60287070 -OEChem-04232404463D 61 63 0 0 0 0 0 0 0999 V2000 3.9271 -1.1273 -1.8959 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 3.1610 -1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9379 1.6079 -0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 1.7843 -0.3206 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 0.2547 0.1094 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 1.6870 1.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 1.8904 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 0.9440 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 0.6077 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4194 0.7609 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5914 2.4604 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 -0.5113 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 2.3033 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 3.0912 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1035 -0.3425 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 -1.4472 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9451 3.0306 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2524 -1.1095 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8720 -2.2142 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6366 -2.0453 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 1.0765 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 -0.3256 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 -1.3814 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 -2.1643 -1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2039 -0.5682 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8874 -2.6799 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5374 -1.8668 2.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -2.9228 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 -1.4381 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 -2.5154 -3.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 2.7318 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 2.1379 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4959 -0.0268 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 1.3637 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6048 0.7719 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1477 -0.2140 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 0.0644 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 1.7188 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 2.6877 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 1.2400 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 2.7176 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 4.1458 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8424 0.3885 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1424 -1.6143 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7733 3.6274 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 3.4515 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8500 -0.9758 2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1698 -2.9452 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 1.1644 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5312 -2.6424 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 -3.1058 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3390 0.2433 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 -3.5198 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9223 -2.0556 3.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6427 -3.9332 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 -0.4882 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 -2.0524 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -1.2340 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 -1.6221 -3.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -3.1577 -3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 -3.0620 -3.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 11 2 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 6 49 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 60287070 > 1.4 > 1 5 89 31 57 61 121 4 109 140 34 37 119 108 135 134 99 26 117 70 112 107 63 141 72 129 115 133 32 59 77 123 58 12 82 51 9 10 74 67 110 127 24 38 68 90 137 7 126 53 33 114 91 128 83 49 15 84 52 93 45 79 44 28 62 81 101 88 20 55 105 86 103 65 113 50 48 42 116 73 41 46 8 29 111 16 139 36 66 30 21 138 102 75 56 25 35 39 130 92 125 69 136 104 64 118 3 47 54 19 94 60 85 40 23 22 124 96 11 14 100 43 78 143 17 106 13 122 132 120 18 95 87 2 98 27 76 131 6 80 71 142 97 > 37 1 -0.33 10 0.37 11 0.57 12 0.1 13 0.06 15 -0.15 16 -0.15 17 0.3 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.09 23 0.1 24 0.23 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.66 43 0.15 44 0.15 47 0.15 48 0.15 49 0.37 5 -0.84 50 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.73 7 0.3 8 0.3 9 0.37 > 11.2 > 8 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 donor 3 24 29 30 hydrophobe 6 12 15 16 18 19 20 rings 6 22 23 25 26 27 28 rings 6 4 5 7 8 9 10 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0397E85E00000001 > 84.998 > 40.596 > 10981352 41 18343301491962441447 117089 54 18264770969898356226 11828532 37 17749959971871301411 12166972 35 16950569852332752782 12422481 6 18130783447528025511 12623949 98 18411422825640870804 13533116 47 18341334512768314929 13553639 21 18335144167899733851 13782708 43 18186517713915870177 14347332 77 18408319978268518681 15274700 21 8861788344696572069 15475509 35 18271239525389746560 15721738 202 17917722300432093395 16096371 109 13613979746713496285 19301679 30 18412270545322615121 1979834 28 17704073971609960558 20691028 202 10159706789642692355 21133410 32 16477447607611305014 21585482 310 18114187466674757427 21682296 61 18187362156284490353 21796203 349 17845637189546528408 25222932 49 18334008368466605098 3862424 121 16516552030605666587 3886686 26 16982684238091895257 439807 62 18040996215791891297 465052 167 18408318895783558216 50009960 94 17897137201267389322 513202 73 18333725819906553157 59682541 52 13334731323528767115 6176135 31 17989489640797221391 > 594.55 19.71 4.03 2.26 27.35 1.44 0.7 -16.1 -9.58 -3.16 0.89 -2.13 -1.53 0.63 > 1224.105 > 341.8 > 2 5 10 $$$$