62089 -OEChem-09042103493D 29 28 0 1 0 0 0 0 0999 V2000 -3.4218 1.5814 -0.6371 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1437 0.2658 1.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -1.6267 -0.4125 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4517 -0.6565 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 -0.9413 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 0.1736 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -2.6632 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 1.1807 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 0.0683 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 1.9868 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 0.6310 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 -2.1710 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 -1.2309 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 0.0105 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 -0.4584 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -1.7264 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 0.7205 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -0.4804 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -3.1274 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 -2.2244 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 -3.4616 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 1.8650 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 0.6554 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -0.4135 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 0.9056 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 1.3338 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4756 2.7008 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 2.5493 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2033 1.9365 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > 62089 > 0.6 > 1 178 162 8 159 168 143 130 187 59 4 185 45 127 181 128 9 148 151 5 95 155 100 16 169 175 163 12 137 40 55 182 164 183 97 33 177 71 154 184 56 132 20 138 22 108 180 129 66 160 34 147 48 103 161 124 94 165 14 44 29 166 150 76 32 146 35 176 110 91 13 152 27 7 170 153 70 134 31 104 114 140 19 156 158 24 117 63 83 89 171 15 28 79 174 99 136 39 133 149 125 157 3 145 144 21 84 115 65 123 36 37 98 77 186 57 30 139 38 72 135 49 141 119 105 109 52 73 173 85 23 172 61 46 179 93 17 87 131 80 142 111 113 92 107 126 51 120 112 18 43 67 167 60 106 88 6 121 86 74 188 58 96 11 81 118 10 42 116 122 101 54 41 62 90 75 64 102 47 2 50 82 25 78 68 53 69 26 > 5 1 -0.65 11 0.66 2 -0.57 29 0.5 9 0.06 > 6 > 7 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 7 hydrophobe 3 1 2 11 anion 3 3 5 9 hydrophobe 3 4 6 8 hydrophobe > 11 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000F28900000001 > 6.3873 > 35.604 > 10149128 76 18341894125536713372 10857977 72 17241347806006221935 11127187 94 11455903459261974857 122479 349 18269555116841741768 12932764 1 18191883240386287863 13618510 140 18412826880271993848 14123255 52 18411131467886220536 14251710 61 8574714623788991940 15775835 57 18343300387775973036 170605 34 18272373061558010646 17834072 32 18338517576841885116 18186145 218 18201730556502464172 18342897 96 18201433748318414246 20605781 55 18341329002292929944 20653085 51 17917159393739704462 20671657 1 18340770330074564830 20871998 22 9007059058735222182 20871999 31 11023844871742827066 21524375 3 18342453802714648614 22096605 113 18338508647778131637 230 275 18270678662705462730 23382010 3 14764056922007369116 23500284 214 18199192961064762856 25 1 18131360721429526200 305870 269 18335133189861908922 3248919 1 17345184498780676455 58734985 188 17973996263763098074 7364860 26 18267585693642204246 8050 44 18336826399108859557 81228 2 17758961811022582706 > 214.64 6.12 2.38 0.96 0.08 1.09 0.05 -5.7 0.86 -1.07 0.34 0.11 -0.03 0.46 > 391.478 > 137.1 > 2 5 10 $$$$