69362263 -OEChem-05052414463D 53 56 0 1 0 0 0 0 0999 V2000 4.4297 -1.9811 0.7283 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4957 -0.4572 -0.8075 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2831 -1.6762 0.6307 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 0.2354 -0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 2.7813 -0.6524 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 -0.9059 -1.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -0.4878 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0127 -1.1124 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -0.8274 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9246 -0.6987 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 -1.1156 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -0.8247 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7640 0.2146 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 0.0185 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1322 -0.1764 1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1736 1.4517 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 -0.0144 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 -0.8772 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -1.6804 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9100 0.6698 1.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9513 2.2981 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3196 1.9071 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -0.9355 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0303 0.4809 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5743 1.7264 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8566 -0.5465 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9445 1.9446 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2270 -0.3283 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7709 0.9172 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1108 -0.4459 -2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 -1.9947 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 0.5953 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 -0.9846 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4062 -0.5813 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 -2.1544 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1958 -1.7491 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2092 -0.5078 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 -1.3716 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 0.6975 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8291 -1.1412 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8919 1.7699 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 0.6242 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -2.3734 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1984 0.3646 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2699 3.2617 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9254 2.5659 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1075 1.0407 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5204 -1.5396 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 2.9103 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8719 -1.1278 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8380 1.0870 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1787 3.6738 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 2.6653 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 2 0 0 0 0 3 19 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 47 1 0 0 0 0 5 25 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 6 31 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 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 16 21 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 69362263 > 0.8 > 1 95 62 118 64 94 86 65 51 96 82 46 127 41 52 79 98 36 56 102 23 70 129 103 112 92 57 69 34 43 88 89 123 18 60 26 6 105 107 27 77 122 15 109 61 68 113 126 20 128 9 91 28 25 93 58 48 84 29 50 100 121 3 8 66 114 31 108 35 33 99 54 53 117 67 24 78 59 22 124 40 44 85 39 115 30 42 16 38 74 37 104 47 19 32 45 75 4 76 83 120 119 13 110 111 21 80 63 116 17 87 73 81 10 71 90 106 72 55 11 97 125 49 2 101 12 14 5 7 > 45 1 -0.57 10 0.41 11 -0.29 12 0.34 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.16 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 0.12 25 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.62 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.9 50 0.15 51 0.15 52 0.4 53 0.4 6 0.27 7 0.14 8 0.41 9 -0.17 > 6.8 > 10 1 1 acceptor 1 2 cation 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 13 15 16 20 21 22 rings 6 2 6 7 8 9 11 rings 6 24 25 26 27 28 29 rings 6 3 12 14 17 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0422625700000001 > 98.9144 > 50.749 > 10 15 17675923200809668827 10066227 49 9871477512459627044 10533779 47 17313656067832266714 11135609 127 12822998869353333930 11135609 99 11747230064473531497 11181472 205 17702955725203003082 11315181 36 18410569605593428799 11386260 185 13686004424064071650 11408170 132 16630260103855027852 11411753 3 16662318491213887303 11456790 92 18040988536860429880 11578821 258 17918272090670017632 12082328 90 18201716276032026935 12089408 11 18201995547832666182 12539765 74 18272657852814405622 14617042 71 18262520411994974548 14849402 71 18334859467322793013 14931854 50 14333131862320720495 15183329 4 13830134975142771519 15198563 99 14404921184354045314 15347590 135 16660360359762510193 15392192 104 13623531243537555146 15461852 350 16917340460154088773 15604295 49 17560507504308984520 15690457 1 10665225960657773256 15706992 2 18411149046923372177 1577012 14 18201714050932953559 16728433 281 16701190660125963625 16989713 51 16844434116064902319 17093844 174 16805318874258495159 1754908 1 16226047799007348648 1754911 235 13614524051712289920 1768 124 10953727899149870104 1818759 1 12324240546952927584 19315958 150 18410579452788107947 195137 175 18059856164634268953 20165401 70 8285941072652799952 2026 5 9222967970980976744 20505436 4 18272928311047410703 20721686 146 17916307148386841773 21095123 293 18343866614721428273 21130935 74 18040435465142139011 21521721 280 18187362134208591898 22224240 67 17748824133088284290 23576562 1 15050865617014122281 24204213 310 18272094872501749345 24771293 8 18260267481464784302 249057 3 16128651989582253347 2747138 104 16805605837016552023 3092352 35 18201997741939047159 3178227 256 17167865266225755262 335352 9 11455886993095612938 3383291 50 14634874149977933665 3633792 109 18060144211238542398 3711267 37 18131358522085206568 4093350 32 18341051835353702814 4169191 19 18342453721611293653 4339292 15 13695872563146835099 44389302 135 11386903603626631584 44802255 64 16988842770781521301 504579 68 13973963203489188013 5104073 3 16733814273611659841 54039377 194 8502653705667540217 5758199 1 18259983777431954843 5911458 16 18343869913435516785 59682541 35 16587744252529880016 6201320 82 17201935722206337161 9953998 17 17385445419529518451 > 571.01 31.44 2.07 1.38 4.92 1.12 -0.14 21 8.71 0.35 0.12 -2.44 -0.1 -2.21 > 1240.364 > 308.5 > 2 5 10 $$$$