44211455 -OEChem-04262420413D 50 53 0 0 0 0 0 0 0999 V2000 2.9003 0.8287 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8218 -1.2276 0.4647 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 -1.0089 -1.5582 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 -1.9357 1.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4206 -1.9379 -0.3613 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 -2.9043 1.5018 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.9438 0.2294 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 1.6533 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 1.4792 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 1.1572 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 1.4471 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 0.9896 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 1.7739 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 1.0234 -1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 1.6129 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5516 0.8625 -1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0255 -0.2161 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 -0.5339 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 2.0713 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8817 1.7993 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3973 -0.3403 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 1.9472 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 -1.3561 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2436 0.7415 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9040 1.3299 1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -2.5345 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 -2.3225 -1.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -3.1426 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3328 1.6875 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 1.4318 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 2.7158 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3254 0.8094 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 2.3823 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 2.1434 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 0.7898 -2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 1.8494 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 0.5064 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9554 3.0195 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 2.4891 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8285 -1.2723 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3769 2.7893 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3119 0.6449 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 0.6468 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -2.7108 -2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5738 -3.0984 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6113 -4.1935 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9111 0.7837 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4508 2.3764 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7550 2.1622 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 -3.5687 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 2 26 1 0 0 0 0 3 18 1 0 0 0 0 3 27 2 0 0 0 0 4 6 1 0 0 0 0 4 23 2 0 0 0 0 5 7 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 50 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 20 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 25 29 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 44211455 > 0.8 > 1 111 38 131 124 9 64 116 33 8 72 107 122 56 42 126 129 74 108 87 70 79 88 140 35 94 49 102 128 63 133 67 48 41 141 65 37 147 68 82 117 105 121 151 29 18 53 120 84 110 50 86 15 93 47 132 30 59 46 62 146 135 5 97 75 60 142 23 148 119 125 144 27 109 69 115 58 31 55 32 73 99 51 52 66 85 139 143 134 112 76 11 61 40 113 90 95 26 24 43 150 54 77 28 114 103 80 96 57 81 152 7 4 19 127 138 44 92 71 10 83 149 20 25 14 137 78 118 34 45 13 12 91 36 106 6 2 3 22 145 136 16 17 100 21 123 130 101 104 98 89 39 > 41 1 -0.84 11 0.51 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.05 18 0.72 19 -0.15 2 -0.62 20 -0.29 21 -0.15 22 -0.15 23 0.46 24 -0.15 25 -0.29 26 0.16 27 0.16 28 -0.15 29 0.14 3 -0.62 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.23 50 0.27 6 0.57 7 -0.42 8 0.51 9 -0.14 > 7 > 8 1 29 hydrophobe 1 3 acceptor 3 4 5 23 cation 4 1 2 3 18 cation 5 4 5 6 7 23 rings 6 12 17 19 21 22 24 rings 6 2 3 18 26 27 28 rings 6 9 10 13 14 15 16 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 02A29CFF00000001 > 85.1606 > 40.597 > 11112241 14 17845640568815274441 11135609 12 18040435486748044462 12422481 6 18337382842745736938 12596602 18 16558749061126299927 12788726 201 18057898956253389873 13402501 40 18264777557929756351 13533116 47 18201159849743206213 13583140 156 17917147320523572161 14725015 67 18047751503353222799 14910302 57 18114182978069728357 17809404 112 18339653312007226906 17913733 40 17917706946746923258 17980427 23 17822851026235987220 1813 80 16805046211552837101 19315958 150 18411420600742134385 21033648 29 18042401344592763261 21133410 32 17105719731301927150 21279426 13 18265616486055655597 21859007 373 17605821535232593093 23559900 14 18338814320231297348 3004659 81 18041855999483084006 3383291 50 18114186384654547475 3633792 109 18266168453836171397 404807 14 17120590411081491927 4173938 306 18121184754015277533 4340502 62 18413387635802984604 437815 12 17984152461195561390 4403749 210 18055056921292294544 5104073 3 18199757964081442033 5364581 5 18050556641168781072 563151 74 17989484130385029850 59755656 215 18410576176339282592 6138700 20 18045791087464833575 9709674 26 18336555992484092023 9953998 17 18261942059919428552 > 561.94 14.55 3.46 1.54 4.41 2.81 0.23 -5.41 -5.66 1.97 -0.22 0.82 0.28 2.97 > 1225.444 > 298.2 > 2 5 10 $$$$