57402705 -OEChem-05042420503D 60 64 0 0 0 0 0 0 0999 V2000 3.2463 0.7867 0.9334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 -1.2066 0.7276 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 0.5923 -0.3938 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 2.3567 0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 -1.8708 0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 -2.2276 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -3.1118 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 -3.3617 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 -4.2431 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 -4.5891 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 0.1247 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5602 1.2257 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 1.9591 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4573 -0.0987 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3556 1.2200 1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1412 2.6684 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 0.5706 -1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 2.0087 -1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 1.0038 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 1.4314 2.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5650 -0.0716 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 0.9990 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 1.4264 3.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 1.2104 2.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 0.5775 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 0.3317 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 1.4033 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1372 -0.9683 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7365 1.1749 -1.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4409 -1.1968 -1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2405 -0.1251 -1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -1.2421 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -2.5381 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -1.3537 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 -2.8522 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -3.4785 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 -3.0184 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 -3.6345 -2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -5.1319 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -3.9679 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 -5.0202 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 -5.3558 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 -1.8275 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 -1.1646 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0216 3.7355 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9271 2.5450 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 0.8529 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 1.6013 3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5444 0.0585 -3.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4891 0.3722 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6027 -1.1469 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 1.5906 4.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 1.2073 3.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 1.4597 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 -0.2994 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 2.4209 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 -1.8114 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3593 2.0091 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8336 -2.2088 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2556 -0.3029 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 43 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 44 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 57402705 > 1 > 1 61 101 103 94 17 93 69 105 104 33 80 26 39 90 81 3 6 68 45 66 51 86 109 46 36 110 4 72 58 76 99 29 65 12 84 23 42 107 55 27 60 7 83 49 32 44 73 19 5 102 50 98 30 2 78 70 37 59 100 41 96 9 88 74 28 8 38 106 108 75 31 15 20 11 79 87 71 77 48 82 21 24 25 91 62 13 85 22 16 47 18 92 10 53 97 64 56 95 54 40 63 57 67 34 52 43 14 89 35 > 39 1 -0.36 11 -0.07 12 0.17 13 0.14 14 -0.18 15 0.05 16 -0.11 17 -0.14 18 -0.15 19 -0.15 2 -0.85 20 -0.15 21 0.14 22 0.08 23 -0.15 24 -0.15 25 0.42 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 0.33 30 -0.15 31 -0.15 4 -0.57 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.37 52 0.15 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 > 7.2 > 9 1 1 acceptor 1 2 cation 1 2 donor 3 3 4 13 cation 5 3 4 11 12 13 rings 6 15 19 20 22 23 24 rings 6 26 27 28 29 30 31 rings 6 3 13 14 16 17 18 rings 6 5 6 7 8 9 10 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036BE55100000001 > 83.2822 > 45.788 > 10369192 42 17968384455478583509 107951 10 17967822638594882827 11991303 11 18113614612432163007 12166972 35 14908173170903301700 12293681 25 17702373143011971002 12373685 5 18260537954022178778 12633046 712 17700991078038727968 12895836 83 17967813855397058292 12895837 130 17313965133199345332 12977781 61 17343200120399375882 13257819 37 18260544528915774751 13690498 29 18120668074060975622 14068700 675 13326847846917396388 14114206 34 17988652835159847296 14930077 153 17678473071332630668 14931854 50 18201724999025819318 15064981 113 18115860794739309860 15183329 4 18187646860760265348 15219462 58 16913413171633339641 15840311 113 13696974123442096853 19958102 18 18339652135876803558 20642791 178 17974555902195955579 20771845 171 17460848762921114819 20775438 99 17768217439675419925 21133410 230 18116460153089184531 21344244 181 17845359102882529807 21756936 100 16298396785644851080 21781051 124 18334008420001256411 22849339 104 18336542836551280659 23366157 5 17611162885858445995 23559900 14 18201155568019885288 24180151 46 12175632792973335949 3383291 50 17489863834932113862 3729539 64 18130224856892972183 4015057 19 17632577197232543360 4058900 60 18117843205271116393 437795 70 18125707131703864455 4409770 3 18341626944037707558 44802255 64 18113913653882870462 484985 159 17915770693406012514 5252454 2 13984946281469918176 563151 40 18058182630807276921 57527295 17 17845935113488093193 58260988 647 16988277698682017655 6608658 132 17240757363719921605 6669772 16 17700944812608661106 70634741 139 18197517301771641172 > 617.15 14.69 4.16 2.92 18.23 6.43 -2.08 -5.42 17.64 -4.2 -0.61 0.49 -1.37 1.97 > 1348.739 > 334.5 > 2 5 10 $$$$