16760141 -OEChem-05112407543D 99103 0 1 0 0 0 0 0999 V2000 -2.2710 -0.9665 1.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 0.4021 -0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 1.0038 0.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.7601 0.6515 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 1.0129 -2.2181 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0770 3.2630 -0.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 2.3498 -1.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 4.1294 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 3.3746 2.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4039 0.3795 1.3282 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0625 1.0369 -0.8997 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5332 1.4381 -0.9263 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0245 1.0628 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 0.2458 0.4863 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2355 1.9486 0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0034 -1.1869 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3946 -1.7988 1.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3360 1.1136 2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 2.9322 -1.1895 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2181 -0.3419 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 0.3628 -0.0941 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8921 1.7307 0.3503 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1390 2.1610 1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5854 3.4061 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7286 3.8622 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4135 -0.2854 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 1.7526 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 -3.1905 1.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7179 0.0439 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3922 1.6951 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 -1.4168 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 5.3377 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -4.1618 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3977 -1.0839 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2673 1.0711 -2.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 -2.7316 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6563 -4.7301 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 -5.6458 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8895 -5.1348 0.2235 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8633 -1.5826 -3.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -3.7743 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 -4.5376 2.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 -6.1312 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3881 -1.7005 -3.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 -2.9352 -3.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 5.4600 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 0.8796 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 2.0721 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 1.1754 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 0.2418 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4332 1.6980 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -1.1928 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -1.7800 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 -1.8900 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 0.4116 2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 1.5493 3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 3.0964 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 -0.4288 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 2.4837 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 4.1161 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 -1.0610 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 -0.3322 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 -3.5958 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -3.0835 2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 0.4246 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9461 1.4046 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7983 2.6548 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6258 0.9677 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 -1.2973 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 5.9383 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 5.6255 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 5.6015 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7025 2.6791 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 -4.3879 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6589 -1.7393 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2774 1.4712 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1782 0.6530 -3.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9782 1.9018 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3031 -2.8563 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 -6.6253 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 -5.8321 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 -5.0813 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5802 -0.8867 -3.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -3.6519 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 -5.5071 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 -4.0575 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 -3.9242 2.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 -6.2432 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -5.8055 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6543 -7.1187 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7399 -2.0440 -4.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8575 -0.7311 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7457 -2.4114 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5366 -3.3000 -4.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1266 -2.8547 -3.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4942 -3.6920 -2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6599 6.0568 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 5.8916 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 5.4803 2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 14 1 0 0 0 0 4 27 1 0 0 0 0 5 11 1 0 0 0 0 5 65 1 0 0 0 0 6 19 1 0 0 0 0 6 73 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 23 2 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 19 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 50 1 0 0 0 0 15 24 1 0 0 0 0 15 27 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 28 1 0 0 0 0 17 54 1 0 0 0 0 18 23 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 25 1 0 0 0 0 19 57 1 0 0 0 0 20 26 1 0 0 0 0 20 31 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 22 59 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 25 32 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 28 33 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 36 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 37 2 0 0 0 0 33 74 1 0 0 0 0 34 40 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 41 2 0 0 0 0 36 79 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 39 41 1 0 0 0 0 39 43 1 0 0 0 0 39 82 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 40 83 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 M END > 16760141 > 1 > 1 2 > 48 1 -0.56 10 0.56 11 0.42 12 0.28 14 0.28 15 0.2 17 0.28 18 0.06 19 0.42 2 -0.56 20 -0.28 21 0.42 22 0.06 23 0.33 24 -0.29 25 -0.28 26 0.42 27 0.66 28 0.14 29 -0.28 3 -0.56 31 -0.15 32 0.14 33 -0.29 34 -0.29 35 0.14 36 -0.15 37 -0.28 38 0.14 39 0.14 4 -0.43 40 0.14 41 -0.29 42 0.14 46 0.28 5 -0.68 6 -0.68 60 0.15 65 0.4 69 0.15 7 -0.57 73 0.4 74 0.15 75 0.15 79 0.15 8 -0.22 84 0.15 9 -0.51 > 5.8 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 acceptor 3 40 44 45 hydrophobe 5 3 11 12 20 26 rings 6 1 10 13 14 16 17 rings 6 11 12 15 19 24 25 rings 6 2 10 18 21 22 23 rings > 46 > 10 > 0 > 5 > 0 > 0 > 1 > 1 > 00FFBD4D00000001 > 105.5703 > 76.366 > 10622 236 18057869278651997015 10675989 125 18264500490137695408 11062273 29 18047199548483976829 12728209 29 18259702307134970212 14068700 675 17768531582769807418 14415360 78 18334301985289604846 15082195 135 18339349864331244238 15320295 44 18201431420805472847 15351334 14 18042112186520316781 15400415 2 18337969977386455544 15439362 3 18264217923706489624 15705408 1 18193003621423900766 15773879 134 18337118856586270097 16993438 75 17903085761153391970 20511986 3 17916579817667342992 20580484 21 17687478870687860081 21033648 144 18040997388075714165 24771293 8 18124581004364501194 3882209 13 17249467501952063458 550186 72 17402348456117218856 57527295 17 18131915961763735825 6036956 94 17685788212734742014 6058803 2 18201723890882305409 > 894.72 16.87 8.94 2.71 7.29 6.24 -1.27 -13.67 -10.35 -8.55 2.53 6.02 1.36 -7.32 > 1873.288 > 502.4 > 2 5 10 $$$$