46882970 -OEChem-04222419503D 54 57 0 1 0 0 0 0 0999 V2000 6.7240 -1.1340 0.7272 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 3.2575 -0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 2.5037 -0.2566 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 1.6030 0.8147 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4071 -3.4299 -1.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -2.1535 -0.7716 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 -4.1007 -1.7336 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 -3.3133 -1.3852 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 0.7671 -0.3886 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8884 1.6576 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 1.6900 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3178 -0.3004 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 2.5751 -2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 3.3911 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 0.0292 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -1.2487 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -0.8358 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 0.2282 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 2.5148 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -2.2901 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2312 -1.5019 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 -0.4377 2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -1.3027 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 0.9493 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 0.0590 1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 1.1954 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3008 -0.5850 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 0.5514 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 -0.3388 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3938 1.0422 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 2.2860 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 2.4247 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 1.1328 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 0.1705 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8567 -0.8818 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 3.2491 -2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 1.9720 -2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 4.0906 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 3.9851 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -1.7808 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 -0.7301 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 -1.0082 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 0.8837 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9008 -2.1753 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 -0.2841 3.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 1.3527 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1664 -1.8213 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 -3.7129 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7258 -5.0173 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3515 -3.0872 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 -0.1428 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4073 1.8513 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 -1.2767 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 0.7472 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 19 2 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 4 46 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 48 1 0 0 0 0 6 8 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 M END > 46882970 > 1 > 7 103 89 58 51 72 83 15 36 80 59 56 21 23 71 27 19 32 92 22 77 49 100 48 17 97 87 14 82 86 99 43 84 33 85 67 42 74 57 65 53 73 46 29 68 24 63 75 55 98 69 78 18 25 66 28 31 30 62 76 52 37 11 20 101 61 10 91 81 41 93 54 45 39 35 95 94 88 70 40 16 64 79 5 8 26 50 44 90 12 47 96 9 6 34 13 60 2 38 1 102 4 3 > 39 1 -0.18 11 0.3 14 0.3 15 -0.14 16 0.06 17 -0.15 18 -0.15 19 0.69 2 -0.57 20 0.44 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.66 4 -0.55 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.4 49 0.36 5 -0.46 50 0.36 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.5 7 -0.35 8 -0.31 9 0.14 > 8.8 > 8 1 2 acceptor 1 4 donor 1 5 donor 3 5 6 20 cation 5 5 6 7 8 20 rings 6 15 17 18 21 22 23 rings 6 24 25 26 27 28 29 rings 6 3 9 10 11 13 14 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CB609A00000007 > 95.3398 > 40.597 > 10675989 125 16250526570670202855 10906281 52 18190170184259441341 11578080 2 18125732192911583857 12107698 1 17967531272956757528 12156800 1 14352317463977970092 12422481 6 18412268302695058843 12596602 18 17022907848196216046 12633257 1 18059854012787224872 13140716 1 18196652023651745202 13402501 40 18341612586193807846 13726171 33 18189639193052609884 14114211 80 18058188274383500726 14117953 113 18412257342424076263 14279260 333 17822560618197040234 14713325 29 18263076617836891033 14840074 17 18263651817052176349 15403338 16 17531789265244310282 15876981 60 16153991231898699574 16110190 28 18340202020508081248 16728300 4 17897985976994727802 20028762 73 17844526806745032023 20261772 1 18411414055317093642 20721686 56 18124023543136320078 21583282 1 17534353523860117284 21796203 349 18193020268295159504 22182313 1 18268709407357484726 465052 167 18115315595463573515 469060 322 18340470262358412583 5265222 85 18413670223993454532 563151 248 16988846124428857775 6287921 2 17987532437169458879 > 562.92 11.49 4.07 1.96 7.81 0.35 -0.31 4.79 -6.62 -0.05 3.12 -1.22 0.6 1.46 > 1195.624 > 313.5 > 2 5 10 $$$$