44387683 -OEChem-04252401363D 85 86 0 1 0 0 0 0 0999 V2000 0.6292 5.2434 1.9366 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 4.6490 1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7182 0.7371 -1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2322 0.1847 1.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 -0.8265 1.9755 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8419 -2.9161 -0.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 -5.2333 -0.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5244 0.2926 -3.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 -0.3165 -0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 -3.1822 0.7951 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2419 1.5807 -2.4655 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 4.1964 0.9534 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7233 3.1852 1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 1.9360 0.6217 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7549 3.6217 0.7953 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0519 3.0542 -0.6189 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9647 0.9868 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 2.3101 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 2.1244 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 -0.4309 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 4.1423 -1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 0.8238 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5432 -0.0308 -0.7833 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0003 -0.9597 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.2552 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 6.1455 1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 -0.6875 0.6109 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1042 0.0777 -1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 -2.5984 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9068 -2.3699 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 -3.1071 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3389 -2.0135 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -0.5987 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7570 -3.2243 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 -4.3572 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1051 0.8203 -2.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8141 -0.1080 2.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 -4.5004 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 -3.4157 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7562 0.5602 -1.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 -5.8188 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 1.2786 -2.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 4.6239 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 2.8631 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 3.6888 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 1.4096 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 2.8494 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1767 2.5001 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 0.9365 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 1.4246 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 2.7824 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 3.0071 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 1.4245 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 2.5683 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 4.7179 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 3.6952 -2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 4.8427 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 4.2267 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 -0.8422 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 6.9957 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 6.5330 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 5.7045 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 -0.8540 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 -0.5456 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.7298 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 -0.5705 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 0.5890 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -4.0804 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4198 -1.9768 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 -2.6238 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 -1.4595 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -0.7891 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 -4.1082 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 0.5794 3.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 0.0510 2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0779 -1.1297 3.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 -2.5524 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5246 0.8194 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4332 -6.0939 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9209 -6.6004 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0819 -5.8117 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6722 1.7496 -3.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6864 1.9973 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3550 2.1043 -3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9323 1.0605 -3.6316 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 > 44387683 > 1 > 1 4 5 2 3 6 > 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 > 6 > 0 > 3 > 0 > 0 > 1 > 824 > 02A54D6300000001 > 122.8293 > 71.065 > 10653451 467 18056455435790159584 10842077 115 17767379637658380041 11059048 146 17690849960368322366 11170278 133 18113891659170841972 11513181 2 17190104246181589406 12788726 201 18049423865250444153 1361 2 18266150921810772143 13911987 19 18335137562265295071 15326923 133 17767411549492365592 15721738 15 17758642613537652333 15968369 26 18124010576530015068 15975801 100 17458897236992107996 19319366 153 17836368142856624552 20764821 26 18408315592690041451 20775438 99 17764545041058752695 5171179 24 17908151228117522982 56638632 10 18340492184441034617 6036956 94 18114467747376117205 6287921 2 17545886387159842907 9961470 85 17907018735726324123 > 802.44 11.98 8.75 2.43 7.73 1.18 -0.95 -2.03 -8.82 -1.1 3.89 -1.07 2.18 3.41 > 1638.696 > 459.4 > 2 5 10 $$$$