24982615 -OEChem-04242421413D 41 43 0 0 0 0 0 0 0999 V2000 -0.9428 1.6148 -0.5001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 1.6518 0.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 1.0121 0.2436 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8845 -0.5066 -0.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9227 -1.0869 0.5429 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 1.1648 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 1.4672 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3836 -0.1127 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 2.1863 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 0.2943 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 2.3376 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 0.4456 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 0.4345 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7136 0.0288 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8942 -1.3672 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 0.6118 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2418 -0.7015 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5541 -1.0840 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 -2.4798 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 -2.3382 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8830 -1.8911 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9395 0.2957 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2120 -2.0331 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2661 0.0559 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0176 1.8836 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 2.8703 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 -0.4924 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 3.1349 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 -0.2326 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 -0.4479 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 0.2793 -1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1065 1.0008 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 -1.5036 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 -1.2855 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5897 -0.9739 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3556 -3.4558 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -3.2044 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3696 -2.6903 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5291 1.2490 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7576 -2.9419 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8554 0.8010 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 34 1 0 0 0 0 5 23 2 0 0 0 0 5 24 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 24982615 > 0.8 > 1 102 125 39 71 51 140 93 81 75 136 65 28 119 15 13 32 106 115 3 61 17 94 87 14 91 105 92 58 59 135 22 57 46 24 54 78 64 120 60 85 138 134 77 73 27 4 98 111 43 99 30 133 97 56 16 10 40 82 116 31 48 44 69 63 89 19 137 25 72 41 108 9 34 5 29 128 132 49 114 6 107 121 118 36 95 96 124 109 2 7 123 131 130 18 117 53 37 90 84 26 76 103 126 113 23 139 80 33 21 129 45 79 52 104 8 42 100 38 122 88 86 35 127 74 83 11 55 20 70 112 101 12 50 47 62 66 68 67 110 > 39 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.34 14 -0.15 15 -0.15 16 0.57 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 0.16 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.6 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 5 -0.62 6 0.1 7 0.08 8 0.1 9 -0.15 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 acceptor 6 5 17 21 22 23 24 rings 6 6 7 9 10 11 12 rings 6 8 14 15 18 19 20 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017D345700000001 > 91.1385 > 45.682 > 10 15 16845573144742184185 10299344 5 18409733966979129764 10625338 86 14692568802131387698 106641 1 17988920094485481664 11456790 92 17775017812615389571 11646440 116 15913329091460349264 12166972 35 18334015012037726532 125118 31 11024105465010758410 12592606 108 18412541033730609095 12616971 3 17060050488605952157 13248334 5 18122343742630405924 13533116 47 18338233868281317832 13540713 5 16628253666669778668 13668630 136 17095525132460147579 13673619 4 18187080654747081388 13685833 64 18409166610626671944 13782708 43 18333444339822206141 13885169 127 18261672584975665613 13968360 50 12612744710348970440 14178184 131 18271245053466850007 14216079 64 18408321090501166943 14251764 18 18201439202911140172 14347424 109 17988921210433550608 14556957 393 14924233663914471342 14598715 104 13542191537662134595 14767858 380 12540694816685581302 15183329 4 12540691518382878127 15198563 99 16443336534131313847 15301273 46 17060347292721388252 15352257 5 18333732424680057003 15475509 35 18411691072624289898 17134984 74 17385722487680243674 1768 124 18272932717556950518 18335252 98 18411135832495717536 19301679 30 17845098372687009574 1979834 28 16917354710407223044 2026 5 17532363176693074466 20526848 3 9799691506219715814 21049683 271 18409450311135901428 21130935 74 18270679887114163603 21150785 3 15140682483792099966 21267235 1 18342177744271862564 21344244 181 17967254204268671538 21585481 151 17989492909367456686 22224240 67 13183020713755816413 23522609 53 18122376602971422653 23569943 247 18261670372988660507 2748736 6 9367344834091188806 2838139 119 10519982647655259762 28498 318 18333728014528904757 328310 630 8574434266131389527 33382 64 18335699412928413608 33532 11 18408321085916185738 34797466 226 16805324435513689100 4073 2 18120935276370264408 4107672 100 17531802442747391045 439807 62 18334013878113015078 465052 167 18272087189347100868 5104073 3 16701191763288530795 5385378 56 14979965739858101204 54039377 194 18339081485400928870 543368 44 9439406831229893107 5718773 13 18410290328700924583 5937810 71 12107774191399113671 6327066 14 8502359050032088930 999808 66 18114189639980930659 > 467.23 25.27 2.5 0.86 14.73 0.39 -0.02 19.51 3.72 -1.74 0.36 0.16 -0.05 -0.55 > 1007.228 > 252.7 > 2 5 10 $$$$