71542576 -OEChem-04262404043D 87 88 0 1 0 0 0 0 0999 V2000 0.1136 -4.2944 1.8567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 -2.4084 2.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7509 -0.5899 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8289 0.7353 1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 1.0181 2.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 3.1077 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 -0.8868 -1.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 1.8315 1.7949 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7247 -1.2038 -1.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 0.3492 -0.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 3.2170 0.5493 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5752 -0.9264 -3.3111 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 -2.9248 1.5128 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3027 -2.8905 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 -1.4905 -0.0561 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0131 -2.2113 1.3099 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8591 -2.6360 0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9306 -1.0280 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -1.5099 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 -1.8941 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 0.4505 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1784 -4.1355 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6601 -1.0310 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1092 -0.5585 -0.7711 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3082 1.0052 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 1.3481 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 -4.8236 2.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3708 0.7864 -0.0583 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8645 -0.5710 -2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 2.6371 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 2.4943 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 3.1984 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9877 2.0460 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 0.8819 -1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9619 -0.2422 -2.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 2.8234 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 2.7253 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0706 -0.9306 -2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 3.3696 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5975 1.5152 2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 2.5320 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 4.8167 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7764 -1.5511 -1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6423 -2.1509 -2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 -2.4390 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 -3.3354 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -3.5461 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 -0.7824 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -1.1313 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 -2.4019 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 -1.6270 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -1.2350 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 -2.1847 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -0.5125 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -1.8464 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 -2.1623 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 -4.4892 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2775 -4.7261 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8759 -4.3608 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 -2.0562 3.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5937 -1.3172 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 -4.8921 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -4.2396 3.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -5.8392 2.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4647 0.8553 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 0.4707 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 -1.1810 -2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -0.6225 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4332 -0.6513 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0094 4.1604 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7563 2.3960 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9540 1.5677 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6078 1.4071 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 4.0464 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 0.1881 -2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2601 -0.9800 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8809 3.7262 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 1.4733 3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6071 1.1047 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6455 2.5633 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 1.5029 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 5.3971 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 5.2617 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 4.9428 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5457 -1.1565 -3.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9931 -0.6929 -4.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4105 -2.6831 -2.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 60 1 0 0 0 0 3 24 1 0 0 0 0 3 38 1 0 0 0 0 4 28 1 0 0 0 0 4 40 1 0 0 0 0 5 26 2 0 0 0 0 6 31 2 0 0 0 0 7 35 1 0 0 0 0 7 43 1 0 0 0 0 8 37 2 0 0 0 0 9 38 2 0 0 0 0 10 25 1 0 0 0 0 10 34 1 0 0 0 0 10 69 1 0 0 0 0 11 30 1 0 0 0 0 11 37 1 0 0 0 0 11 74 1 0 0 0 0 12 38 1 0 0 0 0 12 85 1 0 0 0 0 12 86 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 50 1 0 0 0 0 18 21 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 23 2 0 0 0 0 20 56 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 61 1 0 0 0 0 25 31 1 0 0 0 0 26 30 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 33 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 32 70 1 0 0 0 0 33 36 2 0 0 0 0 33 71 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 41 1 0 0 0 0 36 77 1 0 0 0 0 37 39 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 43 44 3 0 0 0 0 44 87 1 0 0 0 0 M END > 71542576 > 1.2 > 3 9 15 19 24 5 17 1 14 16 8 12 2 18 10 20 6 13 21 22 4 23 11 7 > 51 1 -0.56 10 -0.87 11 -0.54 12 -0.8 13 0.28 16 0.28 17 0.14 18 0.14 2 -0.68 20 -0.29 21 -0.12 23 -0.28 24 0.42 25 0.11 26 0.54 27 0.28 28 0.42 29 0.14 3 -0.43 30 0.12 31 0.54 32 -0.14 33 -0.29 34 0.37 35 0.28 36 -0.15 37 0.62 38 0.78 39 -0.12 4 -0.56 40 0.28 41 -0.15 42 0.14 43 0.04 44 -0.18 5 -0.57 56 0.15 6 -0.57 60 0.4 69 0.4 7 -0.32 70 0.15 71 0.15 74 0.37 77 0.15 8 -0.57 81 0.15 85 0.37 86 0.37 87 0.18 9 -0.57 > 9.8 > 14 1 1 acceptor 1 10 cation 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 21 25 26 30 31 32 rings > 44 > 6 > 0 > 3 > 0 > 0 > 1 > 824 > 0443A73000000003 > 127.0984 > 71.08 > 10483366 6 18411424990852818910 12124843 1 18339912814274019773 13811026 1 18272649082532695910 14279260 333 18270118995025311278 14931854 50 18410282615029137413 15001296 14 18118110596723847241 15264996 154 18191002556926265891 15351339 4 18263357006608518594 15975801 100 17531805732750199524 16067689 391 18129955485751293606 17627616 140 18262794052122415291 17852330 162 18263099842080640204 19311894 1 18268431402725132467 20764821 26 18336253639476131497 21133410 230 17750255728321088051 21792965 78 18267597806320631910 3388396 114 18335692798573185533 354706 132 18041285365817248709 437795 70 18271806860340726615 44880168 125 17131821097418983461 463206 1 18340208591233706721 > 837.73 20.04 5.91 2.44 22.09 0.46 0.29 4.62 19.84 -0.26 -3 -1.13 1.88 0.13 > 1713.321 > 477.4 > 2 5 10 $$$$