70036692 -OEChem-05082409203D 86 89 0 1 0 0 0 0 0999 V2000 1.3186 -3.0021 4.6193 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 0.4995 -0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5825 0.2946 -1.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 2.8456 -0.6501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -1.0820 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 3.5674 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 -3.3983 -1.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 0.7998 -3.6239 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7805 -1.2640 1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2247 0.4946 -0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 1.3708 1.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9324 2.0363 -0.8801 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 1.0065 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 1.8411 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5848 1.0376 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 0.2786 1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 1.7410 0.2169 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8177 -0.4482 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 1.6187 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -0.6040 -0.0542 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9714 -0.6582 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 2.0296 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 2.8156 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 -1.8697 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3831 0.1258 3.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 -1.6540 2.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -0.8854 4.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -1.7649 3.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 -2.0467 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1551 2.8693 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -2.8590 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 -3.2128 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 0.2583 -2.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -4.0251 -1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 -4.2021 -1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5733 -0.5549 -3.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 1.8100 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 -1.4567 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9493 0.9347 -1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 2.4623 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0747 1.3636 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0329 -2.9360 -2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3233 0.7115 -1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4518 2.2390 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5437 1.1249 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9219 -0.0378 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4186 -0.2150 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 1.9462 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 2.8731 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 2.0737 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6121 0.5973 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 1.7600 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8935 -0.4958 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6817 -0.9981 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 -1.0020 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3934 1.6276 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0181 1.0531 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2702 2.6524 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 -0.4503 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 3.8125 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 2.6672 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 0.8102 3.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 -2.3765 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 -0.9608 5.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -2.7362 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8856 -4.7958 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 1.5125 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -5.1134 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5357 -0.1005 -3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4691 -0.5778 -4.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5222 -1.5796 -3.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 -0.6163 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 -2.3340 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 -1.6418 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 0.4250 -2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6677 3.1523 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7962 0.0258 -2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0270 2.7508 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 -2.9341 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 -3.6120 -3.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7285 -1.9201 -2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9498 0.9441 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0390 2.0447 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5405 0.1457 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4866 -0.9710 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7546 -1.3737 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 22 2 0 0 0 0 5 29 1 0 0 0 0 5 38 1 0 0 0 0 6 30 2 0 0 0 0 7 32 1 0 0 0 0 7 42 1 0 0 0 0 8 33 2 0 0 0 0 9 47 1 0 0 0 0 9 86 1 0 0 0 0 10 47 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 30 1 0 0 0 0 12 37 1 0 0 0 0 12 67 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 21 2 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 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 24 1 0 0 0 0 20 59 1 0 0 0 0 21 26 1 0 0 0 0 23 30 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 62 1 0 0 0 0 26 28 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 29 32 1 0 0 0 0 31 34 2 0 0 0 0 31 65 1 0 0 0 0 32 35 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 43 1 0 0 0 0 39 75 1 0 0 0 0 40 44 2 0 0 0 0 40 76 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 43 77 1 0 0 0 0 44 78 1 0 0 0 0 45 46 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 46 47 1 0 0 0 0 46 84 1 0 0 0 0 46 85 1 0 0 0 0 M END > 70036692 > 1.4 > 3 27 25 9 16 4 21 10 23 15 31 20 19 30 11 17 24 14 8 26 2 28 29 5 18 13 1 7 12 22 6 > 56 1 -0.18 10 -0.57 11 -0.48 12 -0.55 14 0.3 15 0.28 16 0.12 17 0.34 2 -0.56 20 0.57 21 -0.14 22 0.57 23 0.06 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 0.08 3 -0.43 30 0.57 31 -0.15 32 0.08 33 0.66 34 -0.15 35 -0.15 36 0.06 37 0.12 38 0.28 39 -0.15 4 -0.57 40 -0.15 41 -0.14 42 0.28 43 -0.15 44 -0.15 45 0.14 46 0.06 47 0.66 5 -0.36 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.37 68 0.15 7 -0.36 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.57 86 0.5 9 -0.65 > 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 18 19 hydrophobe 3 9 10 47 anion 6 16 21 25 26 27 28 rings 6 24 29 31 32 34 35 rings 6 37 39 40 41 43 44 rings 7 2 11 16 17 20 21 22 rings > 47 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 042CACD400000003 > 167.8306 > 76.22 > 10483366 6 18270974444935661878 11445158 3 16226596374818138442 11578080 2 17129271403527628072 13165053 68 15576145258464459633 13751561 76 18335424526516535643 14294032 229 17987507286474171407 15131766 46 15431183433861720396 15264996 19 17024894768449498338 15297060 5 17988633134028425419 15840311 113 15430040954837483646 19319366 153 17822279159893198368 1979834 28 18272640217989228777 21033648 29 17701798068075898186 21344244 181 18060424603708837020 21781051 124 18334586762325915629 21792938 131 18128252285792954340 21814621 53 15123213503554109743 22149856 69 18130794418166840073 25222932 49 17822290141860927649 4461854 278 18342739654738112383 58260988 647 16701469966217944668 6523845 18 17917715695378988101 > 906.32 21.33 4.44 3.76 42.09 2.73 2.12 -8.78 -4.89 0.87 -1.03 -7.89 3.32 -0.81 > 1918.156 > 506 > 2 5 10 $$$$