@MOLECULE [3-chloro-2-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] benzoate 72 77 0 0 0 SMALL GASTEIGER @ATOM 1 CL 5.5753 2.8186 -1.6975 Cl 1 UNL11 -0.0628 2 O -6.3756 0.1515 -0.9531 O.3 1 UNL11 -0.3580 3 O 4.9412 -0.8770 1.6728 O.3 1 UNL11 -0.4315 4 O 3.6758 0.4806 2.9486 O.2 1 UNL11 -0.4482 5 N -8.0369 1.8717 1.1368 N.3 1 UNL11 -0.4124 6 N -1.4455 -1.9728 -2.3006 N.pl3 1 UNL11 -0.4433 7 N -0.0141 -0.2919 -1.4095 N.ar 1 UNL11 -0.4923 8 N 2.0566 -2.0085 -2.1318 N.ar 1 UNL11 -0.0178 9 N 0.8747 -2.3438 -2.3812 N.ar 1 UNL11 -0.2394 10 C -9.3804 2.2359 1.6595 C.3 1 UNL11 -0.1136 11 C -7.6454 0.6580 1.9013 C.3 1 UNL11 -0.1168 12 C -8.9358 -0.0804 2.3319 C.3 1 UNL11 -0.2973 13 C -10.0718 0.9428 2.1540 C.3 1 UNL11 -0.2991 14 C -8.0610 1.6303 -0.3249 C.3 1 UNL11 -0.1412 15 C -6.6150 1.5591 -0.8412 C.3 1 UNL11 -0.0494 16 C -5.1212 -0.2473 -1.2799 C.ar 1 UNL11 0.2383 17 C -4.0594 0.5970 -1.6017 C.ar 1 UNL11 -0.2653 18 C -4.9740 -1.6454 -1.2788 C.ar 1 UNL11 -0.2197 19 C -2.6676 -1.3493 -1.9312 C.ar 1 UNL11 0.1110 20 C -2.8278 0.0393 -1.9337 C.ar 1 UNL11 -0.0973 21 C -3.7445 -2.1932 -1.6010 C.ar 1 UNL11 -0.1501 22 C 3.9198 0.6467 -0.4157 C.ar 1 UNL11 -0.0407 23 C 1.5707 1.2970 -0.4695 C.ar 1 UNL11 0.0091 24 C 1.2799 0.0630 -1.1334 C.ar 1 UNL11 0.1905 25 C 2.3444 -0.8151 -1.4816 C.ar 1 UNL11 -0.1162 26 C 2.8734 1.5641 -0.1266 C.ar 1 UNL11 -0.1199 27 C 5.2536 0.9100 0.1253 C.ar 1 UNL11 -0.1114 28 C 3.6785 -0.5076 -1.1210 C.ar 1 UNL11 -0.0695 29 C -0.2056 -1.4819 -2.0015 C.ar 1 UNL11 0.4038 30 C 5.7165 0.1603 1.2191 C.ar 1 UNL11 0.2785 31 C 0.4696 2.2443 -0.1566 C.3 1 UNL11 -0.4317 32 C 6.1107 1.8799 -0.3779 C.ar 1 UNL11 0.0558 33 C 6.9741 0.3575 1.7820 C.ar 1 UNL11 -0.2162 34 C 7.3752 2.1075 0.1523 C.ar 1 UNL11 -0.2105 35 C 7.8015 1.3374 1.2349 C.ar 1 UNL11 -0.0908 36 C 3.7563 -0.5329 2.3141 C.2 1 UNL11 0.6189 37 C 2.7210 -1.5392 2.0475 C.ar 1 UNL11 -0.1565 38 C 1.3966 -1.1880 2.3279 C.ar 1 UNL11 -0.0764 39 C 3.0212 -2.7647 1.4509 C.ar 1 UNL11 -0.0645 40 C 0.3675 -2.0595 1.9840 C.ar 1 UNL11 -0.1761 41 C 1.9860 -3.6344 1.1160 C.ar 1 UNL11 -0.1733 42 C 0.6627 -3.2786 1.3741 C.ar 1 UNL11 -0.0996 43 H -9.9855 2.7763 0.9127 H 1 