16422916 -OEChem-04242420143D 52 56 0 0 0 0 0 0 0999 V2000 2.4787 2.4328 -0.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 0.8698 0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 -3.6736 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 5.5815 0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5525 -1.9086 0.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -1.0809 -0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -2.1894 -0.5457 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0612 1.2024 0.1229 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 3.3699 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 3.9892 -0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 -0.6746 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 0.1850 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9187 -0.0684 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 -1.9603 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 1.6308 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 2.0346 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -0.3352 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 -1.0025 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -3.0785 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 2.6872 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 0.5404 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -1.7759 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 4.3984 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7781 -0.0421 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 -1.8862 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2178 0.0426 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 -2.3142 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -1.4344 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1503 0.0345 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5172 -1.8095 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0198 -0.8491 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5899 1.2125 1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -4.1283 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 -3.1240 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 -3.7820 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 -2.7983 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -3.7077 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 3.6000 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 1.3631 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 -2.3546 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 4.7190 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1272 0.6432 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 -2.6376 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5414 0.7781 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1948 -2.4962 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0880 -0.7902 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 1.7995 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 0.3219 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 1.8313 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1436 -3.6311 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 -5.2008 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -3.9873 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 26 1 0 0 0 0 2 32 1 0 0 0 0 3 27 1 0 0 0 0 3 33 1 0 0 0 0 4 23 2 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 34 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 38 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 21 26 2 0 0 0 0 21 39 1 0 0 0 0 22 27 2 0 0 0 0 22 40 1 0 0 0 0 24 29 1 0 0 0 0 24 42 1 0 0 0 0 25 30 2 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 29 31 2 0 0 0 0 29 44 1 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 16422916 > 0.8 > 1 2 > 41 1 -0.57 10 -0.49 11 0.01 13 0.49 14 -0.04 15 0.01 16 0.28 18 0.1 19 0.14 2 -0.36 20 0.62 21 -0.15 22 -0.15 23 0.69 24 -0.15 25 -0.15 26 0.09 27 0.09 28 0.54 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 0.28 34 0.4 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.15 7 -0.5 8 -0.62 9 -0.54 > 3.4 > 14 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 9 donor 3 6 8 13 cation 5 6 7 11 13 14 rings 6 17 21 22 26 27 28 rings 6 18 24 25 29 30 31 rings 6 8 11 12 13 15 16 rings 6 9 10 15 16 20 23 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 65 > 00FA980400000001 > 227.7968 > 71.237 > 10006869 2 18340196380514667655 10050765 1 18122063101303715678 10074138 170 17326025383717028691 10411042 1 18410857624992503023 10688039 33 18186523181172127789 10906281 52 18263375844208062086 1100329 8 18195245752717224726 12107183 9 18341344288936345673 12166972 35 18201721808091776651 12236239 1 17988645216077806215 12422481 6 17985838021194947443 12516196 113 18410011052784366819 12553582 1 18339069476001936486 12788726 201 18261389979910743114 13004483 165 18338508643040377403 13140716 1 18122623027072256648 13692114 37 17690826870946373161 13785724 45 18269287767775487471 138480 1 14807976423989061029 14020679 6 18042405897110488491 14117953 113 18270970042578196613 14394314 77 18413393154735973833 14790565 3 17544484514267188836 14849402 71 18194691582225809921 14955137 171 18337677510996784867 15042514 8 18122065299646112469 15775530 1 17409942331905688199 15927050 60 17474955806116383668 16087824 20 18411141295378289181 17492 89 18120652436127405026 17980427 26 17694493046176567445 1813 80 17675928676945862222 18393751 57 18195223720473889968 20511986 3 18202273719752867659 20642791 178 17830173863692050564 20739085 24 18342184353678171191 21033648 29 17241309409478702679 21267235 1 18411142394742184982 21421861 104 18335411353767384210 21478907 32 18337110047259699189 21792934 111 18339349786625674667 22033318 11 17982768258335206433 22223350 30 17693075385045994882 22311459 1 18337673117788651060 23558518 356 18046072553634740520 23559900 14 18266173019296353139 23845131 108 17474389071848992129 24771293 8 18058160799145327176 24771750 20 17683253821147842109 3178227 256 18337121180411172779 335352 9 18339927146189093085 3380486 145 18264505992191709729 345986 75 18042953307629178467 350125 39 18412266168355171509 3680242 22 18339655472950522987 4015057 19 18335701715310712675 463206 1 18335702801062238610 5104073 3 18268986484498837106 6004065 56 18337387270498745243 67856867 119 18200031897501151699 79837 15 17475232397045313889 9777508 108 17764027965313207761 > 624.87 13.18 5.55 0.94 13.45 5.51 -0.19 -8.45 -4.23 -3.42 -0.09 -0.03 -0.31 -0.96 > 1405.642 > 326.2 > 2 5 10 $$$$