56028163 -OEChem-05062420193D 60 64 0 0 0 0 0 0 0999 V2000 -6.1519 1.3547 -1.8091 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 -1.7732 1.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9993 -0.4551 -0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 1.9142 0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 -1.9517 0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6983 -0.3641 0.1853 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2076 1.9206 0.7126 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 -0.3380 -0.3828 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5906 -1.2573 2.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9267 -2.4090 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 -1.8418 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8992 -0.7837 1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5726 -1.4668 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 -1.6656 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 0.9475 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2884 -1.1928 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 -0.9682 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8886 3.0791 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8123 2.9694 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 -2.0091 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 0.2830 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 -0.5478 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -1.7989 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 0.4932 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6634 4.3121 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 0.8394 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 0.7415 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6243 1.0102 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -0.2945 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3704 1.6728 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9649 1.3681 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -1.2813 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9595 0.3968 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6344 -0.9035 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8919 -0.4157 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8123 -1.5929 3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6363 -3.2095 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 -2.8530 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0623 -2.8226 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 -1.1384 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6467 -1.5855 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3147 0.0413 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0684 -1.2436 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1098 -2.3466 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 -0.2529 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 -1.9336 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5821 3.7326 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 -2.9888 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 1.1009 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1367 -2.6192 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 1.4882 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6205 4.7530 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 4.0947 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1063 5.0569 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 -1.1460 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1882 2.7034 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2327 2.3746 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0483 -2.2877 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 0.6606 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4273 -1.6359 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 27 1 0 0 0 0 3 29 1 0 0 0 0 4 26 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 15 2 0 0 0 0 7 18 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 24 2 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 2 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 56028163 > 1.4 > 1 70 27 76 77 19 66 62 30 28 15 49 29 6 61 33 75 44 64 16 32 21 52 20 9 43 68 58 54 73 42 11 35 47 69 63 57 3 34 12 13 10 25 55 60 17 53 2 31 7 65 23 51 5 46 40 4 67 38 45 26 18 14 41 56 36 8 37 39 22 50 48 59 74 24 78 72 71 > 43 1 -0.08 10 0.3 11 0.3 12 0.37 13 0.37 14 0.57 15 0.46 16 0.2 17 -0.14 18 0.05 19 -0.11 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 0.18 26 0.71 27 0.05 29 0.14 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.82 60 0.15 7 -0.57 8 -0.55 > 8.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 3 6 7 15 cation 5 1 7 15 18 19 rings 5 3 27 28 29 30 rings 6 17 20 21 22 23 24 rings 6 28 29 31 32 33 34 rings 7 5 6 9 10 11 12 13 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0356EC0300000001 > 82.1044 > 50.85 > 100830 39 18410291393969254821 10299344 5 13623521381765498906 10462385 53 16081084866307743640 10533779 47 18271261460278649178 10577160 183 17132106927329086198 10580692 12 18411698790169057758 10625338 86 18412824694159891016 10666366 153 18130797733601946358 10674148 151 17968090946256255840 11135926 11 16917356930589284495 11477941 20 14405187249209656587 12104220 1 13190336838589050941 12539745 222 17749112223174006155 12664476 115 18060699503333333665 13811026 1 18202566151496670564 13885169 127 18409446994613091684 13914758 101 18411419514373682978 14150023 24 18201998833441223086 14856354 85 16515684476933967487 15021287 119 15502382235918704543 15145344 5 17202775782641761778 15289351 153 18339634560717757642 15301273 46 18260266357006408398 15461852 350 12031789184506546392 15604295 49 18129653236171181632 19611394 137 18261680362808010913 21792965 68 17968648333694604053 23576562 1 11311765172757543458 2747138 104 12107784129826335934 4169191 19 17775569710563299239 437795 83 17846779568694629785 44802255 64 17775844610704625479 54039377 194 12757153510915357067 6201320 215 18272369724548296185 6691757 9 15984829293307065710 > 666.02 32.78 3.29 1.37 62.71 2.88 0.24 9.23 5.8 -8.14 0.34 -3.12 -0.31 2.02 > 1437.721 > 366.8 > 2 5 10 $$$$