85931447 -OEChem-09042103193D 39 39 0 1 0 0 0 0 0999 V2000 -1.7856 -0.9696 0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 -2.2743 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6490 1.5013 -0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4649 -0.4803 -1.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 0.4036 0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2875 0.8939 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 1.1272 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 0.2214 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8755 0.0954 0.4828 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2553 0.6991 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 -0.0263 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1325 -1.1885 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 0.4256 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9926 -0.3235 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0654 0.3074 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2616 0.1526 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4946 -0.5651 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4448 0.4661 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.7079 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 1.9783 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 1.3729 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 2.0621 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 0.4107 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 -0.8651 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 0.0892 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 1.7805 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 0.5217 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 -1.1086 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5997 0.1651 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 0.2538 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 1.5043 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -1.4004 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 -0.1691 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3867 1.2320 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1745 -0.0216 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6289 -0.3823 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3900 -0.2102 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4162 -1.6456 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4336 1.6604 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 15 1 0 0 0 0 3 39 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 85931447 > 1 > 1 123 47 179 139 8 160 10 191 21 78 4 203 80 154 96 194 5 105 27 101 159 99 129 170 121 95 30 150 74 13 119 168 40 90 142 175 49 104 2 188 33 100 117 24 58 131 39 148 192 11 172 110 113 116 200 94 18 195 16 138 7 184 135 51 147 180 120 43 202 41 201 44 174 42 126 132 38 28 3 70 6 164 193 73 189 25 112 181 190 140 151 152 183 163 34 35 22 37 48 62 72 67 75 187 177 15 23 176 83 136 9 128 59 145 56 130 55 88 167 82 60 84 17 169 81 158 31 182 93 85 76 79 29 20 144 103 109 199 161 171 107 106 115 122 127 162 89 196 146 12 98 64 133 157 32 186 155 50 198 26 36 149 114 14 53 102 134 125 57 19 69 108 91 86 124 46 166 54 77 65 153 118 66 156 141 45 87 137 97 63 197 52 178 68 173 92 71 61 143 165 111 185 > 9 1 -0.43 12 0.66 15 0.66 2 -0.57 3 -0.65 39 0.5 4 -0.57 5 0.28 9 0.12 > 8.8 > 7 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 anion 3 3 4 15 anion 5 1 5 7 9 12 rings > 17 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 051F35B700000001 > 8.6641 > 35.868 > 106641 1 13183014142513511846 10968037 39 18187085052698159384 11315181 36 17418095425004421841 11524674 6 17203608198685339078 12091667 2 18412829075168782049 13073987 5 9943540604450962548 13288520 33 18413390946832113416 13533116 47 15936679399374417552 13668630 136 16773800294725832580 13885169 127 18201158754874945728 13964095 4 18333449824558831036 1420 363 13686300192707363748 14251752 14 17676199152949144756 14251764 46 18334859412015063017 14849402 71 10951468433094193034 14933364 13 7997970176896488838 15183329 4 17967526870398890634 15716309 27 14692571018313328052 17093844 174 18409166627527038184 17834072 8 18333729126081460877 17834076 25 15140681384628742152 18006028 8 18060700585475538896 19489759 90 17775287149207548769 200 152 16774078479736527513 20281389 69 8862943862734128406 21267235 1 18335704992259833731 220451 1 14201396110459543984 22224240 67 16128651947745605382 23035841 295 18409450280616429712 23402539 116 18335419088422676580 23559900 14 18269831068132113024 29717793 49 18259992565957935372 300161 21 17749384880197671200 3004659 81 18333448760029433880 328311 84 10881395418936608960 4325135 7 18186522086482721374 54446538 1 10519982669325417970 559249 180 18408604781369947859 57583515 80 18412545409827198608 59682541 35 10519695713774947397 59755656 215 18411420579784275582 59755656 520 15791452642847896088 8209 1 18334014982589581536 > 326.37 20.58 1.29 0.79 35.86 0.44 0.06 2.01 3.92 -1.89 0 -0.32 0.01 -0.2 > 638.355 > 197.6 > 2 5 10 $$$$