60186726 -OEChem-03282410283D 74 79 0 1 0 0 0 0 0999 V2000 3.5200 1.5350 -2.2878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9559 0.2369 2.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -5.7244 -0.4131 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4927 -1.8707 -0.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 2.4921 0.1830 N 0 0 2 0 0 0 0 0 0 0 0 0 3.8392 -0.9899 -0.0983 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 1.1861 1.1598 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 0.7814 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0255 -0.8798 -1.5476 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 0.7202 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 2.0679 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 4.8753 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 -0.2892 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 1.5359 0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9048 3.8526 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 0.9203 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 0.2651 2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 6.2178 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 5.2410 -1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 0.1208 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 1.7536 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3132 1.1302 2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 -1.7105 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 1.7758 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -2.1175 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -2.7014 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2771 -1.0306 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 -3.4548 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 0.7064 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0803 -4.0425 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 -4.4122 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 -0.0775 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 -6.0391 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4046 -1.3809 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2354 0.1816 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7171 -2.3084 0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5185 1.4333 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 2.8492 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 1.9564 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 4.8678 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 1.6813 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 3.9833 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8768 4.0673 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 1.3802 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 -0.0611 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 -0.7637 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 0.2549 2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 6.4087 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 7.0844 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 5.4487 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 4.7740 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 2.7893 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 1.7867 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 0.7167 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0372 2.1552 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2717 1.1603 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7429 2.8049 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 -2.4432 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6712 -1.9457 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7405 -0.1952 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 -1.0206 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4217 -3.6889 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -4.7969 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 1.7059 -3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 1.6257 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 -7.1240 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 -5.7889 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 -5.5828 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0642 -2.1700 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9142 -3.3484 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6327 -2.1652 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6870 1.6877 -2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4248 1.3579 -2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6582 2.2601 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 64 1 0 0 0 0 2 29 2 0 0 0 0 3 31 1 0 0 0 0 3 33 1 0 0 0 0 4 9 1 0 0 0 0 4 34 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 6 27 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 29 1 0 0 0 0 8 29 1 0 0 0 0 8 32 1 0 0 0 0 8 65 1 0 0 0 0 9 35 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 40 1 0 0 0 0 13 20 2 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 28 1 0 0 0 0 26 30 2 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 31 2 0 0 0 0 28 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 M END > 60186726 > 1 > 1 77 85 28 22 91 34 24 87 36 97 61 88 111 57 110 81 3 27 105 49 54 68 5 104 99 103 51 69 58 56 60 62 102 14 40 73 96 83 108 17 29 18 10 21 11 72 64 46 41 44 48 47 45 39 93 23 109 89 42 52 66 82 55 20 13 7 50 37 63 80 86 35 65 100 9 75 112 92 84 53 31 101 98 90 15 70 67 95 71 6 43 78 107 30 74 12 4 94 32 19 16 106 2 38 25 33 8 26 79 76 59 > 44 1 -0.68 10 0.18 11 0.27 12 -0.19 13 -0.18 14 0.45 15 0.37 18 -0.2 19 -0.2 2 -0.57 20 -0.33 21 0.3 22 0.3 24 0.28 25 -0.15 26 -0.15 27 0.26 28 -0.15 29 0.69 3 -0.36 30 -0.15 31 0.08 32 0.06 33 0.28 34 -0.04 35 0.11 36 0.18 37 0.18 4 -0.02 40 0.1 48 0.1 49 0.1 5 -0.81 50 0.1 51 0.1 58 0.15 6 0.05 62 0.15 63 0.15 64 0.4 65 0.37 7 -0.66 8 -0.49 9 -0.41 > 9.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 cation 1 8 donor 1 9 acceptor 5 4 9 32 34 35 rings 5 6 13 20 23 25 rings 6 23 25 26 28 30 31 rings 6 5 10 11 13 14 20 rings 6 7 10 16 17 21 22 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396606600000001 > 109.026 > 66.145 > 10622 236 17986664884146431919 10940486 97 17255701698552839806 11135926 11 18411992368252839075 11227688 84 18051163331332557090 11719270 70 18340755048680808568 11763715 3 17978537259590931276 12202916 173 18187353329947154682 1361 2 18192429899328782517 13690498 29 17404611886717964734 13911987 19 18191050992131526156 14790565 3 17905324383384550239 15274700 147 15373760618467784637 15324884 4 17610368273537844912 15444296 8 17692816982285399726 15705408 1 18339378361407306948 15950262 2 15215300948302617356 15968369 26 18337376245069568835 17909252 39 18408598154589169597 19315092 285 17488170509710652930 19319366 153 18057314192255471999 20028762 73 18273495684895930038 21133410 171 17175990468151216243 23522609 53 17772777059542576529 23559900 14 18409158918625413041 24771293 8 18272373049638577256 24941158 1 18191280789318128197 3380486 145 17976841795123030464 376196 1 17969780972167490609 3882209 13 17975394850937881266 4015057 19 18334864866233165395 46194498 28 18040714727983078703 463206 1 18048611330205130723 484989 97 18265627648401708482 5223283 242 18193554472686661053 6677587 24 17685169084794317005 6695519 79 17838063959211703689 > 713.06 13.45 8.25 1.65 29.51 0.37 0.23 5.23 -6.87 -15.12 -2.67 1.66 -0.91 0.2 > 1541.565 > 393 > 2 5 10 $$$$