17579079 -OEChem-04242409403D 45 47 0 0 0 0 0 0 0999 V2000 2.5905 2.5842 -0.8507 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 1.9589 -0.9653 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 -0.9712 -0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 -3.0585 -0.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 -0.5744 -0.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3338 0.5875 -1.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1657 2.6782 1.4631 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 0.9388 2.5579 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 0.1790 -0.4364 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5963 -1.0705 0.7298 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -1.1018 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -0.9389 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -2.3035 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0886 0.0520 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 -2.2110 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 1.4687 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 1.3635 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 -0.6351 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 1.5441 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 0.5396 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3624 -1.3991 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 0.5099 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6150 0.9502 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5499 -0.9884 -1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1762 0.1863 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8735 0.4459 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 1.3598 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6064 -0.7550 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 -1.3392 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 -0.1806 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -1.2413 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 -0.8471 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 -1.8479 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 -2.3850 2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 -3.2290 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 -0.4856 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4751 2.5442 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 -2.3181 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1251 1.8555 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9832 -1.5863 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 1.1697 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3757 -1.1458 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3873 -2.2498 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6276 1.4192 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 3.2234 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 22 1 0 0 0 0 5 29 1 0 0 0 0 6 25 1 0 0 0 0 6 44 1 0 0 0 0 7 27 1 0 0 0 0 7 45 1 0 0 0 0 8 27 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 18 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 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 28 29 2 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 M END > 17579079 > 1 > 2 147 45 28 19 85 160 83 107 78 49 129 23 34 1 38 41 146 57 62 63 119 164 89 132 59 79 32 44 145 161 114 127 171 64 124 48 80 69 118 70 144 13 20 4 76 105 68 84 56 117 116 93 52 81 43 149 17 97 77 27 169 148 46 122 134 168 87 7 67 16 154 73 50 152 135 26 167 35 100 88 25 140 166 6 104 174 54 74 162 120 108 51 96 126 55 66 71 86 121 102 172 9 5 58 98 115 156 110 130 10 30 158 12 15 136 95 109 111 139 37 131 33 14 103 94 60 157 82 3 42 155 99 112 61 53 141 92 151 22 133 165 101 153 163 113 138 125 170 123 142 40 47 24 8 65 106 11 36 39 31 18 75 29 91 128 159 72 143 21 173 90 137 150 > 38 1 -0.24 10 -0.55 12 0.3 13 0.06 14 0.62 15 0.57 16 0.58 17 0.12 18 0.12 19 -0.11 2 -0.38 20 0.09 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.63 28 -0.15 29 -0.01 3 -0.57 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 45 0.5 5 -0.28 6 -0.53 7 -0.65 8 -0.57 9 -0.42 > 8.4 > 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 7 8 27 anion 5 1 9 14 16 17 rings 5 5 22 26 28 29 rings 6 18 20 21 23 24 25 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 8 > 010C3C4700000002 > 69.1606 > 60.965 > 10670039 82 18343297042566142521 11089746 13 18343302587205222160 11211813 89 17894351078000375422 11315181 36 18272090526040940745 11672396 43 18115314513433254767 12107698 1 17203888578672274689 12422481 6 18341059545141135574 13947920 75 18343297067882278459 14117953 113 18113613470076052741 14251758 9 17821450175185755322 14347424 109 18409722990166587904 15064981 113 18060708277192137796 15142383 8 16805319990459394412 15183329 4 18333732416707073470 15444296 121 14779547851353148781 15461852 350 17131836491029878548 16993438 75 17678730146717249333 19489759 90 17846784013552536675 20028762 73 18342457037131101462 20511986 3 18339633551289523818 21279426 13 18186803621225035670 21298829 104 18336827486120856613 21365058 27 11891332037083243640 21521721 280 9151167663079744846 22149856 69 10231491751625035998 23198884 109 18202282506912979403 23559900 14 18128811031348413689 23569917 315 18335989743717401363 2838139 119 18409448102867777941 335352 9 18260266369680106222 3459 83 18410015433698325530 3633792 109 18411413969718571013 4017518 198 17989494026745074742 4169191 19 18262809591852733980 444769 64 18259990353485665338 5104073 3 18262806306186486912 59755656 215 18040995112328414886 6009941 240 16443068304854868008 6299153 45 18409729517794223842 6328613 192 18115316691055137620 9862886 166 15195282066574605991 9965369 4 18410012139368582978 > 559.33 20.09 2.62 1.49 14.31 0.1 -0.59 -0.08 2.76 -0.58 -0.08 -2.18 -0.31 -1.31 > 1182.483 > 314.9 > 2 5 10 $$$$