23153853 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 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 7 7 7 6 6 6 6 6 6 6 6 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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 23 14 3 8 9 6 24 8 28 29 13 14 7 10 8 14 11 12 13 15 16 18 17 19 20 22 25 21 26 21 27 30 31 32 33 34 35 23 36 37 23 38 39 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 -1.7588 1.1295 0.149 1.0842 -3.2239 -1.0903 -0.8405 0.5033 2.5125 -2.3291 3.2837 3.1013 -3.4053 -1.9628 -2.6797 4.6437 4.4612 2.6812 2.3009 -4.8007 5.2324 -3.9638 -5.0282 0.3164 -1.894 5.2584 4.9352 2.0882 0.5101 3.2681 1.6709 2.6723 2.9501 1.6596 1.6886 -5.6179 6.2913 -4.2341 -6.0447 3.2439 0.0618 -0.8797 2.5222 1.5219 -0.3049 1.1081 1.3217 -0.237 -0.7806 0.3608 -1.1283 0.2579 2.0607 -2.1577 0.0671 -1.4219 1.3196 -1.7842 -0.2546 -0.8244 -2.5197 -1.5528 -1.8449 -2.8997 0.5265 -2.1155 2.5731 3.3386 1.3447 1.0265 2.3348 -2.2223 -1.0625 -2.5918 0.4525 -1.0529 -3.5523 -1.9162 -0.6432 -0.0816 0.0654 -0.5968 -0.2362 0.0146 -0.2326 -0.3036 0.0201 0.1487 1.0168 -0.8769 0.0063 -0.3937 0.4044 1.1167 -0.777 1.9919 -1.9549 0.163 0.2199 0.5248 0.4039 0.3122 0.4993 1.8863 -1.4665 -0.7106 -0.7647 2.918 2.2935 1.5868 -2.7217 -2.4717 -1.542 0.0749 0.2976 0.7173 0.5155 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01614CBD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.5884 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.927 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18200296824211575218 10319926 262 18266157467314551570 11370993 144 17775013332157325531 12236239 1 17022621945065914578 12363563 72 18188780559937379155 12553582 1 18259703415326443235 13140716 1 18335707208193809745 13402501 40 18343585131307503774 13544653 18 18131914883795385815 13675066 3 18272931652378043795 14178342 30 18189324697928431488 14386348 63 18342179955352143654 15099037 37 18410569582857497606 15885798 251 18335142037636801155 15961568 22 18188490310823096148 16752209 62 17822004298686101323 17138139 8 16589147328030293723 17492 89 17976262662255258763 17804303 29 18410573976688416001 1813 80 17676203610618802685 19141452 34 18202004369558660391 20403669 9 18410014351224447435 20693207 138 17985847937905058926 21033648 29 17774706602451141928 21033650 10 17825694169883856574 21065201 7 18336261224552062138 21267235 1 18261681458541506011 21792961 116 18059859412431521534 22122407 14 16056608689733967131 22182313 1 18201159845295291126 2297311 6 18409456877100854750 23366157 5 17606405603139106325 23402539 116 18411692202116344383 23557571 272 18412265008281010628 23559900 14 18410854369269993068 3004659 81 17895196640147619471 335352 9 18335139796222957693 474 4 14834679645219420170 5104073 3 18271518694532878698 59755656 215 18334851680905417527 602551 16 18334574633702236226 7495541 125 18342457050131755234 9709674 26 18271244906914793534 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.54 10.45 2.67 1.2 0.54 1.02 0.07 -5.2 1.97 -1.83 -0.55 1.29 -0.05 1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1002.666 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 0.01 11 -0.14 12 -0.14 13 0.42 14 0.77 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 0.14 2 -0.2 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.4 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.5 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 5 -0.66 6 0.1 7 0.01 8 0.2 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 1 5 donor 5 2 3 6 7 8 rings 6 10 13 15 20 22 23 rings 6 5 6 7 10 13 14 rings 6 9 11 12 16 17 21 rings 23 0 0 0 0 0 0 0 1 9