67848853 -OEChem-04202407073D 50 53 0 1 0 0 0 0 0999 V2000 -4.3086 1.6058 0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0977 -2.6681 -0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 -1.7676 1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 0.0464 -0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 -0.8896 0.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 0.8627 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 2.2042 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3109 1.0838 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 3.2301 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6048 2.5122 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 -0.3098 -0.4022 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6883 -0.2137 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 -1.6407 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -0.1945 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 -0.1454 -1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 -0.1067 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 -0.0576 -1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 -0.0382 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -3.9839 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 0.0616 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6089 0.1259 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8583 0.8506 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7218 -0.4895 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1050 1.4040 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8755 -1.3022 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2307 0.5780 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1197 -0.7578 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 0.7285 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0526 2.2984 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 2.3791 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9920 0.3663 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4411 1.0100 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0487 3.5662 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 4.1146 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3059 3.0060 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0592 2.5143 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5746 -0.3160 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 -0.2499 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 -0.1591 -2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 -0.0964 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 -0.0046 -2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9085 -4.7046 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 -4.1215 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 -4.1547 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 0.9318 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9268 -0.8645 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1992 2.4462 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8003 -2.3472 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2052 0.9866 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0063 -1.3851 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 13 2 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 21 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 67848853 > 1 > 1 147 18 75 46 106 59 47 21 72 33 10 35 162 27 154 138 76 81 53 118 140 8 49 37 48 120 153 77 170 16 13 136 80 163 143 164 142 65 31 135 150 145 130 34 58 28 63 29 114 60 137 57 9 32 64 92 101 144 54 122 22 69 26 41 128 115 146 113 110 11 155 67 100 126 36 129 25 20 169 45 74 71 159 79 23 12 109 157 123 40 42 39 89 5 95 93 111 55 78 86 105 108 61 87 151 17 119 73 117 91 6 56 171 83 139 30 97 173 107 24 7 38 133 166 103 44 148 85 94 90 3 132 141 68 2 152 51 99 121 102 172 160 127 4 88 112 82 50 15 62 131 43 98 156 14 84 70 168 66 165 19 161 134 124 52 158 116 96 149 167 104 125 > 30 1 -0.08 11 0.2 12 -0.14 13 0.66 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.28 2 -0.43 20 0.46 21 0.2 22 0.04 23 0.23 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 > 8 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 21 22 23 rings 5 6 7 8 9 10 rings 6 12 14 15 16 17 18 rings 6 22 23 24 25 26 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 040B4A9500000001 > 70.322 > 35.595 > 10 15 18202283628305307599 10165383 225 18260833752794423884 10411042 1 18051695435490345358 10595046 47 18343304755989886905 10673678 19 18194127541298448096 10835480 77 18410011044321052329 11315181 36 18273217509323988705 11719270 70 17561082467243487503 11991303 11 17346593131941624181 12236239 1 18113057130235171219 125118 31 18343585118813180705 12516196 113 18259985976950998189 12596602 18 18408603656541846545 13073987 5 18411985732786757857 13383665 225 17677068849694103612 13533116 47 18336268951056004138 13835254 42 18188490172956946364 14347424 109 18408599236946892562 14461889 52 18262519315828164066 14565420 104 18338229496959314856 14933364 13 18411138047913229089 15131766 46 18054782047358999484 15183329 4 18411986819413315131 15419008 91 17822276999535678973 15475509 35 16951111878154853586 15890870 6 18267869566113356648 17844677 252 18339931415371091832 18335252 98 18410859906237172891 19427546 62 18337111293449061586 20157964 124 18412827988758171480 20505436 4 17917144018400214214 20511986 3 17967803956246228443 20771845 171 17346328093884103620 21130935 74 18408890607855489331 21150785 3 17560802164945659781 21315764 268 18408601431464528709 21344244 78 18130213845545794122 21641784 216 16630262345422210857 21859007 373 17604700059189005437 22224240 67 17531241798578996737 22956985 138 16268853822997673894 23081809 10 17203334373356105291 23522609 53 17631475452448783017 23569943 247 12462198460965179565 23845131 108 18266458892536041130 255183 451 17986684658545070150 29717793 49 17749398044262189303 34797466 226 17917439734518118428 3663271 9 18413393116344447177 4073 2 18187650266173627947 4093350 32 18335136488433819970 4112364 45 17988062496922730720 4325135 7 18272934955055264365 4340502 62 18335420197167992498 444735 82 18260551172793144076 4874694 18 18335133228569719707 6441014 3 17112974067834275018 8988823 20 18410012113836409342 > 536.91 24.17 2.86 1.02 34.71 1.21 -0.26 -4.39 1.94 -7.35 0.27 -0.42 0.1 0.78 > 1148.539 > 299.2 > 2 5 10 $$$$