155774 -OEChem-04192415243D 49 50 0 1 0 0 0 0 0999 V2000 -4.4501 0.2965 0.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3352 0.2156 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 1.4213 -0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 -2.7735 -1.5926 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 3.5878 -0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2637 -1.2338 -0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4051 -2.6059 0.4418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 -2.0218 0.4017 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3188 -0.7840 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 -0.4478 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 -0.5944 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5275 -0.2492 1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 -2.2425 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 -3.0213 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -3.6233 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 -1.4291 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2047 -0.3329 0.6796 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2290 0.7996 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 1.9589 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 2.4550 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 2.0103 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 3.0026 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 2.5578 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9831 3.0541 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 0.1726 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4496 -1.4837 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 -0.8833 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 0.5192 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0302 -1.5491 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3809 -0.1545 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 0.4502 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9245 -1.1946 2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 -3.8238 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 -2.5608 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 -4.1147 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -4.3779 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -1.0114 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 -2.1972 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 -0.7668 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -2.1594 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -2.4452 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 0.3912 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 1.5548 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 0.6434 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 2.4623 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 1.6237 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 3.3926 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 2.5905 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 3.5365 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 17 1 0 0 0 0 2 44 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 13 2 0 0 0 0 5 24 1 0 0 0 0 5 49 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 40 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 M END > 155774 > 1 > 1 115 41 99 145 87 52 100 30 84 78 136 97 77 32 68 42 102 75 47 120 117 144 63 82 27 83 35 74 51 9 104 140 61 91 8 113 146 62 88 124 94 67 114 79 34 98 54 143 21 18 19 126 48 147 119 37 7 66 131 112 39 95 64 10 33 133 73 107 43 38 138 108 80 26 85 22 50 105 122 25 121 53 44 58 89 5 59 70 36 14 65 129 118 55 17 93 130 71 72 127 90 56 13 128 16 139 96 142 110 28 46 125 76 49 134 23 135 2 40 92 103 137 20 132 45 60 3 6 57 106 11 24 101 109 111 123 86 12 31 116 4 81 69 15 141 29 > 32 1 -0.56 10 0.3 11 0.28 12 0.28 13 0.69 14 0.27 15 0.3 16 0.27 17 0.28 18 0.28 19 0.08 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 3 -0.36 4 -0.57 40 0.37 41 0.36 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.53 6 -0.66 7 -0.73 8 -0.9 9 0.3 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 1 8 cation 1 8 donor 6 1 6 9 10 11 12 rings 6 19 20 21 22 23 24 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0002607E00000001 > 47.8234 > 55.829 > 104564 63 18335416829380863032 10708813 3 18198901603020092239 11513181 2 17915456095456775599 12422481 6 17977692839267665929 12539773 59 17632291307023910807 12553582 1 18337676429002935204 12788726 201 18410009923413676976 13075007 39 17896624931943865499 13122387 1 16104730615271482070 13140716 1 18264770046411321810 13402501 40 18335979770575323758 14178342 30 17474944810425086488 14251757 17 17825928365797406157 14765038 42 18199766888902150792 14840074 17 18335433399665364728 15420108 30 17987806198848512419 17093844 170 18336818728328728872 17357779 13 18335413543609490708 19930381 70 18337666516403051871 20621476 7 18410577266585768610 21796203 349 18046662059550990608 22113638 7 18267862963645114710 25265897 201 17201386145672714742 3014063 31 18338792308450084279 3027735 51 18338793408172896945 3052486 1 18190469255790659374 474 4 18411418440279048123 > 449.62 7.7 4.97 1.35 1.15 0.2 -0.01 -1.78 1.62 0.12 -1.01 -0.74 0.3 -0.07 > 912.189 > 260.6 > 2 5 10 $$$$