65280633 -OEChem-04192423313D 40 42 0 1 0 0 0 0 0999 V2000 -2.1796 2.0301 -0.9698 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 0.3758 0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -3.2470 -0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 0.0831 0.5931 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 1.7852 -0.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 -0.9522 0.5161 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4137 -0.8057 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 1.1781 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 0.0292 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 0.9842 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 -1.9136 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 0.7058 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 -0.1080 1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 1.7677 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8057 0.6791 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4658 1.6152 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 -4.1656 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7903 0.7303 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0651 0.2459 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5823 -1.0177 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 -1.3681 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 -1.7872 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -0.2998 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4925 2.2479 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 0.9271 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 -1.5518 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 -1.9469 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0929 -0.8315 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 2.5044 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 -3.5961 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 0.5628 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2365 2.2286 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 -3.8408 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 -4.2622 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -5.1574 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9336 0.0301 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8345 1.0250 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 -1.8379 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5261 -1.3397 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7548 -0.8325 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 3 30 1 0 0 0 0 4 12 2 0 0 0 0 4 18 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 65280633 > 0.6 > 1 30 146 22 139 121 70 24 4 55 41 112 102 122 75 128 154 18 99 90 6 61 59 87 96 78 71 14 145 83 125 104 91 28 20 57 93 31 17 47 111 51 77 23 80 89 21 73 130 88 66 127 33 110 140 84 81 103 141 54 3 50 16 152 29 86 8 116 52 38 120 39 11 69 143 68 137 150 7 97 147 107 64 9 148 124 34 46 37 74 134 144 2 15 123 25 45 32 48 53 133 5 76 153 135 113 149 118 79 92 62 42 10 60 119 12 65 36 43 26 100 56 138 94 35 106 44 126 105 13 131 108 115 85 95 49 151 63 129 67 27 117 98 142 109 136 82 19 101 58 132 72 40 114 > 24 1 0.18 10 -0.14 11 0.27 12 0.46 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.27 18 0.34 19 0.18 2 -0.82 28 0.15 29 0.15 3 -0.9 30 0.36 31 0.15 32 0.15 4 -0.57 5 -0.51 6 0.37 7 0.14 8 0.51 9 -0.14 > 4.8 > 8 1 20 hydrophobe 1 3 cation 1 3 donor 3 2 4 12 cation 3 4 5 18 cation 5 1 4 5 12 18 rings 6 2 6 7 8 9 10 rings 6 9 10 13 14 15 16 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03E41A7900000001 > 39.4605 > 40.844 > 10906281 52 18041578987436355329 10922049 32 18409732859109662878 11488393 25 18196389034447171234 11578080 2 15649006354414599694 11963148 33 18335697308422020811 12107183 9 17319559194483924673 12403259 118 18040984129469720168 12592029 89 18411141303413991626 12788726 201 17835239326535450598 12839892 36 18410846677242334243 13911882 115 18339938064582151779 14787075 74 18187645846884239385 14863182 85 18337685151928558935 15131766 46 14564517646936760804 15196674 1 18040431066573082329 15502722 9 18269277859058776743 15906896 17 18118405279125692682 15927050 60 17474116878623467453 16752209 62 18126834117831166030 18186145 218 17632285804928354576 18222031 100 12107507030956828848 18681886 176 18408882971182123400 18785283 64 18338235947478291398 200 152 18113329834894198061 20028762 73 18058166309831344895 20261772 1 18335700580500161057 204376 136 18413388747808760368 20602899 9 18059871579419860202 20645477 70 18334574594683331982 21054139 6 18201146772053366367 21267235 1 17968101910379620096 21524375 3 18334576871311482640 22079108 93 18059849631577802305 22224240 67 18273213140556122203 22620623 9 17628925813600613950 22956985 138 18117555120056076786 23557571 272 17677337096044726909 23559900 14 18050001095806620223 25147074 1 17825377738479767584 298252 57 18409166645144724882 314173 85 10881674681334982600 42630746 31 18343024358754529294 458136 41 18272092656128610691 465052 167 17894636971448719283 474229 33 18409166653608071419 5104073 3 17967530134453568057 5283173 99 17023444367206053381 59554788 248 18190719995432604838 59755656 215 18334860472086105759 633830 44 17131823291915162553 6442390 28 18272367624161361031 6669772 16 18202570553786045126 69090 78 18337389439382947640 7364860 26 18196651787518214606 81228 2 17691945464733511090 81539 233 18339078194437569486 84936 31 17842825638733582646 9709674 26 18187651245948085899 > 395.52 9.83 3.14 1.13 7.27 4.35 0.01 -4.01 1.9 -0.79 -1.89 -0.36 0.27 0.09 > 821.346 > 227.7 > 2 5 10 $$$$