58170618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 11 11 12 10 6 11 4 6 7 13 5 14 15 8 16 17 9 18 19 20 21 22 23 10 24 12 12 25 26 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 3 4 6 7 13 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 3.4816 0.2714 -1.2334 -2.444 -2.3961 0.0981 -1.4082 -3.6107 1.0505 2.2585 1.4581 2.4742 -1.2365 -3.3666 -2.5015 -2.356 -1.495 -1.4581 -0.5713 -2.3297 -3.6606 -4.5367 -3.5594 0.8628 1.5762 3.4037 1.2741 -0.8178 -0.8867 -0.2169 1.3134 -0.502 -2.4103 1.9349 0.1388 0.4772 -0.4734 0.1687 -0.5698 -0.564 -0.5313 1.6391 1.6921 -2.8094 -2.9013 -2.6964 1.6539 1.6116 3.0266 0.3714 -0.736 0.4172 1.2337 -1.1555 0.7692 0.0843 0.1495 0.1476 0.7655 -0.5231 0.9236 0.3239 -1.7041 -1.0147 1.8211 0.5672 -0.9659 1.1953 -0.345 -0.2539 1.2747 1.2837 -1.5799 -0.0369 -0.4638 1.9672 -2.7502 -1.5158 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03779CFA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.6534 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12138202 97 18343585157066485399 124424 183 18273218560804888422 12500047 106 18408044005054957242 12716758 59 18336840735440629283 12932764 1 18200048324981354326 13296909 8 17969206996806147072 13380536 127 17678755632878154779 13380537 58 18335704970036092731 13571099 52 18342451526054784589 13764800 53 18115890541535192873 13839132 238 18410296891199657573 15279308 16 18200874079735870192 15775835 57 17531257127528538933 15852999 172 18272368650626617010 16945 1 18262245550164768267 17357990 137 17241061928171120485 18186145 218 18199197204439671129 18380122 1 17842854470643260010 20379382 53 12902134005471978463 20715346 28 17987529258919513826 21524375 3 18041841693247382667 21639500 275 16487253313588619856 21930827 45 18336845142266803579 21947302 44 18059573529573380624 22802520 49 17986691289077398853 22959321 8 17203035374327686792 230 275 18042693793046942557 23402539 116 18266443481813392991 23557571 272 18269567189572661773 25 1 17985563164519856753 2748010 2 17702679872422690374 305870 269 18115020775965529571 59915604 170 17632573821187456913 77492 1 16878228661540699763 81228 2 18192169289513815995 88987 49 18261402181854470534 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 243.84 5.34 1.89 1.38 0.4 0.33 -0.37 -3.64 0.5 1.8 0.35 -0.97 0.12 1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 478.111 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 147.3 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 9 25 14 16 20 13 7 22 3 21 12 24 17 5 4 6 27 18 10 2 19 8 11 23 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.18 10 0.18 11 0.16 12 -0.15 2 -0.62 24 0.15 25 0.15 26 0.15 3 0.14 6 0.17 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 7 hydrophobe 1 8 hydrophobe 6 2 6 9 10 11 12 rings 12 1 0 1 0 0 0 0 1 2