39974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 12 13 13 13 11 11 12 6 8 18 8 9 19 7 8 7 14 15 16 17 10 11 12 13 20 21 22 23 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 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 -0.0736 2.7573 -2.4572 -0.1778 -1.7676 -3.7064 -3.2527 -1.434 1.0388 2.2418 1.1363 3.2807 2.4146 -4.3908 -4.1856 -3.5211 -3.7174 -2.3653 -0.1306 4.324 2.1789 3.4423 1.7533 -2.3324 -1.6408 0.9234 0.8769 -0.3921 0.3783 -0.5117 0.4441 0.2022 0.875 -1.1453 -0.0215 2.3438 1.1624 -0.2073 -1.5583 -0.1951 1.5692 1.8342 0.1902 2.8363 2.61 2.7481 0.4975 -0.0241 0.7745 0.3164 -0.9412 0.3382 -0.8259 0.0127 0.1523 -0.093 0.2193 -0.2132 -0.2134 0.0018 1.1281 -0.6469 -1.7657 1.5488 0.6613 -0.4027 0.7358 -0.4825 -0.987 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00009C2600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.9336 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.417 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18336543828651374023 12932764 1 17312814970499565691 13380535 21 18190192363095484870 13380535 76 18337950220520244410 13380536 305 18408609158352760774 13897977 150 18336264655745465894 14144814 61 18342457010775474913 14251717 144 18409162199447404167 14325111 11 18411138051933629921 14897335 6 18266456684505742480 14911166 2 18409459081115299606 15279307 12 18273213093074488311 15775835 57 18341898488980860557 16945 1 18408040706503976834 17844478 74 17822298946359189573 18175812 5 17458068174648342103 18186145 218 18410573985167347068 19422 9 18202565081548803151 20645477 70 18339072701617535799 20671657 1 18337394932804348932 21499 59 18191866940690143420 21501502 16 18264767851698896586 21730867 7 18187364320066928654 2255824 54 18409731755408660342 23402539 116 18269549447695927270 23402655 69 18412824655520892421 23463225 33 18272088253760446847 23552423 10 18339919325280532255 23559900 14 18340220687026949476 25 1 18335706052636525870 2748010 2 18049172356297259904 57096353 35 18200870807028930165 581208 293 18410005554930633864 7364860 26 18272931631230280848 77492 1 18060138726053102137 81228 2 17391360975779381146 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 258.31 5.88 2.09 0.8 3.1 0.24 -0.05 -0.77 -0.49 -1.59 0.17 0.36 0.06 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 524.341 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 153.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 6 4 8 3 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.12 10 -0.18 11 0.16 12 -0.11 13 0.18 18 0.4 19 0.4 2 -0.08 20 0.15 3 -0.82 4 -0.53 5 -0.7 6 0.37 7 0.25 8 0.55 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 donor 1 4 donor 4 3 4 5 8 cation 5 2 9 10 11 12 rings 5 3 5 6 7 8 rings 13 0 0 0 0 0 0 0 1 2