24792616 -OEChem-04242412493D 71 77 0 1 0 0 0 0 0999 V2000 6.7744 0.1887 -2.5561 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 6.5219 0.6385 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 0.9986 -1.6047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 1.1505 -0.8492 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 -0.6005 1.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 -3.0423 1.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 -1.0441 1.3071 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 0.1689 -0.3534 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 -1.0656 -0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 0.3519 1.0277 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6967 0.8580 0.8215 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5708 -0.0372 1.7418 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7472 -1.3412 1.9706 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4071 1.0563 2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 0.6808 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 0.2182 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8508 -0.1861 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 -1.8639 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 -2.6283 1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 2.4208 1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 -0.0044 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 -1.5114 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 -3.0798 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 -3.3641 2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 3.5297 1.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 2.5801 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3944 1.2233 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 -4.2672 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 -4.5515 2.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 -0.6044 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 -2.8540 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 -5.0030 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 4.7979 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 3.8485 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 -4.7505 -1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5879 1.3733 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 2.2139 -2.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 4.9573 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4469 -1.0399 -2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -3.2895 -1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5466 -2.3824 -2.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3694 2.5138 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7640 3.3543 -2.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9574 3.5043 -1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 1.9121 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 0.4670 2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -1.4209 3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2639 0.4678 2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 1.1293 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 -0.2451 -2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 -0.8637 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -2.5053 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3005 -3.0210 3.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 3.4305 2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 1.7307 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 -5.1237 2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 0.4390 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 -3.5848 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 -5.9287 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 5.6537 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 3.9581 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4195 -4.2436 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 -4.5566 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -5.8306 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 0.6089 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 2.1098 -3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -4.3331 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3805 -2.7378 -2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2988 2.6303 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4434 4.1255 -3.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5660 4.3922 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 38 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 46 1 0 0 0 0 13 19 1 0 0 0 0 13 47 1 0 0 0 0 14 20 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 28 2 0 0 0 0 23 52 1 0 0 0 0 24 29 1 0 0 0 0 24 53 1 0 0 0 0 25 33 1 0 0 0 0 25 54 1 0 0 0 0 26 34 2 0 0 0 0 26 55 1 0 0 0 0 27 36 2 0 0 0 0 27 37 1 0 0 0 0 28 32 1 0 0 0 0 28 35 1 0 0 0 0 29 32 2 0 0 0 0 29 56 1 0 0 0 0 30 39 1 0 0 0 0 30 57 1 0 0 0 0 31 40 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 60 1 0 0 0 0 34 38 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 42 1 0 0 0 0 36 65 1 0 0 0 0 37 43 2 0 0 0 0 37 66 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 42 44 2 0 0 0 0 42 69 1 0 0 0 0 43 44 1 0 0 0 0 43 70 1 0 0 0 0 44 71 1 0 0 0 0 M END > 24792616 > 1 > 1 44 70 92 116 114 46 23 83 109 68 36 79 59 86 72 45 80 61 17 26 97 100 76 14 75 57 88 13 39 99 42 113 40 63 56 98 43 82 112 41 96 78 108 103 60 20 37 30 81 94 3 51 55 50 71 8 4 117 111 64 24 105 52 73 7 54 29 91 104 85 12 65 74 110 115 11 66 106 77 58 33 53 32 95 31 87 35 102 62 9 25 34 22 47 84 67 48 101 118 16 90 69 93 18 107 27 28 10 19 2 21 49 38 89 15 6 5 > 61 1 -0.11 10 0.36 11 0.06 12 0.06 13 0.44 14 0.14 15 0.57 16 0.57 17 0.57 18 0.69 19 -0.14 2 -0.18 20 -0.14 21 0.44 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.14 36 -0.15 37 -0.15 38 0.18 39 0.11 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 8 -0.42 9 -0.24 > 6.6 > 12 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 7 10 11 12 13 rings 5 7 9 10 16 18 rings 5 8 11 12 15 17 rings 6 19 23 24 28 29 32 rings 6 20 25 26 33 34 38 rings 6 22 30 31 39 40 41 rings 6 27 36 37 42 43 44 rings > 44 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A4E2800000001 > 147.5544 > 61.602 > 10673678 19 17607250848966654479 10675989 125 17834391224622247989 10974685 15 18115858775429583382 10985338 8 16300901305238687444 11115154 58 17416960634842980537 11285246 1 18127968607588198057 11297750 10 18192169280401947346 11421498 54 17620462520139691277 11445158 3 17982207579744360907 11578080 2 18054523670704824739 11621639 336 17334786275452094617 12058002 1 17987778770427777568 12633046 712 18198368275614250508 12788726 201 17981050708881198002 14068700 675 13470109757967075774 14068700 686 17907290305980565781 14415360 78 18338246976874907353 15484559 13 18123735470994897543 15684973 49 17404019224386952978 15721738 15 18193839232801481374 15775530 1 18266170823945455762 15815584 197 17331061245867390032 16114785 44 17624163519829689898 18393751 57 7997094939174929454 19315958 150 17982467185291478403 20775438 99 17985234560883020527 21857420 4 16822731611240965637 23559900 14 18271258221798519586 27425 322 18266435716760520213 3388396 114 17910967842153910686 508180 173 18197211452012130617 5265222 85 18187655656821502967 5776283 40 18410573998273769541 613672 6 18201166464684126846 9658208 31 18260263062318001925 > 874.89 12.07 8.43 2.98 0.7 3.57 -0.69 5.4 -12.36 0.89 2.14 -0.19 0.33 8.73 > 1940.137 > 478.5 > 2 5 10 $$$$