8029738 -OEChem-04262413113D 44 46 0 0 0 0 0 0 0999 V2000 -1.7226 1.9912 -0.0485 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4649 0.6675 -0.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 -1.8923 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 -2.9463 -0.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 3.1507 0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8761 -0.4087 0.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3354 2.3457 1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6098 0.7817 0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 1.1689 -0.9141 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3652 -0.6079 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0112 -1.2790 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 -0.2955 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1425 1.0595 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5023 1.6653 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5667 -0.4589 1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5089 -1.4656 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 -0.5710 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 0.5847 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 -1.8834 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 2.0114 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 1.8661 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 0.8838 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 -0.4435 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 -1.6980 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -2.5290 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0107 -1.6973 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 -2.1354 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 -1.6543 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5631 2.4735 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7764 2.0741 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7501 0.0944 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4863 0.0973 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6297 -1.4363 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4388 -1.5490 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5040 -2.4742 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4805 -1.0037 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 -0.0580 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 -2.8059 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 0.8606 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 1.6837 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 0.8211 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 -1.9969 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 -3.6000 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6969 -1.8579 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 19 1 0 0 0 0 3 38 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 7 21 2 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 37 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 8029738 > 0.8 > 1 18 67 42 125 94 49 126 84 160 54 37 59 149 22 102 36 116 64 136 129 28 150 51 113 101 132 63 25 147 112 81 8 38 69 80 152 9 68 133 71 19 146 109 7 32 52 153 73 114 34 55 164 30 70 72 157 74 124 145 46 26 35 79 135 65 154 89 39 144 120 98 23 104 24 115 58 139 61 128 53 86 3 40 156 48 4 43 16 111 78 97 21 57 75 62 122 50 121 5 56 106 118 148 41 105 66 141 151 76 47 96 108 44 77 93 137 31 161 165 29 15 14 17 100 103 6 82 138 45 107 60 155 110 88 99 20 127 12 143 92 85 163 130 27 90 117 134 2 87 123 159 91 11 33 119 83 13 131 158 95 162 140 142 10 > 30 1 -0.08 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.09 18 0.1 19 0.81 2 -0.56 20 0.63 21 0.63 22 0.48 23 -0.04 24 -0.15 25 -0.15 26 -0.01 3 -0.65 37 0.37 38 0.5 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.28 7 -0.57 8 -0.49 9 -0.73 > 7.8 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 3 3 4 19 anion 5 1 12 13 17 18 rings 5 6 23 24 25 26 rings 6 2 10 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 007A862A00000001 > 50.9497 > 66.1 > 11578080 2 16771532135033797770 12166972 35 17967821551994186572 12788726 201 18059870428368949984 13073987 5 18413390942764571216 13402501 40 18412545379968285982 13533116 47 18272932760590590520 13551218 46 18411702084092261287 13782708 43 18186521016461130859 13862211 1 18411136944011402719 14251764 18 18408887347869277332 14347332 77 18411697677820007469 14866123 147 17910400480941866008 15183329 4 18412268341180894294 15196674 1 18410293609765736548 17349148 13 17846508040381647593 17857418 61 18412544314552457494 1813 80 17458060469841465252 19591789 44 18410011009433513821 1979834 28 17489310750787323798 20028762 73 18130786776254962831 20403669 9 18413392016901384550 21267235 1 18410580577936832487 21279426 13 18337952294583487709 21682296 61 18411986823544972603 21703447 108 17481976144345427802 21781051 124 17896336851481857851 21859007 373 18043224895681467964 23522609 53 18122941760849153389 23559900 14 18270961379350247776 3004659 81 18260834778869127102 335352 9 18411135818835570509 3383291 50 18407759231290812522 338550 245 18334577962275393422 350125 39 18410576150258352825 3680242 22 18337115545081894218 4073 2 18121500417210849616 46194498 28 17240484745376777220 5104073 3 18130511937070594689 59755656 215 18334573534454268047 6138700 20 18337110055928936942 6437827 68 18409449180493294342 8509985 295 18411421704986267678 9996256 80 18412828014649638871 > 493.74 15.94 3.08 0.92 2.71 0.27 0.18 -7.28 1.07 1.86 0.16 0.13 -0.01 -0.23 > 1052.163 > 276.8 > 2 5 10 $$$$