57345718 -OEChem-04252411223D 64 67 0 1 0 0 0 0 0999 V2000 -5.8559 3.7549 -2.1484 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 0.2120 -0.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 0.7977 -1.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 -4.6361 -0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 1.6303 0.1789 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 0.8720 1.3155 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3061 -2.2993 -0.2801 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -3.1001 0.2103 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 1.1135 0.6610 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8559 1.3339 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4775 0.6549 1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 2.9986 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 0.6445 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -0.8441 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 -0.6905 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 3.9495 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0244 3.4023 1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 2.2837 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 -2.1231 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 0.0341 2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -1.8206 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4145 2.6525 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 -3.2469 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -3.0959 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 3.1107 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 2.5360 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -3.5024 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2312 3.4525 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 2.8779 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5430 3.3361 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 -3.3619 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 -4.3540 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 -2.2392 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 -4.1769 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -2.1567 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 2.0731 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 2.1288 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 0.4350 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 1.1731 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 -0.4109 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 3.0598 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 4.9580 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 3.6264 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4357 4.0273 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5339 4.3614 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7848 2.6609 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 3.5281 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 2.9602 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 2.5381 2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 -1.0170 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8311 0.0609 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 0.3230 3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 -1.7238 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 -4.2688 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5319 -3.9722 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 -1.4273 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 3.2033 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9358 2.1924 2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 3.8070 -2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8075 2.7841 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 -5.2433 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 -1.4461 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6068 -4.9209 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 -1.3043 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 13 2 0 0 0 0 4 27 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 27 1 0 0 0 0 7 56 1 0 0 0 0 8 34 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 24 2 0 0 0 0 21 53 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 57345718 > 1 > 3 80 27 75 16 28 26 2 39 52 19 72 5 8 81 65 74 88 59 56 90 64 40 94 70 30 71 48 22 84 76 95 15 34 44 33 6 10 13 62 7 89 67 4 41 29 11 9 17 24 47 87 60 45 73 57 50 32 18 86 43 78 55 14 36 61 69 53 1 25 93 21 92 54 85 96 83 63 91 82 42 12 37 79 23 58 77 51 38 68 46 49 20 35 31 66 > 45 1 -0.18 10 0.3 11 0.27 12 0.3 13 0.54 14 0.08 15 0.09 18 0.41 19 0.12 2 -0.36 20 0.27 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 -0.15 29 -0.15 3 -0.57 30 0.18 31 0.09 32 -0.15 33 -0.15 34 0.16 35 0.16 4 -0.57 5 -0.66 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.55 8 -0.62 9 0.28 > 8.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 12 16 17 hydrophobe 6 14 15 19 21 23 24 rings 6 22 25 26 28 29 30 rings 6 8 31 32 33 34 35 rings 7 2 5 9 10 13 14 15 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 036B06B600000003 > 121.1254 > 55.839 > 10675989 125 18410007766792150195 10688039 33 18193565686302893291 1100329 8 18124601877383098690 12788726 201 18118955038764543368 1361 2 17977664208593377877 13911987 19 17833011363958654366 14068700 686 18196657508636289980 15210252 30 17544199736702402020 15276724 80 18411708711865258391 15320467 1 18123190362271780749 15483637 11 18410576201877016855 15484559 13 17909264676750333079 15721738 15 17325182062995152565 17138139 8 17698975446340398743 19958102 18 18410288087018075229 20775438 99 18125974162198623805 21641784 216 17976276938272370172 22393880 68 18342752814412120100 25223398 141 18336267933217365876 463206 1 18128255575864730808 469060 322 18121231036614007961 50150288 127 16844472469869128001 550186 83 17542759346141566112 653340 110 18338234980598388461 6608658 132 17467932099810468868 66674814 147 17766281972850742706 > 684.62 11.49 7.9 1.53 1.94 4.53 0.18 -8.87 -3.92 5.48 -0.62 0.9 -1.23 3.48 > 1463.404 > 378.7 > 2 5 10 $$$$