60264831 -OEChem-05092407403D 46 47 0 1 0 0 0 0 0999 V2000 -1.5961 1.1101 -0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 1.0695 -0.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 -0.7003 -1.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 -2.1258 1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 -1.3692 -0.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -1.8355 -0.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 -2.2316 -0.2176 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4552 -1.4865 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 -0.4552 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 -3.5426 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 0.7535 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 2.3165 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 -1.3887 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -1.2969 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3020 -0.8007 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9069 1.6169 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -0.0616 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 3.2947 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 1.9961 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3769 0.0628 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1794 1.2716 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 0.1887 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8105 1.5617 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 2.0525 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 -2.4439 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -0.7648 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1829 -3.3702 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 -4.1940 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 -4.0790 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 2.7872 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 -1.0844 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -2.0712 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 -2.4937 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4784 -1.7399 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7763 2.5576 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 3.5206 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 4.2331 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 2.8657 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 1.2748 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 2.8970 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 1.5402 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3680 -0.2068 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0169 1.9425 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 -0.5270 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0302 2.1235 2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 3.0263 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 8 2 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 60264831 > 1 > 1 109 45 35 16 122 41 149 167 99 209 59 10 206 175 119 198 205 63 224 39 228 125 202 56 214 196 229 9 170 38 97 168 156 212 173 11 75 15 118 67 221 124 53 166 185 187 18 72 179 217 215 207 107 169 34 50 3 23 95 24 177 184 28 235 26 19 132 216 44 102 171 96 150 21 135 227 86 100 200 144 83 145 241 230 240 62 158 220 117 25 6 78 128 193 48 239 234 136 84 80 237 191 159 104 236 127 188 13 47 238 31 134 176 203 204 208 194 54 133 12 69 36 66 162 46 4 163 131 210 14 30 98 87 155 213 137 110 219 85 195 130 189 192 139 157 114 129 165 70 73 152 197 186 126 211 52 143 154 172 7 76 116 180 140 43 232 178 42 2 146 8 160 92 161 77 164 89 147 20 65 106 190 91 199 142 181 71 101 183 113 33 61 22 201 74 123 79 242 5 148 222 40 225 115 121 231 55 27 174 138 57 105 68 64 120 60 218 108 226 93 182 32 81 141 153 37 151 17 103 29 223 112 233 58 111 90 51 94 82 49 88 > 30 1 -0.36 11 0.08 12 0.28 13 0.54 14 0.48 15 -0.15 16 -0.15 17 -0.04 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.01 26 0.37 3 -0.57 33 0.37 34 0.15 35 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.73 6 -0.73 7 0.36 8 0.57 9 0.09 > 9 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 12 18 19 hydrophobe 5 2 17 22 23 24 rings 6 9 11 15 16 20 21 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0397917F00000001 > 52.5429 > 45.672 > 11112241 14 17273679043704596576 11595378 159 17676198044710406256 12035758 1 18261126192278893801 12467345 10 17095515180351217816 12596602 18 16588316015898533168 12925494 130 18053941749771204345 13402501 40 18413106152220385336 13544592 271 18409737244377117915 13583140 156 17169244036727337660 13914758 101 14418124124781864527 14341114 328 17749386018480192208 21033648 29 18343020021301725802 21623110 236 18341621386608314441 23227448 37 18200590418547154286 23559900 14 18263090907335152718 350125 39 18339364055293216718 3680242 22 18188212004882786376 392239 28 18339927008792356915 394222 165 16735832057768892278 474144 1 17387148648339559636 5104073 3 18262807242215102955 57307002 19 18335965528448842388 6004065 56 18341040926542699621 7808743 9 18195526116014784832 > 460.47 11.34 3.5 1.3 3.03 0.41 -0.12 -4.59 -3.6 0.44 0.96 0.6 -0.01 1.76 > 960.581 > 262.6 > 2 5 10 $$$$