46045381 -OEChem-04242417543D 46 48 0 0 0 0 0 0 0999 V2000 -3.2872 1.8112 -1.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 0.6581 -0.2045 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2638 1.4248 0.5511 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6444 -1.2857 -0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 2.1831 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 2.7244 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 1.1703 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 1.2142 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 2.6454 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 -0.3357 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 0.7079 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 2.1392 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3849 0.6503 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 1.9459 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0729 -0.8174 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -0.6676 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 -1.3758 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3264 -1.6227 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 -1.4579 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 -0.1858 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 -2.7394 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0362 -2.9862 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 -3.5446 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5954 -1.7357 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 -0.5204 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 3.7621 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 2.7813 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 0.8443 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 3.3985 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 0.0059 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 -1.2617 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 -0.0470 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 2.5074 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 1.0256 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6837 1.0113 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2280 0.8408 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 1.5651 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 -0.7618 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 -1.1993 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -1.8498 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 0.4349 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 -3.1744 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 -3.6133 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 -4.6063 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 -2.3477 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2038 -0.1694 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 34 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 24 2 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 46045381 > 1 > 1 111 101 107 112 75 117 54 63 120 41 16 6 31 55 67 105 118 96 60 108 12 43 3 116 13 52 87 22 88 92 121 82 66 119 29 15 37 104 113 56 115 94 19 57 27 32 26 98 45 36 122 78 68 35 85 58 39 34 91 4 2 65 49 79 89 103 106 30 100 44 24 90 93 74 28 21 11 47 20 14 5 76 102 61 10 33 123 51 80 62 38 71 97 84 95 9 81 50 59 17 46 72 124 114 110 23 77 99 109 48 69 8 83 40 70 86 64 53 42 73 25 7 18 > 40 1 -0.57 10 0.51 11 -0.15 12 -0.15 13 0.44 14 0.57 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.16 28 0.15 29 0.15 3 -0.73 32 0.15 33 0.15 34 0.4 37 0.37 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.14 6 0.2 7 0.1 8 -0.15 9 -0.15 > 8 > 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 15 17 18 21 22 23 rings 6 4 16 19 20 24 25 rings 6 5 7 8 9 11 12 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02BE98C500000001 > 69.9927 > 40.596 > 10042902 136 18408602586630941245 10319688 45 18336546027854919581 10391435 84 18339348738928136336 11315621 136 18187648067054958575 11393246 34 18201996647112276551 11477941 20 16732701627657779108 117089 54 18118974826228547779 12422481 6 17632579361574131782 12522641 68 16957862720077218980 12643181 29 18408881820262197973 12760667 363 18342172293794814135 13257819 101 12179846091328915640 13690498 29 17749105574296009557 13782708 43 18271802385823587450 13878862 14 14851899084353817110 14211702 104 18412548725710691318 14251751 18 18342178885846913790 14251764 75 11206234622750373527 14279260 333 18187078438755362874 14461889 52 18201144504669155010 14950920 106 16056311860175195947 15183329 4 17312820489733391226 15352257 5 18201439138951120678 15510800 12 18341045311472232783 15728490 51 18411136970451307820 17627616 140 18042398024293198531 17780758 139 17989490706312542593 19438510 23 10231767703458004685 20281389 69 8574424335982222244 20621476 21 18273218577863659470 21054139 6 18040715845012237578 21307412 95 18336252540814135271 21424621 283 10087634901964185340 21623969 137 17275104999217577950 229767 44 17917429873263177471 23379529 103 18263928915884590659 23428019 142 17530686536817983195 249057 3 18260545590031796581 25122255 55 18272658926212804910 2838139 119 7853570201859641338 397830 11 18130493228557401064 4073 2 18201720592420969560 445580 160 18412546483294898007 4625314 4 18339080394326137772 54039377 194 18187938295834603339 6431902 208 18411133658177259687 8863177 126 18272647969983270048 999808 66 18131350787333662190 > 493.68 19.86 3.81 1.24 27.23 0.87 0.07 17.45 -0.3 -5.91 0.52 -0.23 0.2 0.89 > 1055.222 > 270.7 > 2 5 10 $$$$