54683223 -OEChem-05191321433D 93 96 0 1 0 0 0 0 0999 V2000 -5.3007 -2.4093 0.8731 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 -2.8630 0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5876 -1.8153 -1.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -1.9027 -1.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5856 1.5437 -0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -1.3606 -1.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6900 0.0834 -3.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1301 1.7684 0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5942 -1.8173 0.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4963 -1.0076 1.3394 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2611 -0.4790 1.8195 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 3.6734 0.9297 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5008 0.6337 -3.4988 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 0.4915 -0.9244 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 0.2882 -0.2284 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 -0.0915 1.3326 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6135 -1.2629 0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8429 1.0654 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 0.6340 1.1098 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2677 0.4375 1.2635 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1035 -0.5963 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -1.6775 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4965 1.8326 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1440 -0.9889 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6991 0.7192 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 1.4449 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 -0.7905 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0782 -0.0503 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 0.1800 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 2.3805 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5883 0.1326 1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8970 -0.8573 3.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -0.1299 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5200 0.2227 -2.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 2.0584 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 0.8026 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 3.9193 2.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 4.7605 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0039 0.9741 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 0.3764 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2251 1.4451 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5548 -0.8605 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3520 1.3429 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3048 2.5286 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7399 -3.0243 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5965 -3.9879 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2357 -3.3730 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -4.3939 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 -0.4228 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0035 1.8633 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 1.5109 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 0.3771 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2982 1.3960 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4959 2.5443 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 2.3458 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2539 -3.1185 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0458 -1.5424 3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6892 0.0127 3.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7134 -1.4183 3.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5995 1.1492 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0263 0.1301 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2937 -0.4613 2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9856 -1.6103 -2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0075 2.8151 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -2.4188 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5445 0.7469 -3.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6761 0.8511 -4.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -1.5274 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 -0.2716 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 5.7289 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 4.6319 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 4.8066 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 4.7718 2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 4.1357 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 3.0529 2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 1.0178 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 -0.6127 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6582 1.4958 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6431 2.3614 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9200 0.4198 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9321 1.2690 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7749 3.4646 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7752 2.6063 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0958 2.4150 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7037 -3.4893 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7221 -2.7812 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7251 -4.8907 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 -4.8402 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8747 -5.1362 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4895 -3.5374 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 -4.0837 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 -3.1044 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0462 -2.4691 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 56 1 0 0 0 0 2 22 2 0 0 0 0 3 24 1 0 0 0 0 3 63 1 0 0 0 0 4 27 1 0 0 0 0 4 65 1 0 0 0 0 5 25 2 0 0 0 0 6 33 1 0 0 0 0 6 68 1 0 0 0 0 7 34 2 0 0 0 0 8 39 2 0 0 0 0 9 42 1 0 0 0 0 9 45 1 0 0 0 0 10 42 2 0 0 0 0 11 20 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 30 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 34 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 14 36 1 0 0 0 0 14 39 1 0 0 0 0 14 69 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 49 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 52 1 0 0 0 0 20 25 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 28 34 1 0 0 0 0 29 33 2 0 0 0 0 30 35 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 36 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 40 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 41 43 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 43 44 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 45 46 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 87 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 47 93 1 0 0 0 0 48 88 1 0 0 0 0 48 89 1 0 0 0 0 48 90 1 0 0 0 0 M END > 54683223 > 1.4 > 1 9 34 23 30 28 27 4 10 14 24 21 8 19 6 16 13 3 33 11 20 22 32 26 17 7 15 29 18 5 25 31 12 35 2 > 49 1 -0.68 10 -0.57 11 -0.81 12 -0.84 13 -0.8 14 -0.55 15 -0.66 17 0.48 19 0.14 2 -0.57 20 0.33 21 -0.12 22 0.49 23 0.14 24 -0.06 25 0.49 26 -0.14 27 0.05 28 0.03 29 0.03 3 -0.53 30 0.1 31 0.27 32 0.27 33 0.08 34 0.62 35 -0.15 36 0.12 37 0.37 38 0.37 39 0.57 4 -0.53 40 0.36 41 0.3 42 0.78 45 0.28 5 -0.57 56 0.4 6 -0.53 63 0.45 64 0.15 65 0.45 66 0.37 67 0.37 68 0.45 69 0.37 7 -0.57 8 -0.57 9 -0.43 > 13.6 > 21 1 1 acceptor 1 1 donor 1 10 acceptor 1 11 cation 1 12 cation 1 13 donor 1 14 donor 1 2 acceptor 1 28 anion 1 3 donor 1 4 donor 1 44 hydrophobe 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 46 47 48 hydrophobe 6 16 17 18 19 21 22 rings 6 16 17 20 24 25 28 rings 6 19 21 23 26 27 29 rings 6 26 29 30 33 35 36 rings > 48 > 4 > 0 > 0 > 0 > 0 > 1 > 1000 > 0342665700000001 > 159.7506 > 106.716 > 11135926 11 18411982451511099079 11181472 205 18334016047810459028 11456790 92 18339940238262508577 12082328 90 16008745835868688433 13811026 1 18113899342687784491 14068700 675 17489862756842574617 14394314 77 18411987974749033208 150020 25 13183020709223420038 15461852 350 16128378207061132516 19301679 30 18263368002046062394 19841028 212 18040155081487716978 21814621 53 17095245864390368812 23559900 14 18199464549180115961 24771293 8 17561088007814446204 4625314 4 11024106538346250920 5219985 9 18272934929697378752 6009941 240 17968381242446997586 6086070 43 18338783624701360335 6523845 18 18040718117413771755 6697151 62 18059280067380429008 9831232 110 17313388886016917658 > 904.22 29.28 4.35 2.21 27.82 0.31 0.78 2.92 2.46 8.69 -1.45 -5.65 -0.1 -1.48 > 1923.355 > 498.1 > 2 5 10 $$$$