24818839 -OEChem-04192419033D 51 54 0 0 0 0 0 0 0999 V2000 -4.8701 1.8115 -0.7375 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9299 -1.2255 -0.3728 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 2.8188 -0.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6899 1.6425 -1.9217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 -5.0083 0.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 -0.2597 0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2054 3.1896 -0.2284 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 1.6488 -0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 -1.0272 -0.2275 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 0.2751 -0.4129 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2371 -3.2597 -0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -0.5226 -0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3413 3.4218 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9317 1.9736 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2139 3.5427 2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0914 3.9868 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 0.2923 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 -1.9837 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 -1.3692 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8006 -2.8428 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 -3.8045 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -3.3196 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6773 -2.5179 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 -2.3013 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 -1.9759 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -1.5426 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 -1.2173 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 -1.0006 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9558 1.1073 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2437 1.8463 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5406 1.4200 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3511 2.5755 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 3.6258 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4433 4.0313 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8022 1.3281 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3700 1.5942 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1441 2.9749 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6839 3.1586 3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4740 4.5881 2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9318 3.3452 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4379 4.1106 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4949 4.9797 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -4.3834 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 -2.7178 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6565 -2.1368 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 0.4187 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 -1.3780 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7223 -0.7983 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8694 0.4057 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4268 2.6356 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6300 4.6873 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 5 21 2 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 33 1 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 11 21 1 0 0 0 0 12 19 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > 24818839 > 1 > 1 29 31 95 52 34 96 69 25 15 108 71 5 35 24 53 75 98 60 19 117 42 3 55 11 111 116 37 26 109 83 105 23 21 88 51 102 20 115 47 45 94 46 86 97 39 64 107 92 114 100 16 103 99 113 66 112 68 65 54 110 81 73 101 70 61 89 58 106 22 50 38 85 59 41 48 63 56 43 84 93 76 72 67 28 80 10 57 12 82 104 49 8 18 17 62 36 27 78 79 13 87 74 91 2 9 14 90 77 7 40 44 30 33 32 4 6 > 39 1 1.17 10 -0.49 11 -0.66 12 -0.85 14 0.11 17 0.61 18 0.64 19 0.49 2 -0.28 20 0.03 21 0.77 22 -0.18 23 0.03 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.81 3 -0.65 30 0.05 31 -0.15 32 -0.15 33 -0.01 4 -0.65 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.23 7 -0.28 8 -0.57 9 -0.06 > 7.2 > 14 1 10 acceptor 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 3 13 15 16 hydrophobe 3 9 12 19 cation 5 2 9 10 17 18 rings 5 7 30 31 32 33 rings 6 23 24 25 26 27 28 rings 6 9 11 18 19 20 21 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 017AB49700000001 > 79.2205 > 71.167 > 10050765 1 18408600392705318282 10280341 67 18271793662645419352 10411042 1 17471573707996890955 10533779 1 18336813243550900164 10625338 131 18410287026367083168 10675989 125 18194965145255388090 10693767 8 8717953441701282257 10917259 69 18409731756231813900 11135609 201 18410578371173098731 1200032 147 18261115154023240304 12013929 29 18271247110296663864 12061779 8 17272592538008128185 12107183 9 18189035540057868082 12133447 93 18338245981218448860 12677640 9 18266178525349591621 12975358 362 18114753624695293645 1361 87 13038608704600550653 13726171 33 18410577300992941512 13885169 86 18340210670593561057 13911852 28 9150876287966201935 13944108 23 18270962320000885392 14114211 80 18271526395361974723 14251764 75 18338237063984516115 14394314 77 18410577275392981253 14664723 55 18129388107301454953 14790565 3 18266458711804003327 15150948 74 18409728452458516981 15198563 99 17698708539498150847 15289351 153 18337380631085388786 15400415 2 18408599275511901390 15448158 91 11169903992493022248 15510800 12 11026060353729756688 155225 6 18339081476204345729 15685185 35 18342179968643669569 15803439 3 16702300174468535590 16067689 134 18410866447040776908 16067689 68 11891599170900266069 16126227 98 18411985762962279377 16664035 1 17835243342372798078 16728433 281 18264783211119678316 17899979 129 18200600194272326854 19053607 189 18271231768857508194 19303781 99 11671782701735700028 19304671 126 17916876711903830436 19309040 13 18130786728877843399 19438510 23 18186802482889865338 20691028 202 18411696569381003937 21033648 29 18334305240120551358 21298829 104 18410575080611588380 21585482 111 18335984168670269364 23522609 53 17558550198224537897 23559900 14 18270118981428876262 2748736 6 18338505378886253396 2838139 119 18195804292556748294 3918712 181 18336538331705665293 393628 194 18409729607677924692 4144715 1 18262243347791486314 4169191 19 18410286996022957901 4366758 26 18191311674993215572 4760202 70 18272360934068727973 5104073 3 17967530159906717698 5951187 136 18056487153210685894 6058803 2 18191279694012731874 636775 72 18267864076759575952 636783 225 18193843631176170009 636783 54 17916596314938324073 7808743 9 18336820987545155098 9896288 288 18116717515998189210 > 631.68 22.71 6.45 1.14 15.28 0.31 -0.25 -38.94 -1.44 -4.23 -0.89 -1.51 -0.5 -1.84 > 1347.748 > 352.3 > 2 5 10 $$$$