UNL11 0.1282 44 H -9.2099 2.9371 2.5054 H 1 UNL11 0.1453 45 H -7.0769 1.0096 2.7881 H 1 UNL11 0.1421 46 H -6.9673 0.0054 1.3208 H 1 UNL11 0.1485 47 H -9.1042 -0.9745 1.7117 H 1 UNL11 0.1387 48 H -8.8629 -0.4313 3.3719 H 1 UNL11 0.1398 49 H -10.6150 1.1162 3.0945 H 1 UNL11 0.1402 50 H -10.8162 0.5877 1.4249 H 1 UNL11 0.1364 51 H -8.6102 0.7043 -0.6089 H 1 UNL11 0.1445 52 H -8.5829 2.4798 -0.8168 H 1 UNL11 0.1447 53 H -5.8998 2.0095 -0.1287 H 1 UNL11 0.1532 54 H -6.5077 2.0156 -1.8386 H 1 UNL11 0.1287 55 H -4.1718 1.6768 -1.6008 H 1 UNL11 0.1663 56 H -5.8242 -2.2733 -1.0236 H 1 UNL11 0.1702 57 H -1.9902 0.6940 -2.1914 H 1 UNL11 0.1891 58 H -3.6140 -3.2740 -1.5934 H 1 UNL11 0.1576 59 H 3.1283 2.4884 0.3993 H 1 UNL11 0.1781 60 H 4.4762 -1.2070 -1.3810 H 1 UNL11 0.1850 61 H -1.4953 -2.9058 -2.7068 H 1 UNL11 0.3347 62 H 0.2157 2.8544 -1.0382 H 1 UNL11 0.1656 63 H -0.4559 1.7131 0.1265 H 1 UNL11 0.1771 64 H 0.7192 2.9297 0.6637 H 1 UNL11 0.1575 65 H 7.2913 -0.2427 2.6322 H 1 UNL11 0.1788 66 H 8.0269 2.8739 -0.2649 H 1 UNL11 0.1735 67 H 8.7904 1.5078 1.6610 H 1 UNL11 0.1577 68 H 1.1751 -0.2283 2.8019 H 1 UNL11 0.1734 69 H 4.0575 -3.0341 1.2339 H 1 UNL11 0.1732 70 H -0.6676 -1.7836 2.1803 H 1 UNL11 0.1618 71 H 2.2112 -4.5859 0.6359 H 1 UNL11 0.1621 72 H -0.1451 -3.9543 1.0947 H 1 UNL11 0.1510 @BOND 1 1 32 1 2 2 15 1 3 2 16 1 4 3 30 1 5 3 36 1 6 4 36 2 7 5 10 1 8 5 11 1 9 5 14 1 10 6 19 1 11 6 29 1 12 6 61 1 13 7 24 ar 14 7 29 ar 15 8 9 ar 16 8 25 ar 17 9 29 ar 18 10 13 1 19 10 43 1 20 10 44 1 21 11 12 1 22 11 45 1 23 11 46 1 24 12 13 1 25 12 47 1 26 12 48 1 27 13 49 1 28 13 50 1 29 14 15 1 30 14 51 1 31 14 52 1 32 15 53 1 33 15 54 1 34 16 17 ar 35 16 18 ar 36 17 20 ar 37 17 55 1 38 18 21 ar 39 18 56 1 40 19 20 ar 41 19 21 ar 42 20 57 1 43 21 58 1 44 22 26 ar 45 22 27 1 46 22 28 ar 47 23 24 ar 48 23 26 ar 49 23 31 1 50 24 25 ar 51 25 28 ar 52 26 59 1 53 27 30 ar 54 27 32 ar 55 28 60 1 56 30 33 ar 57 31 62 1 58 31 63 1 59 31 64 1 60 32 34 ar 61 33 35 ar 62 33 65 1 63 34 35 ar 64 34 66 1 65 35 67 1 66 36 37 1 67 37 38 ar 68 37 39 ar 69 38 40 ar 70 38 68 1 71 39 41 ar 72 39 69 1 73 40 42 ar 74 40 70 1 75 41 42 ar 76 41 71 1 77 42 72 1