68917376 -OEChem-04242403023D 92 95 0 1 0 0 0 0 0999 V2000 -4.2468 3.1007 3.8842 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4472 0.5327 -0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 1.3128 1.3325 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9639 -1.7564 0.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6877 -1.2031 -1.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3307 -2.7843 0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 -3.7730 -1.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 3.0552 -0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 5.2598 -1.7477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 -3.6513 -3.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 0.2925 0.3821 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -1.8033 1.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -0.7224 -0.5214 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6406 -0.1462 0.4414 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6682 -1.2599 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 0.8044 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 1.3572 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 -0.1710 -1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9079 -0.7334 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 0.3846 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 -0.7396 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 -0.4996 0.6684 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0525 -1.2140 -2.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 -3.4070 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8572 -1.2387 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 -3.0856 1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 -1.8003 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8677 0.6865 -0.1369 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5202 -0.6165 1.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 0.6281 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 -3.4533 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 -2.3568 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 -4.7817 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 1.9125 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1956 -0.6869 3.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 1.7715 1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7296 0.4558 3.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 3.0390 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 1.6856 3.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 1.9002 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 4.1532 -1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7529 3.0146 -2.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 4.1412 -2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0634 -3.8396 -2.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2899 -4.1827 -3.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 4.0634 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 6.3548 -2.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 -1.5818 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 0.4351 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1400 -1.9709 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4295 -1.8473 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6129 1.6370 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 0.2724 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 1.9842 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 2.0008 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 0.1376 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1112 0.7248 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4418 0.0456 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6671 -1.5510 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 -1.6719 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 -0.7940 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -0.1624 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1221 -1.3730 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 -0.8761 -3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5318 -2.1725 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 -3.1831 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8144 -3.8734 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -0.1620 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 -4.2102 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 -2.4805 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 -2.2360 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7816 -2.6695 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6018 -1.3845 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 -4.7818 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 -5.0562 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5778 -5.5702 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 -1.6013 3.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 2.7440 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6062 -2.0961 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 0.3711 4.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0558 1.0307 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6660 3.0043 -3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 4.9690 -3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6725 -5.1568 -3.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0345 -4.2349 -4.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0481 -3.4078 -3.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 3.6192 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 4.4646 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 4.8714 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 7.1466 -2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 6.7675 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 6.0871 -3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 20 2 0 0 0 0 4 25 1 0 0 0 0 4 79 1 0 0 0 0 5 25 2 0 0 0 0 6 27 2 0 0 0 0 7 31 1 0 0 0 0 7 44 1 0 0 0 0 8 38 1 0 0 0 0 8 46 1 0 0 0 0 9 41 1 0 0 0 0 9 47 1 0 0 0 0 10 44 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 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 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 23 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 25 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 27 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 28 30 1 0 0 0 0 28 34 1 0 0 0 0 28 68 1 0 0 0 0 29 30 2 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 38 2 0 0 0 0 34 40 1 0 0 0 0 35 37 2 0 0 0 0 35 77 1 0 0 0 0 36 39 2 0 0 0 0 36 78 1 0 0 0 0 37 39 1 0 0 0 0 37 80 1 0 0 0 0 38 41 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 82 1 0 0 0 0 43 83 1 0 0 0 0 44 45 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 47 90 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 M END > 68917376 > 1.4 > 5 47 68 73 37 72 71 46 45 16 64 57 24 40 63 19 58 25 43 70 48 33 38 55 49 17 53 74 54 56 50 3 60 65 69 61 66 23 22 62 67 12 42 10 59 31 28 9 39 21 51 26 29 52 30 18 35 36 41 13 6 8 34 32 44 11 14 2 27 15 20 7 1 4 > 46 1 -0.18 10 -0.57 11 -0.66 12 -0.48 13 0.3 17 0.3 19 0.06 2 -0.56 20 0.57 21 0.06 22 0.34 25 0.66 26 0.3 27 0.57 28 0.57 29 0.12 3 -0.57 30 -0.14 31 0.28 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 0.18 4 -0.65 40 -0.15 41 0.08 42 -0.15 43 -0.15 44 0.66 45 0.06 46 0.28 47 0.28 5 -0.57 6 -0.57 7 -0.43 77 0.15 78 0.15 79 0.5 8 -0.36 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.36 > 16 > 15 1 10 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 3 24 32 33 hydrophobe 3 4 5 25 anion 6 11 13 14 15 16 17 rings 6 29 30 35 36 37 39 rings 6 34 38 40 41 42 43 rings 7 2 12 22 27 28 29 30 rings > 47 > 2 > 2 > 0 > 0 > 0 > 1 > 2 > 041B988000000005 > 157.8777 > 76.222 > 10290309 65 18046356232141320874 11331351 85 18129390461317793675 11377469 6 18194978550502856483 12788726 201 17676756622508401289 13782708 43 18272089457169402698 14068700 675 17987511696888288179 14674994 50 18413668024580269861 14856354 85 17314822696049093298 15198563 99 18262780961130591597 15439362 3 17320694964678851676 20587220 17 17263298233254516305 21033648 144 18268711619540351174 21927370 108 18115319997953440467 25019877 29 17773620243036463025 376196 1 17031336472274942685 4409770 3 18187646843016283537 5080951 261 18342171146311007022 6700243 42 18122379880642393430 9981440 41 17826781543597139105 > 906.32 17.74 7.41 3.99 61.32 4.74 -0.33 -14.64 0.67 -14.86 -6.83 -7.68 0.48 -1.41 > 1899.087 > 510.5 > 2 5 10 $$$$