58707167 -OEChem-04162406113D 47 50 0 0 0 0 0 0 0999 V2000 -1.1397 -0.9256 -0.9711 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6760 2.6483 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 0.6632 -0.3658 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9051 -2.4941 0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 -1.4239 0.0276 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 -0.4804 0.1496 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 1.3118 -0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 0.3842 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7653 1.6906 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8885 -0.5570 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9867 1.6736 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 2.9492 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 -1.3988 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 -2.2921 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 -3.0051 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 -2.5371 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 -3.8238 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -1.6133 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 -3.9781 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 -2.8569 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5294 0.8964 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6212 1.7486 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 3.1151 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 3.5810 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 4.0774 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 2.6469 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 -0.3348 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7900 -0.0399 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7469 1.3187 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1883 1.9486 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 -0.3095 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8096 -1.1538 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0251 2.0840 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5892 1.4784 2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5214 3.6938 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 3.4026 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -3.9112 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 -4.7000 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 -4.9704 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 -2.9731 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7727 -0.7171 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6335 1.3700 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 4.6399 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 4.3394 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 3.6487 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2826 4.9959 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 2.9582 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 13 2 0 0 0 0 4 15 1 0 0 0 0 5 16 2 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 41 1 0 0 0 0 7 21 2 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 58707167 > 1 > 1 69 21 29 59 113 20 61 70 80 99 13 97 42 112 98 28 123 121 52 56 83 89 88 84 114 90 37 116 49 43 72 78 27 68 94 9 92 31 71 122 111 81 38 23 57 19 126 127 125 115 48 101 2 30 58 33 104 34 95 105 96 41 15 54 24 91 102 25 4 77 44 75 35 46 66 6 118 62 67 76 108 79 119 107 8 65 103 36 120 17 39 5 22 7 63 100 50 55 74 18 12 14 53 26 124 40 73 85 60 82 47 106 11 109 16 64 86 45 110 3 93 87 32 51 10 117 > 34 1 -0.08 10 0.45 11 0.28 12 0.28 13 0.2 14 -0.01 15 0.08 16 0.36 17 -0.15 18 0.41 19 -0.15 2 -0.56 20 -0.15 21 0.41 22 -0.15 23 -0.14 24 -0.15 25 0.14 26 0.16 3 -0.81 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.4 42 0.15 43 0.15 47 0.15 5 -0.62 6 -0.6 7 -0.62 8 0.27 9 0.27 > 6.2 > 10 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 1 6 donor 3 6 7 21 cation 5 1 4 13 14 15 rings 6 2 3 8 9 11 12 rings 6 5 16 17 18 19 20 rings 6 7 21 22 23 24 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 037FCCDF00000001 > 67.5293 > 50.747 > 10615611 76 17701549403076937641 10937287 8 18339358690404329694 11059048 146 18119542182395980012 11059845 2 17979886597230812976 11135609 201 18198064879024396971 11479125 193 18411427198186877057 12390115 104 18193284207025304084 12422481 6 18042943464028417824 12633257 1 18188754085806523674 12788726 201 17274271543339106073 12925494 130 18409445886891532449 13398642 44 18115604771232808549 13590594 115 17834114143708733490 138480 1 18265889156217741854 13878862 14 18044920308562132901 14251764 75 18412832412253148801 14347329 18 18267861881814893360 14429114 114 18269270334218350816 14466204 15 18266730462885592040 14713325 29 18046911751658576963 14790565 3 18192713560681048396 14848178 96 18411972564126618033 14849402 71 18337393729992408178 15081414 286 18124314900326383174 15142526 21 18261111851162085323 15320467 1 18410008853545541597 15475509 8 17627245459006677206 15475509 84 17107619463280379859 155225 5 17762055845402137964 16067690 210 16271935878454587745 16087824 20 17762336912081882444 16760501 71 18410862027929755635 16992727 255 18190198922275912108 21033648 29 17241039891421912391 21315764 268 18190743029896100933 21860390 5 18129097818777592214 22122407 14 18051704239919919609 245318 6 18188503470191005957 24771293 8 18199728320860957594 283562 15 18049436243309936911 325973 47 17905884782344649893 4058900 60 18187928447553617082 437795 96 18042398029041885333 474 4 18411131441989874643 5104073 3 18186515531677462562 57724786 102 18270124487876688025 58902169 19 17769628938476391173 6371009 1 17978207676495802532 7288768 16 18041277780941952923 79837 15 17973727166539054786 9981440 41 18191862538069032034 > 508.14 13.12 6.38 0.96 7.79 0.24 0.08 -15.7 1.45 -6.13 0.52 1.43 -0.27 -1.01 > 1081.659 > 285.3 > 2 5 10 $$$$