51051583 -OEChem-04232408073D 64 67 0 0 0 0 0 0 0999 V2000 -0.3366 -4.9139 1.2282 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -6.1644 0.3461 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -5.6266 -0.8086 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 1.6454 -2.4789 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 3.9517 1.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 2.5477 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 -2.8161 0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 0.7220 -0.9890 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8475 2.8022 -0.5185 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 1.3154 1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 0.8027 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -0.4371 -1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 1.9024 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 1.7155 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 3.8350 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 2.9782 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 -1.6555 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 3.4003 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 -0.1997 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 2.0032 2.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -0.1013 1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0206 1.0002 2.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 3.0536 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4217 3.3431 -1.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 -1.6360 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 -2.8069 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 2.5925 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 2.6499 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 2.9393 -1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -3.9194 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -2.7680 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 -3.9389 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 2.1706 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0784 0.7914 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3711 -0.5331 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 -5.1288 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 -1.6291 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 -3.8875 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -0.2262 -2.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 -0.6016 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 4.0685 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 4.7666 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7686 -1.0602 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.8564 2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9116 -0.8818 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 1.0798 3.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 3.1059 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 3.6088 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -0.7528 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -2.8526 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 2.4211 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4184 2.8969 -2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7223 -2.7437 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -4.8273 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8397 1.5283 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1087 0.6696 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3877 -0.8608 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3581 -0.4004 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 0.9802 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3607 -1.3380 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 -1.8153 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1571 -4.7694 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9156 -4.1205 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 -3.6397 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 6 33 2 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 59 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 24 48 1 0 0 0 0 25 31 1 0 0 0 0 25 49 1 0 0 0 0 26 32 2 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 36 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 35 37 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > 51051583 > 1.2 > 1 79 63 101 90 53 3 49 86 59 88 74 96 26 81 99 14 98 12 65 17 60 97 61 71 69 73 46 47 89 67 30 103 82 23 55 95 72 37 48 93 100 40 94 78 9 76 33 45 54 36 50 41 80 28 87 34 52 57 20 38 42 11 75 44 51 83 5 68 58 66 29 6 102 77 64 21 25 84 35 56 8 92 4 43 70 62 31 39 13 27 85 22 10 32 24 19 16 91 15 7 2 18 > 50 1 -0.34 10 -0.73 11 0.12 12 0.44 13 0.09 14 0.69 15 0.44 16 0.54 17 -0.14 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 0.54 34 0.3 36 1.16 37 0.28 38 0.28 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 59 0.37 6 -0.57 7 -0.56 8 -0.48 9 -0.42 > 11 > 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 11 13 19 20 21 22 rings 6 17 25 26 30 31 32 rings 6 18 23 24 27 28 29 rings 6 8 9 11 13 14 16 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030AFC3F00000001 > 94.2167 > 45.698 > 10074138 170 17763975425806386672 10675989 125 15026123689069581067 10794284 68 17829894592487658968 11285246 1 17105682149762158419 12422481 6 18341331175731316593 12758862 65 17701826483838082422 12977781 61 17613977622066372444 13561361 72 18410294743853179147 14537116 161 8357995325220930713 14705955 166 16331809947738287760 15320291 9 17259624167672818951 15320467 1 17258229986992037495 15444296 8 16154254019087791469 15475509 84 17617352414536385572 17909252 39 17906176148524638970 19315092 285 17628337299738167337 19611394 137 16898474725759901738 20764821 26 18262822747030930639 20775438 99 17903321890028766213 20775530 9 17545898026547575660 21133410 58 17831287673814704759 21344244 78 16971082638272324234 23572383 38 18336541604402237797 3044373 233 18122357774318957417 325973 47 16323165802196437343 437795 96 18408601444939825763 4616759 239 15889098789101556170 463206 1 16898774883215465136 50080093 196 18127402574360176191 50150288 127 15612635918448335377 50742298 180 17898291860328493971 57527306 92 15823838002168001548 59444896 2 17533785073130126148 6176135 31 18411427241351982851 6371009 1 18051968423131702807 86090 222 18340495473457594368 > 721.78 12.41 8.67 2.03 18.22 12.86 0.27 -0.38 7.31 1.04 -0.56 -2.03 -1.13 3.26 > 1560.799 > 396.5 > 2 5 10 $$$$