2793303 -OEChem-05241322283D 41 43 0 1 0 0 0 0 0999 V2000 -0.7091 -3.0774 1.6418 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 0.0212 -2.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -2.6367 1.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 -1.2082 -0.6967 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -1.1100 -0.7702 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -1.0810 0.2075 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5063 -1.3688 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 -0.8460 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4802 0.3011 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 -0.7480 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 -2.1326 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 -2.0536 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 -2.1757 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 0.3811 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9095 1.2744 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6006 0.5612 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 1.6370 -0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 0.2442 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4771 2.5481 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1680 1.8349 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6063 2.8284 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 2.7755 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 1.3828 1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.6483 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 -1.2479 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 -0.6486 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -0.6658 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7699 -1.6853 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7567 -2.0994 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 -3.1620 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -2.1744 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0285 1.0672 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 -0.1754 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 1.7492 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 -0.7359 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 3.3220 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0446 2.0553 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0474 3.8205 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5656 3.7610 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.2839 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 3.5348 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 2793303 > 0.8 > 1 56 69 71 18 51 77 29 12 61 78 8 83 67 33 50 73 21 43 68 60 74 42 38 31 40 3 24 75 54 27 25 62 37 76 28 52 15 20 32 59 82 80 14 84 2 57 70 65 79 16 63 46 7 49 34 64 66 55 17 58 26 5 22 19 23 35 72 30 48 44 10 41 4 36 47 81 13 53 9 11 45 39 6 > 34 1 -0.14 10 0.62 11 0.15 12 0.62 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 0.4 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.42 40 0.15 41 0.15 5 -0.87 6 0.51 7 0.11 8 0.44 9 -0.14 > 5.2 > 7 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 5 4 7 10 11 12 rings 6 14 17 18 22 23 24 rings 6 9 15 16 19 20 21 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 002A9F5700000001 > 55.7604 > 35.522 > 10042902 136 8358259271766446688 10498660 4 18273498970181492401 10670039 82 18267601271905572172 10928967 22 10015592696124750821 11089746 13 18340202981837093526 12107183 9 18262503815892663978 12596602 18 17532645948053017072 12633257 1 17822561794437257992 12788726 201 17465399902877106546 12978246 48 18268152126640256705 13103583 49 13407076947075176869 13590594 115 17618515280936893594 13878862 14 17825652366914729413 13965767 371 17822569378890592655 14178342 30 17822580515572570907 14251757 17 17346877879367292632 14251764 38 18412548733895015688 14739800 52 18271226279741565618 14787075 74 18195244657680211087 14848178 96 18411142419873548724 15209294 21 18334294266531747223 15475509 84 17322384896543579960 15669420 48 13685150167737338528 20587220 46 13747876379106034069 20715895 44 18196368126630568897 21475661 188 18412824698766107156 21503847 285 18341335496526120398 22950370 63 9439412349408397608 235170 7 15913335705589094277 23559900 14 18058173816980523358 245318 6 18114757034724778892 2838139 119 18060411426433050824 3117164 225 18187638099042981482 341906 21 18339087085088580628 3472631 163 17914618255392171421 392239 28 18118977016645375611 44802255 64 17129309925269089308 469060 322 18117018756629550273 474 4 18408042905142130008 5104073 3 18187650146557881715 5895379 119 17342382873842763561 6328613 192 18334868255590563980 7064713 232 18186801404531255292 9981440 41 18336826497698137091 > 474.08 11.3 3.84 1.42 1.47 0.22 0.09 10.2 -1.33 0.7 -1.41 -0.67 -0.18 0.04 > 1021.595 > 262 > 2 5 10 $$$$