10181133 -OEChem-05112414373D 77 80 0 1 0 0 0 0 0999 V2000 4.3554 -0.9013 1.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -2.1465 -1.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0171 0.4575 0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 0.3920 -0.1277 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0768 -0.7525 0.5572 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2539 0.5797 0.4446 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7357 0.6043 -0.1186 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1156 0.1258 0.4375 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5436 -0.7610 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 -0.7529 0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0821 1.7208 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 1.8029 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 -1.9718 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 -1.4115 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 1.7746 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -1.9659 -0.3506 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1975 -1.8692 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9346 -0.7552 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 0.3027 -1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 0.8452 -0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7323 0.8333 -1.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0145 1.7640 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 0.4290 0.5371 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0789 2.3627 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5814 0.4576 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5781 -0.1468 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8919 -0.5475 0.3468 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0920 0.1678 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0051 -2.0751 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9778 1.6949 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4322 -0.2573 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -0.5780 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 0.6693 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 0.4116 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 1.8299 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 2.5923 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 1.9366 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 2.7175 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6613 -2.7460 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 -2.4282 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 -1.7553 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 -1.7802 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4153 1.7289 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1071 2.7413 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0215 -2.8764 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 -2.7987 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0997 -0.7564 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 -1.6798 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 0.2099 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 -0.5614 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 1.1952 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 0.5658 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 0.6228 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 0.2114 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 1.8758 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 2.0004 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5230 2.5677 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7120 0.3093 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8019 -1.7304 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 2.6958 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0292 2.8760 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 2.7207 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7096 0.6874 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 -2.9562 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4264 -0.3939 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4519 -0.3774 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8815 -0.2638 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1145 -0.1088 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8413 -2.4378 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0996 -2.5546 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1522 -2.4230 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8516 2.1749 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9097 2.0327 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0967 2.0609 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4414 -0.0866 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2605 0.3102 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6402 -1.3154 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 2 64 1 0 0 0 0 3 23 1 0 0 0 0 3 65 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 34 1 0 0 0 0 9 17 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 22 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 2 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 67 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 M END > 10181133 > 0.8 > 1 9 4 13 2 10 8 14 7 12 11 5 3 6 > 20 1 -0.68 10 0.28 16 0.42 17 -0.29 2 -0.68 20 0.14 23 0.28 25 -0.29 26 -0.29 27 0.14 3 -0.68 46 0.15 5 0.14 59 0.4 6 0.14 63 0.15 64 0.4 65 0.4 66 0.15 9 -0.28 > 6 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 3 donor 3 28 30 31 hydrophobe 5 4 5 8 13 14 rings 6 4 5 6 9 11 12 rings 6 6 7 9 10 16 17 rings 6 7 10 15 18 22 23 rings > 31 > 10 > 0 > 1 > 0 > 0 > 1 > 1 > 009B5A0D00000001 > 97.7511 > 66.062 > 10 15 18187642548866366232 10050765 1 18120652427721372081 10299344 5 17703790323748991559 10411042 1 17980200786936928046 11135926 11 18260258647867439119 11578080 2 16771806995560445083 11719270 70 18342173350299337639 11724838 91 18333448768091802182 11963148 33 18410004460079113555 12107698 1 15646770093771109396 12166972 35 17530967995041903845 12236239 1 17632580426614939016 12516196 113 18412545410048874721 12838862 33 18338499907192766504 13533116 47 17060341777619746966 13811026 1 18412546487689968527 13835254 42 17703234996840951144 14118638 360 16916795041444785955 14170010 4 18334296478962078965 14251764 18 18410856564214533201 14251764 46 18410855468718102904 15183329 4 18342741810737406873 15439362 3 17981882262027388336 15510794 2 18260831519295300819 15840311 113 17968099759729997108 15849732 13 18333731334338158151 16087824 20 18409728423369100669 18335252 98 18342461461005561515 18608769 82 18410853304650749731 19841028 212 17822003164820608434 20157964 124 18342177752017979542 21267235 1 18412829058141731062 21792934 111 18339911641315177352 22149856 69 18200889396084983947 23559900 14 18340761666877635240 255183 451 17700988652258191534 3004659 81 18260550013425305920 335352 9 18409167739939456852 34797466 226 17775290464637471140 350125 39 18409727361947539665 3545911 37 18411699894218005600 3633792 109 18271811185710254465 4073 2 18114186376016905851 4093350 32 17632861893344814503 4325135 7 18413670214606947701 4340502 62 18409729573338570206 4625314 4 18412826893182996783 5104073 3 18263650575717061601 > 620.36 23.16 2.2 1.02 34.31 0.13 -0.29 -1.21 1.26 -0.3 -0.09 -0.87 0.11 0.8 > 1296.404 > 349.9 > 2 5 10 $$$$