2841 H 1 UNL1111111111 0.1388 28 H 4.2069 1.6358 -1.0330 H 1 UNL1111111111 0.1361 29 H 3.2354 1.7835 0.4608 H 1 UNL1111111111 0.1108 30 H -1.4872 0.2366 -2.3062 H 1 UNL1111111111 0.1602 31 H -0.0172 1.2203 -2.3413 H 1 UNL1111111111 0.1634 32 H 5.9255 -0.7529 1.0888 H 1 UNL1111111111 0.1453 33 H 5.2911 0.8014 1.7035 H 1 UNL1111111111 0.1170 34 H 6.0946 0.7131 0.1089 H 1 UNL1111111111 0.1437 35 H -0.6335 -0.5583 1.6116 H 1 UNL1111111111 0.1595 36 H -1.2077 -2.3858 -2.2512 H 1 UNL1111111111 0.1659 37 H 0.3626 2.9794 -0.2375 H 1 UNL1111111111 0.1621 38 H -2.1540 -2.2236 2.6239 H 1 UNL1111111111 0.1480 39 H -2.7522 -4.0439 -1.2232 H 1 UNL1111111111 0.1452 40 H -3.2208 -3.9625 1.2112 H 1 UNL1111111111 0.1468 41 H -1.1090 4.1844 1.4898 H 1 UNL1111111111 0.1606 42 H -3.5134 3.1199 1.6904 H 1 UNL1111111111 0.1744 @BOND 1 1 12 ar 2 1 20 ar 3 2 7 1 4 2 8 1 5 2 11 1 6 3 4 1 7 3 9 1 8 3 10 1 9 4 5 1 10 4 6 1 11 4 21 1 12 5 7 1 13 5 22 1 14 5 23 1 15 6 8 1 16 6 24 1 17 6 25 1 18 7 26 1 19 7 27 1 20 8 28 1 21 8 29 1 22 9 12 1 23 9 30 1 24 9 31 1 25 10 13 ar 26 10 14 ar 27 11 32 1 28 11 33 1 29 11 34 1 30 12 15 ar 31 13 16 ar 32 13 35 1 33 14 17 ar 34 14 36 1 35 15 19 ar 36 15 37 1 37 16 18 ar 38 16 38 1 39 17 18 ar 40 17 39 1 41 18 40 1 42 19 20 ar 43 19 41 1 44 20 42 1