213047 -OEChem-03282415153D 91 97 0 1 0 0 0 0 0999 V2000 -11.6962 -1.3868 -3.4069 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8838 -2.5957 0.9454 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6261 0.4148 0.5564 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4455 0.9940 1.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 2.1586 -0.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5568 -1.7435 1.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 1.3707 -0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7911 0.9641 -0.2669 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3120 0.1756 -0.2102 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3566 -0.5785 0.1379 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4756 0.5261 -0.6514 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 -2.4782 0.2193 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6161 -1.6416 2.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2644 -1.5306 1.9437 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8916 -0.0414 1.0766 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8409 2.3794 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 0.1493 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 2.3061 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 -0.1648 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6143 1.8234 0.7973 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3960 1.9475 2.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 1.5678 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 2.3356 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6264 -1.2746 1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 0.7675 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8510 -0.3818 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 0.9993 -1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 2.3343 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 1.9638 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 -0.3050 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 1.6428 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1308 -0.8548 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4510 -0.2191 -1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 1.1972 -1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 2.5323 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9309 0.3730 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0942 -0.5023 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3867 1.4455 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4615 -1.3756 0.6006 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0108 -1.1651 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3309 -0.5294 -2.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0065 -0.8328 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6106 -1.0025 -2.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1722 -2.2117 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2455 -1.9787 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2548 0.9217 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3725 -0.5288 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3748 -2.8345 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 -2.0375 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3804 -3.0951 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 2.2215 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 3.3906 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -0.7110 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 0.2717 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 2.5680 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 3.0519 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 -1.0617 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 -0.3911 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1427 2.2985 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8090 2.9468 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8103 1.6547 2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 3.4002 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6800 1.7621 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9820 -1.0206 2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5497 -1.6569 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 0.4089 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4701 2.7828 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 -0.9951 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 2.4784 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4663 -0.9762 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4627 0.1430 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 0.7532 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 3.1552 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4349 -1.3527 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9895 2.1534 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0637 -2.1950 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0059 -1.5303 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0056 -0.3990 -3.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7075 -1.1853 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0627 -2.5975 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9870 1.7995 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1888 -1.1333 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8138 -0.1035 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8160 0.3042 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8767 -3.6281 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 -3.3061 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6099 -2.2382 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -2.1048 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -3.1514 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0623 -2.4830 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7808 -4.1022 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 24 1 0 0 0 0 2 44 1 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 6 42 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 36 1 0 0 0 0 9 42 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 42 1 0 0 0 0 11 46 2 0 0 0 0 12 44 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 44 2 0 0 0 0 14 49 2 0 0 0 0 15 24 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 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 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 27 66 1 0 0 0 0 28 35 2 0 0 0 0 28 67 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 37 1 0 0 0 0 30 68 1 0 0 0 0 31 38 2 0 0 0 0 31 69 1 0 0 0 0 32 40 1 0 0 0 0 32 70 1 0 0 0 0 33 41 2 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 39 45 1 0 0 0 0 39 47 1 0 0 0 0 39 76 1 0 0 0 0 40 43 2 0 0 0 0 40 77 1 0 0 0 0 41 43 1 0 0 0 0 41 78 1 0 0 0 0 45 48 1 0 0 0 0 45 79 1 0 0 0 0 45 80 1 0 0 0 0 46 81 1 0 0 0 0 47 82 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 48 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 49 88 1 0 0 0 0 50 89 1 0 0 0 0 50 90 1 0 0 0 0 50 91 1 0 0 0 0 M END > 213047 > 1.4 > 1 29 46 43 54 45 49 13 20 63 3 41 70 56 67 38 10 28 21 14 50 53 59 37 62 39 9 19 61 42 66 34 23 16 5 17 71 35 6 30 52 65 18 24 8 64 68 57 51 22 69 58 27 4 31 40 25 60 15 36 47 48 11 55 44 33 7 26 12 32 2 > 61 1 -0.18 10 -0.3 11 -0.51 12 0.05 13 -0.34 14 -0.34 15 0.7 16 0.37 17 0.37 18 0.37 19 0.37 2 -0.29 20 0.28 21 0.28 22 0.1 23 0.28 24 0.23 25 0.1 26 -0.14 27 -0.15 28 -0.15 29 0.08 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.12 37 -0.15 38 -0.15 39 0.3 4 -0.56 40 -0.15 41 -0.15 42 0.69 43 0.18 44 0.24 46 0.45 49 0.04 5 -0.36 50 0.26 6 -0.57 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.84 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 77 0.15 78 0.15 8 -0.84 81 0.06 88 0.15 9 -0.24 > 14.2 > 16 1 3 acceptor 1 4 acceptor 1 48 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 3 12 13 44 cation 3 12 14 49 cation 5 12 13 14 44 49 rings 5 3 4 15 20 21 rings 5 9 10 11 42 46 rings 6 22 27 28 29 34 35 rings 6 25 30 31 36 37 38 rings 6 26 32 33 40 41 43 rings 6 7 8 16 17 18 19 rings > 50 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0003403700000001 > 164.5523 > 83.751 > 11061554 47 10087635971970445138 12498461 61 18411419513893544155 15247644 1 18407760356767123371 15289351 153 18410857667899867947 15890870 6 18186237346419087434 20105231 36 17988923362686646212 20156587 128 14201388366686386296 20580484 106 17775565334418691138 20609170 92 17531237315677677167 21133665 82 18187082841945413123 212700 22 18412269432546257606 3092352 35 18341894070815182950 4173938 188 16128372705772210583 4353968 344 17530964657298855661 5381727 24 18413109442698025588 > 971.37 58.55 3.08 1.98 131.06 0.31 0.49 35.88 10.44 -1.69 -0.24 -6.56 0.79 -2.3 > 2082.925 > 544.2 > 2 5 10 $$$$