52109697 -OEChem-04252402013D 62 66 0 0 0 0 0 0 0999 V2000 -5.2835 -0.7884 -1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 1.0119 -0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -0.4076 0.2537 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 0.2321 0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 0.3129 0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 -2.0204 0.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 1.3934 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 1.6833 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 1.7780 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 3.1880 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8646 3.2365 -1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7806 3.5486 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 -1.4545 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 0.9741 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0464 -1.0437 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 1.1730 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 -0.0295 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 -0.7172 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 -1.3364 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8732 0.5416 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -2.3275 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 -1.6691 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 0.0271 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3622 1.3745 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 -3.6477 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 -2.9965 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 -3.9866 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0987 0.3454 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7197 1.6928 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5879 1.1784 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2436 -1.2667 -2.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 2.2020 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 0.5445 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 1.2021 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 1.5486 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 1.6393 -2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2293 1.1125 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 3.6471 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 3.6326 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 3.8871 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 3.4946 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5962 3.0414 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9515 4.6242 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 -1.6476 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -2.3950 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 1.6820 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 1.2193 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 -1.8514 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 -0.9567 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8311 2.2101 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 1.0278 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -0.9207 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7179 1.7796 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 -4.4414 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 -3.2576 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8328 -0.0158 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 -5.0253 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1016 2.3382 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6448 1.4263 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 -1.9013 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6899 -0.4479 -3.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 -1.8985 -3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 31 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 17 2 0 0 0 0 5 18 1 0 0 0 0 6 18 2 0 0 0 0 6 21 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 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 52109697 > 0.8 > 4 142 32 130 55 28 92 37 97 148 103 35 107 11 140 3 43 106 90 104 65 117 124 22 59 14 123 60 48 75 69 33 121 151 72 139 5 141 76 110 6 41 24 144 149 25 122 150 67 54 45 50 66 70 46 120 125 9 62 101 113 47 153 91 143 49 99 94 114 84 58 16 138 108 96 64 115 34 136 53 42 44 135 131 74 81 102 112 134 36 147 10 132 57 18 73 127 68 17 31 146 105 39 71 119 29 63 116 87 93 56 51 85 78 95 26 15 128 52 111 98 129 2 154 100 88 86 137 12 61 77 89 83 133 27 80 13 23 79 126 30 7 21 152 40 38 109 1 118 82 20 19 145 8 > 34 1 -0.36 13 0.37 14 0.37 15 0.37 16 0.37 17 0.41 18 0.72 2 -0.84 20 0.1 21 0.31 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 0.28 4 -0.84 5 -0.62 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 0.37 8 0.37 > 6.6 > 8 1 1 acceptor 1 4 cation 4 3 5 6 18 cation 6 19 21 22 25 26 27 rings 6 20 23 24 28 29 30 rings 6 3 4 13 14 15 16 rings 6 5 6 17 18 19 21 rings 7 2 7 8 9 10 11 12 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031B218100000004 > 140.0885 > 40.631 > 10 15 16226048933232129581 10050765 1 18410014372541548387 10165383 225 18260840323867598524 10411042 1 17904482905815755610 10462674 125 9651013465612892781 10554248 39 18129090140098337733 10595046 47 18271802441526033123 10721379 63 18341060614619984782 11135926 11 18335982051324264540 11297750 10 17605825925205464710 11443803 9 17560232648504168836 12166972 35 18199466559008305490 12236239 1 18271524218071771587 12616971 3 18270678663222583215 12788726 201 17560814177779244665 13248334 5 18410012101489986986 13533116 47 18410576149878284968 13540713 4 17969524725903270290 13878862 14 18262223456995377340 14118638 360 18339357582751543799 14415360 78 17978781634715193588 14528608 73 18272933851301267373 15081414 286 18040720268243302005 15082195 135 18191859226896809175 15183329 4 17847065471956260173 15250474 111 18059279999378442311 15276724 80 18337953390475842621 15483637 11 17973442096633208092 1577012 14 18272652342734906165 15840311 113 18261679169545587389 16993427 108 17608637320577701482 19427546 62 18335143107184540946 1979834 28 17967256416319279388 20554085 129 18129371761415432608 21033648 144 18334007316146837727 21033648 29 17167855341073253815 21344244 78 18198611143757588042 22311459 1 18264208002543824850 23081809 10 18273210890140958367 23522609 53 18059032609188183945 23559900 14 17968106299878550578 23845131 108 18261959664863670314 249057 25 17988084370562934529 255183 451 17984148055049855982 3004659 81 18059295353168801322 34797466 226 15339109165693101571 394071 54 17821733857211862156 397830 11 17459207299255245073 4015057 19 18407759231790958859 4073 2 18261679263602292971 44317340 157 18336541617160286053 44555599 121 18200038318261768121 4516262 110 18409726300526433924 504579 68 18343865506940911605 5104073 3 18260550047521729835 513532 50 17418375801297653360 5385378 56 18335423478470311128 5470011 282 18336529604859719215 5912855 24 18270396213172849847 6697151 62 17610032617200574203 67856867 119 18342452617018890418 9849439 229 18268423719741024080 9962374 69 18336536132202712586 > 607.19 20.53 4.26 1.39 28.04 1.22 -0.74 -10.72 -3.24 -11.28 0.54 1.36 -0.38 -3.33 > 1314.365 > 327.9 > 2 5 10 $$$$