72392 -OEChem-05062414483D 48 49 0 1 0 0 0 0 0999 V2000 0.0305 -0.4606 -0.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 0.5195 1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -2.2252 0.5796 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 -1.4901 -0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 -2.3275 -0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 0.4513 -1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 2.3585 0.1285 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 1.2921 -0.1336 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -3.0211 0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 2.9236 -0.2654 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 -0.0014 0.2286 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5967 1.3778 -0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3639 -1.0379 -0.1798 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0581 0.8236 -0.5143 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7951 -0.5609 0.0930 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0166 1.8456 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 -0.6751 0.8898 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8556 -1.7880 0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8228 -1.3515 -0.5293 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4579 -0.0026 -0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3909 1.0273 0.2160 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0085 2.3224 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 0.0941 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 1.3260 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 -1.3165 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0387 0.7484 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -0.5612 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 2.0089 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 2.8139 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -1.0024 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 -1.9983 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 -1.2902 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1706 -0.1369 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 1.2698 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 3.2811 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 2.4354 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4526 1.3827 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 2.2268 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 3.0286 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5818 2.1276 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 -2.5358 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 -2.8688 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 -3.7423 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 -2.3655 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 -2.3929 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8492 -0.2329 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 3.1402 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2314 3.8126 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 15 1 0 0 0 0 4 44 1 0 0 0 0 5 19 1 0 0 0 0 5 45 1 0 0 0 0 6 20 1 0 0 0 0 6 46 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 18 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 72392 > 0.8 > 3 6 4 23 11 12 14 2 21 16 18 15 9 19 1 10 22 5 17 8 13 20 7 > 33 1 -0.56 10 -0.99 11 0.28 12 0.27 13 0.28 14 0.27 15 0.28 17 0.56 18 0.27 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.27 3 -0.68 35 0.36 36 0.36 37 0.36 38 0.36 4 -0.68 41 0.4 42 0.36 43 0.36 44 0.4 45 0.4 46 0.4 47 0.36 48 0.36 5 -0.68 6 -0.68 7 -0.99 8 -0.99 9 -0.99 > 5.4 > 20 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 11 12 13 14 15 16 rings 6 2 17 18 19 20 21 rings > 22 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 00011AC800000003 > 42.7937 > 101.566 > 10616163 171 18340772636376810446 12173636 292 18410571790813683239 12500047 106 18411138034896406576 12633257 1 18262794039400984930 13140716 1 18191310381484255635 13583140 156 17275090739730846144 14790565 3 17980770337463890321 15196674 1 18410858741979243008 15420108 30 15969355462505082736 15442244 35 18410293567111254762 16945 1 18266461090899348499 17492 89 18412828009854089886 1813 80 13542465392664917035 200 152 18130224964287909135 20645477 70 18413674612859765478 20775438 99 16834828881068419239 21267235 1 18411149029870304866 21501502 16 18408886234987476840 221357 26 18340485668237187519 22393880 68 18341900688515702340 23402539 116 18341327894391775951 23402655 69 18409729543247438340 23557571 272 18131079254742141160 23558518 356 18188219783274300563 23559900 14 18270955873043769624 2838139 119 16662583534056446677 335352 9 18265337197058828734 34934 24 18335983073837866584 350125 39 18410862066431662425 4028521 119 18187356628176290061 4214541 1 18411983546358214804 474 4 17822296824713995044 5104073 3 18409731751171573282 543358 83 18335703789478917682 559249 180 18339642218560355426 633830 44 17458356229857978072 7832392 63 18409450241466118200 9709674 26 18340493356250051574 > 397.61 9.24 3.04 0.87 5.38 0.02 0.02 1.66 -2.02 -1.92 0.11 -0.51 0 -0.38 > 810.063 > 227.1 > 2 5 10 $$$$