69197372 -OEChem-05082423133D 51 54 0 1 0 0 0 0 0999 V2000 3.5604 1.8674 0.4611 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 -3.1305 -0.5509 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0327 -4.2025 0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 0.5754 0.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 3.3446 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7134 -1.5141 -0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 -0.3401 -0.2092 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 -0.4064 -0.5964 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2037 -1.9622 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7258 -2.6364 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 0.2846 -1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0466 -3.1261 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -3.7837 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0374 0.8570 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 1.3568 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 0.7548 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 2.7446 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 1.5405 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 3.5303 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 2.9284 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 0.9184 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7685 -0.6004 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 0.4916 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 -1.8406 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9637 0.3861 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 4.7677 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 -1.9527 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 -0.8526 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 -0.7858 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -1.1604 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -2.2794 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7034 -2.9911 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1675 -2.3583 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1341 1.1229 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9109 -0.3720 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0826 -2.8216 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 -3.5005 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5183 -4.6427 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6107 -3.5010 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7246 0.0674 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5340 1.4164 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8893 1.5441 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 -0.3264 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 4.6122 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 3.5941 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 -2.7066 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5743 1.2407 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 5.0738 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 5.1168 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 5.2369 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6346 -0.9560 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 27 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 21 2 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 51 1 0 0 0 0 M END > 69197372 > 0.8 > 3 87 69 86 55 76 75 48 77 57 72 89 91 82 52 12 65 43 78 71 81 29 27 73 46 59 47 56 63 34 92 22 79 61 84 31 50 64 58 44 49 83 13 35 30 18 7 36 1 40 70 9 80 21 68 32 33 42 8 41 28 90 67 4 10 20 62 23 85 16 39 24 14 54 60 38 17 26 25 5 88 6 19 53 15 66 51 74 45 2 11 37 > 32 1 -0.08 10 0.27 12 0.28 13 0.28 15 0.08 16 -0.15 17 0.08 18 0.05 19 -0.15 2 -0.19 20 -0.15 21 0.33 22 0.23 23 0.04 24 -0.15 25 -0.15 26 0.28 27 0.19 28 -0.15 3 -0.56 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 51 0.15 6 -0.81 7 -0.57 8 0.55 9 0.27 > 7.2 > 10 1 14 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 5 1 7 21 22 23 rings 6 15 16 17 18 19 20 rings 6 22 23 24 25 27 28 rings 6 3 6 9 10 12 13 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 041FDE3C00000003 > 82.0818 > 50.823 > 10254770 206 17109588680512301242 10391435 84 18410564094722873122 10928967 22 17982744257008663279 11796584 16 18187634800354616682 12107183 9 18197517293145076083 12342043 65 17173500452803980867 12422481 6 17346052120454803630 12633257 1 15697720431662397789 12760667 363 18272084977006536981 12788726 201 18267852914012726417 13782708 43 18060701672503067990 13911852 28 18268148850022990015 13911987 19 17251478963305700476 13989917 61 17545040863009175315 14251757 5 18335411345103304013 14461889 52 18200577143820951584 14659021 117 18335416885320771064 14866123 147 18340492167065947537 14950920 106 16701743885550895411 15042514 8 18338804424748661233 15064986 266 18340494365366912452 15250474 111 18117269269119043114 15351339 4 17968359234787569731 15352361 1 18339360876273696954 15361156 5 18261972811578714656 15439362 3 17039789466341518293 15728490 83 18334865991072381747 15803439 3 17464505652358260069 15927050 60 18122343476362389483 17492 89 18411138069561976436 17909252 39 18193841676421653384 19301676 85 18266734693418297047 19958102 18 18118111481518382781 21033650 10 17023171709016518053 21133410 171 17615632571628845699 21133410 58 17980750851725081775 21236236 1 18199744752255779852 21307412 95 18410849932964337871 221490 88 18265049322043101281 22393880 68 18113887282340398626 23428019 142 17530682121343696019 23466295 7 18335426772631066905 23559900 14 18339631313258686840 25025965 108 17772727413340947278 314194 84 18125722545729013734 329604 57 18262521523741910558 3421961 26 18052258693789264561 395649 100 18334576824821430598 4073 2 18410575038325787232 44062 13 18260824921439446567 4616759 239 17915726597482706504 484985 159 18408889525470671499 5104073 3 18201434728293768144 5309563 4 18267867357476130499 5365585 94 18261397805293878347 59755656 520 18122340177612027429 613672 6 18122602093201280579 6431902 208 18411979191572937910 6673363 416 18270132309888730548 7970288 3 18268428125581170078 > 545.23 14.7 5.67 1.06 18.2 0.97 0.02 -14.09 -1.52 -7.35 0.84 -1.47 -0.61 1.69 > 1165.149 > 307.6 > 2 5 10 $$$$