44420924 -OEChem-04192402383D 54 58 0 1 0 0 0 0 0999 V2000 3.0284 1.7318 1.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8994 1.9655 -2.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 4.1275 -0.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -1.6305 0.6929 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -0.2582 -0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -2.3298 -0.4889 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 1.5479 2.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 -0.7538 0.2404 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 3.1285 1.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 -3.1604 0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 -4.7611 -0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 -0.8030 -1.8107 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 1.8608 -1.2013 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3989 1.2510 -0.2399 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1128 3.2083 -0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1911 2.8881 0.9203 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8638 2.5169 1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -1.0937 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 -1.0471 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -2.3734 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -3.4299 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 -1.8583 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2428 -2.3520 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 -1.4713 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 -2.7788 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 -0.0578 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5657 0.3362 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 -1.9003 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 0.9274 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 1.6715 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9744 2.2671 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 2.6311 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 1.2925 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 1.5658 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 3.6494 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 3.7034 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 1.0668 -2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 4.9621 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4811 -0.6343 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 1.0941 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 1.2462 2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 2.7645 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8737 -3.2400 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 -1.8110 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -3.3771 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -3.3927 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3805 -2.8867 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -4.9653 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 -5.5112 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 -0.8250 -2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 0.6634 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3158 1.9559 -2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 3.0314 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7739 3.6777 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 37 1 0 0 0 0 3 15 1 0 0 0 0 3 38 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 19 2 0 0 0 0 6 20 1 0 0 0 0 7 17 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 18 2 0 0 0 0 8 22 1 0 0 0 0 9 17 2 0 0 0 0 9 42 1 0 0 0 0 10 21 1 0 0 0 0 10 22 2 0 0 0 0 11 21 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 18 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 44420924 > 1.4 > 1 69 15 60 51 17 43 29 19 37 45 49 81 48 76 8 55 42 72 67 38 59 27 44 47 21 33 84 13 71 26 41 70 50 40 78 46 12 39 66 77 53 36 20 34 83 56 32 58 57 28 4 35 82 61 79 31 14 65 6 5 62 10 7 54 74 68 63 64 11 9 25 23 80 2 24 73 18 52 3 22 16 30 75 > 45 1 -0.56 10 -0.62 11 -0.9 12 0.03 13 0.28 14 0.54 15 0.28 16 0.34 17 0.44 18 0.11 19 0.04 2 -0.68 20 0.23 21 0.41 22 0.7 23 0.18 24 -0.18 25 0.28 27 -0.15 28 -0.3 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 37 0.4 38 0.4 39 0.15 4 -0.36 40 0.4 41 0.4 42 0.4 47 0.15 48 0.4 49 0.4 5 0.05 50 0.27 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.85 8 -0.57 9 -0.85 > 7 > 20 1 1 acceptor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 7 donor 1 9 donor 3 5 6 19 cation 3 5 8 18 cation 3 7 9 17 cation 3 8 10 22 cation 5 1 13 14 15 16 rings 5 12 24 26 27 28 rings 5 5 6 18 19 20 rings 6 26 27 29 30 31 32 rings 6 8 10 18 20 21 22 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 02A5CF3C00000001 > 75.7267 > 102.251 > 10074138 170 16330706149254057648 10439779 11 18337657660033152178 10815517 723 17405155027939396650 11059048 146 18265634210932317325 11273773 38 17906732497678432477 11513181 2 17124236412912813807 12769317 202 18410007771255578090 14068700 675 18200873964357159744 14114211 80 17619379892270897361 14117953 113 17117760246560319053 14251764 38 18335418027718657221 14395042 70 12776067670623968818 14466204 15 18408316679786272538 14848178 96 18261951946384848351 15064981 194 18336838528866409887 15210252 30 18262522464244867642 15322687 12 18264765476882850913 17921350 177 17917434262740118996 20567600 299 18341610395380613758 20764821 26 18339927120662213473 21860390 5 18341897325108605718 23536364 44 18053980400318206764 23559900 14 18410284809541244875 238 59 18057604471814919035 354706 35 18122615330338128845 460360 51 18334576866900393417 463206 1 18269844116190127585 46939830 39 17750814172494535252 508706 21 18187639211359999525 54672768 99 18263641921463460896 7808743 9 17255127164840746132 > 595.22 10.55 5.63 1.56 8.71 0.64 -0.08 -0.89 -3.78 -4.04 0.3 0.39 -1 -0.04 > 1319.171 > 315.1 > 2 5 10 $$$$