70035564 -OEChem-04242418533D 85 87 0 1 0 0 0 0 0999 V2000 0.2809 0.7187 -5.1535 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -0.4088 0.7667 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 -1.0449 1.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -2.7872 2.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 2.4710 0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 -3.3761 1.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 5.1315 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 0.5055 2.7472 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 1.2051 2.4582 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7063 0.3105 1.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -2.1984 -0.1521 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3766 -1.0708 1.1234 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -2.0239 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 -2.9297 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 -1.8151 0.7462 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0496 -0.7371 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 -1.4491 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 0.3389 0.0919 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4591 -2.8096 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 -1.6651 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 -2.2927 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -0.2525 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -2.3727 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 1.8098 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 -1.9025 -2.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 0.3897 -2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 -2.3613 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7202 -0.7649 0.6887 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5187 -1.2336 -3.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7241 -0.1463 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 -0.0975 -3.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 2.8057 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 -0.8741 -1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4373 2.1567 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 4.1485 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 0.0277 2.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8144 3.4996 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4882 -2.2902 -2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 -0.1517 -3.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5170 0.0465 1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 4.4955 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 -0.4455 4.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 2.9625 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 6.4778 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 -3.7155 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -3.4866 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 -2.1968 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 -0.1097 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 -0.1392 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 0.2754 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6348 -3.7149 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3725 -2.2051 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 -3.1193 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4653 -2.5290 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5648 -1.3136 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -0.8150 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 -1.7982 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 -3.4151 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 -2.8500 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 1.2932 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2669 -1.7151 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3443 0.8807 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7666 -0.0358 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -1.6322 -4.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 -0.2908 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -0.9563 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 1.4011 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 3.7682 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5534 -2.2653 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 -2.8108 -2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 -2.9004 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9579 -0.0541 -3.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 0.8543 -3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 -0.6911 -3.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 5.5161 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 -1.0261 4.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 0.4191 4.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 -1.0462 4.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 2.2134 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 3.8838 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 3.1278 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3379 1.0442 3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 7.1255 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3236 6.6806 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 6.7374 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 36 1 0 0 0 0 4 21 2 0 0 0 0 5 32 1 0 0 0 0 5 43 1 0 0 0 0 6 27 2 0 0 0 0 7 35 1 0 0 0 0 7 44 1 0 0 0 0 8 40 1 0 0 0 0 8 82 1 0 0 0 0 9 36 2 0 0 0 0 10 40 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 65 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 32 2 0 0 0 0 24 34 1 0 0 0 0 25 29 2 0 0 0 0 25 59 1 0 0 0 0 26 31 2 0 0 0 0 26 60 1 0 0 0 0 28 30 1 0 0 0 0 28 40 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 32 35 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 33 66 1 0 0 0 0 34 37 2 0 0 0 0 34 67 1 0 0 0 0 35 41 2 0 0 0 0 36 42 1 0 0 0 0 37 41 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 44 85 1 0 0 0 0 M END > 70035564 > 1.4 > 1 20 31 21 14 35 17 28 15 24 8 30 37 18 4 13 27 7 33 6 25 38 16 29 9 5 19 23 26 22 3 32 34 36 10 12 11 2 > 45 1 -0.18 10 -0.57 11 -0.48 12 -0.73 14 0.3 15 0.34 16 0.28 17 0.12 18 0.57 2 -0.56 21 0.57 22 -0.14 23 0.06 24 -0.14 25 -0.15 26 -0.15 27 0.57 28 0.36 29 -0.15 3 -0.43 31 0.18 32 0.08 34 -0.15 35 0.08 36 0.66 37 -0.15 4 -0.57 40 0.66 41 -0.15 42 0.06 43 0.28 44 0.28 5 -0.36 59 0.15 6 -0.57 60 0.15 64 0.15 65 0.37 67 0.15 68 0.15 7 -0.36 75 0.15 8 -0.65 82 0.5 9 -0.57 > 15.8 > 15 1 10 acceptor 1 12 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 19 20 hydrophobe 3 33 38 39 hydrophobe 3 8 10 40 anion 6 17 22 25 26 29 31 rings 6 24 32 34 35 37 41 rings 7 2 11 15 17 18 21 22 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 042CA86C00000001 > 156.9621 > 76.208 > 11763715 3 18411981321570755774 12166972 35 17603884272773962663 12422481 6 17774715381528064957 12608794 3 17487022671596411434 12788726 201 17903395574049644551 14040222 75 17835251047944520901 15219462 58 17905586832089162930 20764821 26 18263097530132570537 22223350 30 17752511973061882075 3552219 110 17896335644732963766 57527293 21 17631165295226756086 > 844.58 9.81 5.91 4.25 8.36 11.59 3.44 -7.11 -4.89 -2.05 -1.24 -0.86 -1.56 0.48 > 1758.231 > 478.8 > 2 5 10 $$$$