70200585 -OEChem-04242410443D 54 57 0 0 0 0 0 0 0999 V2000 -2.3175 -2.4109 -1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4398 -1.3625 0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 1.5227 0.2203 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5693 -0.8778 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8384 -0.8428 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2734 0.4964 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8062 0.2709 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2437 1.6080 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5214 1.6298 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 -2.0934 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 -2.5004 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2503 -1.4806 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -1.2477 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 -0.2783 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 -0.7544 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0475 0.1843 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 1.1008 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4478 -0.2822 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 -1.6596 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 1.9759 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 -2.1869 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6022 -2.6082 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 1.6118 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 3.3454 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 2.9860 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 3.8538 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 -1.5861 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9862 -1.8073 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7063 -0.6872 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 0.7317 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3179 0.4812 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7691 0.3068 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 0.0530 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 1.4709 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1121 2.5764 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3663 1.9191 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4378 2.3913 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 -1.0996 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 -3.4670 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8777 -2.6720 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3963 -1.8347 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 -0.5365 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 -0.8914 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 -2.2107 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1780 0.4497 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5494 -0.3252 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 -2.0883 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 -1.5555 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 -2.9324 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 -3.6732 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 0.9834 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1515 4.0462 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 3.3769 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 4.9275 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 38 1 0 0 0 0 3 16 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 70200585 > 0.8 > 1 136 139 79 11 60 143 123 71 95 94 22 73 114 26 97 135 59 76 115 147 29 87 32 39 31 99 89 121 65 126 118 155 134 23 132 117 2 149 154 66 131 7 74 42 104 83 40 80 28 51 69 129 153 44 109 119 58 14 137 70 103 146 133 33 57 157 52 13 102 108 12 140 96 159 43 17 120 27 110 107 18 34 122 144 91 67 127 6 113 75 105 21 37 156 142 141 53 98 145 88 49 10 130 100 3 116 5 4 54 148 111 93 158 46 150 41 55 8 47 15 77 9 101 35 16 112 125 68 138 82 30 72 124 56 50 45 152 64 90 62 63 36 20 106 25 92 24 86 84 81 151 38 61 19 85 48 78 128 > 26 1 -0.57 10 0.57 11 0.06 13 0.14 14 -0.14 15 0.03 16 0.17 18 0.14 19 0.14 2 -0.73 20 0.31 21 -0.18 22 -0.29 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.62 38 0.37 4 0.3 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 > 7.6 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 6 15 16 18 19 21 22 rings 6 17 20 23 24 25 26 rings 6 3 14 15 16 17 20 rings 6 4 5 6 7 8 9 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 042F2D0900000001 > 55.669 > 35.581 > 10074138 170 15592127316783233075 10906281 52 18188776192694045952 1100329 8 18409730659796491001 11421498 54 13912592832313481078 11578080 2 14202839803607378484 116883 192 18410854326969043190 12107183 9 18341900637076633361 12107698 1 18412543232774898679 12166972 35 18273214222745501755 12422481 6 17488455283079211214 12645989 146 18412543210751910655 12788726 201 18189893111555435922 13004483 165 18338787911063560314 13402501 40 18334856082924759333 13590594 115 18336550417200304193 14020679 6 18041002868417308155 14028597 1 17604416394116402218 14466204 15 18336542733556338331 15042514 8 18050000001017188618 15081414 286 18410576180169896300 15183329 4 18411134718912810414 15238133 3 18335149673666771174 15420108 30 17840007878916652690 1601671 61 18411980282457123142 16087824 20 18265897947683825189 16110190 28 18412546505007078901 16993438 75 17899694557897975285 17492 89 18194400224033927159 17809404 112 13830139429287413461 17818456 19 17988648497136830403 17844677 252 18339087106827485795 17980427 23 17632589235640394768 18335252 114 18337662032868249133 19591789 44 18264766558565600444 20028762 73 18272368646611627639 21033648 29 17313929914498770191 21279426 13 18263640675928135742 21421861 104 18114168697894572882 21478907 32 18265329500519911362 221357 26 18335132099140546183 23559900 14 18340200903605496688 24771293 8 18128520739457380856 335352 9 18410292493000146503 338550 245 18334018284902890085 3680242 22 18339935848230924769 392239 28 18190760789955473483 4144715 1 18262810665151472451 508706 21 17821997706433639109 5104073 3 18263359359759882795 6328613 192 18335427906481431684 6443956 14 18336265730241709486 9981440 41 17401479841424503865 > 519.24 13.56 4.03 0.93 8.8 2.64 0.02 -3.82 -2.19 -2.08 0.29 0.96 -0.2 -0.35 > 1113.146 > 284.5 > 2 5 10 $$$$