44398638 -OEChem-05072403503D 85 86 0 1 0 0 0 0 0999 V2000 -1.3685 -4.0710 1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 -3.6571 -0.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 -1.3911 -0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8018 -0.2779 1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 0.4799 -1.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 3.1444 1.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 4.7085 0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 -1.5019 -2.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2138 0.8941 0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 2.6704 -0.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 -2.4500 -2.8647 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 -3.3453 0.5157 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8574 -2.4062 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7626 -2.0052 -0.4037 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3701 -2.6651 0.0350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6075 -2.1336 1.1183 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2569 -0.8442 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 -3.2020 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -1.3828 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 0.4854 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 -1.1901 2.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 -1.6224 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 -0.6604 -0.2279 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8869 1.2039 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 1.0325 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -5.1605 1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 0.3271 0.7449 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7110 -2.7605 1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 2.2850 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 2.4775 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 2.9391 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1443 1.5848 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0910 0.7240 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 2.6751 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 3.7985 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 -1.7557 -2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 0.3595 2.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 3.8813 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9923 2.8253 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5042 0.8864 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 5.1641 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4394 -0.0639 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -4.0813 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -1.4982 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 -2.8627 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7026 -1.6747 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 -1.8733 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 -2.9927 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9701 -0.6586 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 -1.2059 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 -3.5301 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 -2.9344 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 -4.0476 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 -0.5132 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 -0.3386 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -0.7892 2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 -1.7085 2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 -3.8734 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 -0.0518 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -5.6786 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1574 -5.8743 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 -4.8496 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 0.5977 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 -3.3466 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 -3.4600 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 -2.3813 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 1.2805 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 3.8547 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1804 1.6005 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 2.0405 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8858 1.4781 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9635 -0.2616 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 3.4974 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9550 -0.1375 3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 0.2574 3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3373 1.4156 2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 1.9840 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7874 1.8439 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 5.9946 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 5.3790 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6131 5.1462 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 -2.7991 -3.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4854 -2.6354 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4515 0.1194 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2160 -1.0339 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 44398638 > 1 > 1 16 30 17 35 50 13 46 31 41 14 34 11 48 19 32 10 22 5 43 38 44 49 6 36 27 15 2 24 45 12 8 26 4 9 33 39 37 18 40 7 28 21 42 20 23 3 47 25 29 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 3 > 3 > 3 > 0 > 0 > 1 > 824 > 02A5782E00000001 > 120.6029 > 71.053 > 10864689 126 18192432978566320765 1100329 8 18410006655054048513 11513181 2 18129667520788556174 11828532 37 18336842943027874806 12925494 130 18264200495129843121 1361 2 18409166576082636097 14725015 67 18261660490210714264 14840074 17 17604443881564321695 15001296 14 18335978757353711301 15320467 1 18409163294685326208 15927050 60 18193551401805870159 15968369 153 18057316399757879345 16067689 134 18195816163725951053 16067689 302 18051130595688108119 16112460 7 18342468041027321825 19319366 153 17531240608863007043 20764821 26 18334868233651263248 3383291 50 18410013239360752691 437795 70 18270418083346222710 463206 1 18409728503913338768 5265222 85 16530324757251166205 6036956 94 17252026533139165493 9961470 85 18267014141154385873 > 802.44 15.15 6.83 1.93 10.42 1.47 0.48 1.33 2.53 -0.79 -1.44 -2.56 -1.73 1.03 > 1636.791 > 459.9 > 2 5 10 $$$$