68701412 -OEChem-05092405003D 44 45 0 0 0 0 0 0 0999 V2000 -2.1060 1.2721 -0.7686 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -3.2704 0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 -1.8398 1.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 1.1720 -0.7813 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 2.6211 2.4534 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2937 -0.6981 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6968 -0.4009 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 0.4793 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6548 -1.5875 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 0.1482 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0514 -1.2197 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7659 1.0169 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 0.4728 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 1.4017 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0998 0.3598 -1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 1.1296 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 0.0878 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 0.1902 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 -0.9880 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -1.1705 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 2.0750 1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0754 -0.1830 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5034 0.9593 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 -2.0279 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3695 -0.9844 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 -1.5643 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6232 -0.0961 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1119 0.4540 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 0.7623 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 1.3622 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2762 -2.4279 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7086 -1.9227 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5498 -0.7327 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 -0.0762 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0369 -0.9047 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4693 -0.4040 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7204 -2.0816 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 0.0617 -2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 1.4300 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -0.4233 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 -2.0643 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1519 -0.3020 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 1.7595 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 -3.9642 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 24 1 0 0 0 0 2 44 1 0 0 0 0 3 24 2 0 0 0 0 4 18 1 0 0 0 0 4 23 2 0 0 0 0 5 21 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 68701412 > 0.8 > 1 139 196 35 163 7 55 118 58 182 46 32 117 216 209 31 191 150 79 100 167 132 194 81 210 180 195 140 181 144 125 198 221 39 123 187 26 76 38 74 166 200 212 169 147 197 199 217 124 90 29 213 168 141 189 131 111 64 99 219 203 120 151 122 94 158 149 184 51 15 162 107 165 37 21 177 109 128 42 152 172 36 84 77 133 59 52 41 101 68 80 72 202 104 126 85 73 50 75 129 171 3 185 91 48 136 70 135 93 69 211 154 66 161 33 78 92 179 24 146 153 110 193 143 43 54 82 28 44 206 47 112 11 103 88 175 190 201 215 142 188 60 63 114 178 34 23 56 218 105 106 87 127 116 115 119 164 71 89 159 148 57 2 25 145 208 40 173 12 102 18 205 61 10 65 13 20 113 96 108 45 138 192 98 183 62 157 95 49 27 83 19 130 53 14 207 4 137 16 121 134 30 8 160 86 97 220 6 204 9 176 22 186 5 67 17 170 214 156 155 174 > 25 1 -0.36 10 0.28 12 0.08 14 0.07 15 -0.15 16 -0.15 17 -0.15 18 0.31 19 0.09 2 -0.65 20 -0.15 21 0.48 22 -0.15 23 0.16 24 0.63 3 -0.57 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.56 > 8 > 10 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 3 24 anion 4 6 7 8 9 hydrophobe 6 12 13 14 15 16 17 rings 6 4 18 19 20 22 23 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04184CE400000001 > 65.5392 > 50.805 > 10299344 5 18408888451871122623 106641 1 17632292410524342754 10693767 8 15575258931479967193 11646440 116 16630250277323061875 11796584 16 18336259029955571463 12236239 1 18271242717251670596 12553582 1 17489009505427276972 12596602 18 18341895151796702320 12788726 201 17917430873995156249 13668630 136 16950563320800454895 13685833 64 18186521021183171367 13899415 154 17917995000891020049 14251764 18 18342741832438992623 15183329 4 15936124167228871297 15238133 3 12319446740775227178 15301273 46 16415206659080333909 15475509 35 18411971464831632411 15537594 2 18341887511340312735 17134984 74 17530962492898822779 17492 89 18121777236306160086 18335252 114 9727639380118494867 200 152 18335698308995445364 20567600 247 18187361048104046795 20645477 70 17750231422952907206 21267235 1 18272654532798819508 21344244 181 16805605858855574251 21521239 73 16443057279420592185 23522609 53 18195838291313122437 23569917 315 18263643975482215642 23576562 1 11603408458977240899 2838139 119 10159697980738705851 33382 64 18333448729600457903 3411729 13 17201908456603571504 4340502 62 18334287700112002132 439807 62 18335420171682895427 46194498 28 16660644089818299191 465052 167 18273495671551390925 58260988 393 18131630050428940152 8863177 126 18198058282672223203 > 466.34 18.58 2.31 1.42 40.67 0.68 0.33 11.27 0.04 -1.04 1.42 -0.04 -0.7 -1.13 > 981.544 > 259.5 > 2 5 10 $$$$