70034445 -OEChem-04262411103D 87 90 0 1 0 0 0 0 0999 V2000 4.2283 -4.1913 2.3176 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4378 -0.1133 -1.5855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 0.9155 1.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3693 -0.7197 -2.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 4.1903 0.7246 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 3.1263 -0.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 0.9888 -4.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1519 -1.8755 -1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 -3.5755 -0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8699 2.9185 2.5218 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 1.0919 -0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 1.9910 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 2.2638 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3639 1.8692 1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 1.0860 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 1.2100 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 0.8144 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 3.0855 2.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0833 -0.0207 -1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 0.8574 -2.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2284 1.3995 -1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 1.8470 1.5736 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4918 3.1445 2.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 3.4904 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 2.0858 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 -0.2473 0.8175 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5721 -0.2036 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 -0.8546 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 1.4578 -3.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 1.2616 -3.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 -0.6808 -2.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 -1.1895 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 -0.8474 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 -2.0812 1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0588 -1.1373 -2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 -2.0755 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9774 -2.6842 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 -1.9591 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -1.2781 2.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -2.8174 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 -2.1365 2.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -2.9061 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -3.0743 -1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 -4.4262 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 1.0296 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 3.2573 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 2.2459 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6079 1.6048 2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8397 2.8374 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0412 2.0198 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 1.4717 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5739 0.2473 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5932 -0.1796 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0395 0.8011 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 3.0346 3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 4.0837 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 2.3306 3.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 1.0973 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 2.4936 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 1.5034 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 3.9914 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 3.0383 3.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 0.0930 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 2.5510 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 1.1740 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6005 0.8660 -3.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 0.8805 -4.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 2.3516 -4.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -1.1302 -2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 -1.0769 -3.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -1.0398 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6980 -0.4041 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 -2.5942 2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8862 -0.9560 -3.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6777 -2.1206 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1347 -1.1068 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 -2.5344 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -0.6969 3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 1.4009 -4.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 -2.2060 3.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 -3.5497 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 -2.8007 -2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 -3.5863 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -3.7437 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 -4.9537 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 -3.8500 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0235 -5.1903 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 19 1 0 0 0 0 2 35 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 19 2 0 0 0 0 5 24 2 0 0 0 0 6 25 2 0 0 0 0 7 29 1 0 0 0 0 7 79 1 0 0 0 0 8 38 1 0 0 0 0 8 43 1 0 0 0 0 9 40 1 0 0 0 0 9 44 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 10 57 1 0 0 0 0 11 21 1 0 0 0 0 11 25 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 17 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 26 63 1 0 0 0 0 27 28 2 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 64 1 0 0 0 0 29 65 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 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 38 2 0 0 0 0 32 39 1 0 0 0 0 33 36 2 0 0 0 0 33 72 1 0 0 0 0 34 37 2 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 37 1 0 0 0 0 36 77 1 0 0 0 0 38 40 1 0 0 0 0 39 41 2 0 0 0 0 39 78 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 M END > 70034445 > 1.4 > 5 44 35 31 47 1 26 32 20 25 14 33 27 43 34 38 10 40 8 39 22 30 16 6 51 21 46 29 23 12 52 17 36 28 7 42 18 11 4 15 45 37 53 24 19 48 41 13 50 49 3 9 2 > 44 1 -0.18 10 -0.73 11 -0.48 15 0.06 18 0.3 19 0.66 2 -0.43 21 0.3 22 0.34 23 0.06 24 0.57 25 0.57 26 0.57 27 0.12 28 -0.14 29 0.28 3 -0.56 32 -0.14 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 0.18 38 0.08 39 -0.15 4 -0.57 40 0.08 41 -0.15 42 -0.15 43 0.28 44 0.28 5 -0.57 57 0.37 6 -0.57 7 -0.68 72 0.15 73 0.15 77 0.15 78 0.15 79 0.4 8 -0.36 80 0.15 81 0.15 9 -0.36 > 15 > 14 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 20 30 31 hydrophobe 6 12 13 14 15 16 17 rings 6 27 28 33 34 36 37 rings 6 32 38 39 40 41 42 rings 7 3 11 22 25 26 27 28 rings > 44 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 042CA40D00000005 > 147.5519 > 71.071 > 10581848 31 18335145258551875107 11285246 1 17846790615254971645 11513181 2 17766280877739999226 11828532 37 18128243692355069759 12156800 1 17681829945453098117 12166972 35 18115579336193186407 131258 38 18118935144582191882 15815584 197 17983566692201676664 20764821 26 18127714667688805763 20775438 99 17408760705088193471 21814621 53 14764073294723525171 3493558 16 18041001704517788214 46939830 39 17025446478615839926 > 850.45 11.45 5.36 3.86 10.02 2.06 -3.1 2.38 -7.11 -0.39 2.81 -1.6 -1.57 -4.31 > 1786.248 > 479.2 > 2 5 10 $$$$