70582604 -OEChem-04262422273D 56 58 0 0 0 0 0 0 0999 V2000 -7.2881 -1.0227 -0.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 3.0226 0.5898 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4541 -1.5475 0.5892 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 0.8094 1.2672 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4660 -0.9555 -1.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0431 -0.8803 1.2653 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8863 -0.2879 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5515 -1.6082 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 1.1301 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -0.0971 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 1.3285 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6053 0.7482 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6523 2.1662 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 1.7108 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 0.2495 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 2.5987 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9883 1.9753 -1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 0.8549 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5529 0.5042 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 0.4407 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 2.7898 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8065 -1.2454 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8351 -1.8186 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 1.9101 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3205 -0.8714 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6705 -1.2056 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 -1.9582 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7433 -3.2118 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2627 -2.1902 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -3.3386 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1119 -1.9032 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8152 -2.4042 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0277 -0.9133 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6402 0.6186 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 3.1278 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -0.7490 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 3.4617 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 2.7783 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6703 0.1487 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7950 1.8574 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4628 1.2380 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5822 0.5833 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 -0.4183 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 3.7849 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0453 -1.0830 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5390 -1.7710 2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3986 -2.8217 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -0.0656 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6501 -2.1812 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2923 -0.4334 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6556 -1.8491 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2390 -4.0885 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6214 -0.8589 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4238 -1.6231 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -2.2351 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6726 -4.3059 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 24 2 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 4 48 1 0 0 0 0 5 25 1 0 0 0 0 5 29 2 0 0 0 0 6 26 1 0 0 0 0 6 53 1 0 0 0 0 6 54 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 33 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 27 2 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 70582604 > 1.2 > 4 56 122 100 107 64 88 114 124 48 30 90 68 123 61 84 127 118 54 71 39 49 103 19 73 74 69 120 92 66 14 83 85 108 36 109 104 44 81 59 53 15 98 45 95 10 9 115 2 101 47 38 94 113 23 97 89 72 41 51 119 11 34 87 62 105 24 106 91 111 55 16 52 42 67 57 20 99 6 78 77 126 96 60 12 76 110 117 13 128 50 28 79 32 40 37 121 63 43 93 29 65 26 125 86 70 3 102 82 116 17 7 21 58 18 27 22 5 80 25 112 31 1 75 8 46 33 35 > 43 1 -0.57 10 -0.15 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 0.3 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 0.3 24 0.54 25 0.17 26 0.33 27 -0.15 28 -0.15 29 0.16 3 -0.66 30 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.73 43 0.15 44 0.15 48 0.37 5 -0.62 51 0.15 52 0.15 53 0.36 54 0.36 55 0.15 56 0.15 6 -0.99 7 -0.14 8 0.44 > 10 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 6 11 14 15 16 20 21 rings 6 5 25 27 28 29 30 rings 6 7 9 10 12 13 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0435014C00000004 > 83.5456 > 45.671 > 10533779 47 18339656602954443819 10838868 229 18057052302578024983 11135609 12 18410013255696505308 11408170 108 18341331176496688447 117089 54 18055920888535029102 12342043 65 18408879646387072556 13673619 4 18186516631473881013 13782708 43 18334575741466006510 14040221 275 18195267537831308705 14211702 104 18411415082141389768 14216079 64 18411139138766343979 14444916 359 17749111093708929851 14556957 393 14346068681520239551 15064986 96 17775008925821515085 15082195 135 14129059227446264976 15183329 4 15647057040884827286 15352257 5 18410575080721968254 15510800 12 18408882915494962346 15684393 108 18114188544806442566 18335252 98 18408321103939943800 19301679 30 18272937102728901120 21049683 118 11167938031586160844 21130935 74 18199465648749538323 21150785 3 13334729146360259817 21267235 1 18333728039449940920 21344244 181 18186803603718548498 21585482 310 18411135814857257014 21682296 61 18412822477972245981 21781051 124 17168154476570857827 21859007 373 11167945749204073594 22149856 69 18273497879829843160 2260408 40 16271938064629435518 22864921 267 17346330271074079158 2303208 19 18409445869484692892 23424784 1240 18272370828982398238 23559900 14 18340189822347877412 24771750 20 17899981827339781412 25269216 80 17458634401535216510 34797466 226 17240766245806981500 3991529 202 17630905806346051259 4258327 124 12035736414023134961 439807 62 18261396633131608246 484989 97 18338518522478287342 504579 68 15285360613273744506 5104073 3 17775001250678436552 9831232 110 18334856104373339174 999808 66 18335138692010375399 > 585.72 24.52 3.59 1.54 11.47 0.25 0.15 21.91 5.81 -4.44 -0.22 1.05 0.24 4.62 > 1249.888 > 323.6 > 2 5 10 $$$$