4624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10 11 11 8 21 10 22 12 23 7 19 20 6 7 13 14 8 9 15 16 11 10 17 12 12 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 -0.9424 2.4076 3.4142 -4.2986 -2.0795 -0.6278 -2.8866 -0.1227 0.2258 1.5845 1.2361 2.0896 -2.4864 -2.2006 -2.797 -2.4955 -0.1684 1.6372 -4.394 -4.6735 -0.4172 1.8848 3.8535 -2.3133 2.0646 -0.4871 0.7187 0.2636 0.055 0.4909 -1.2255 1.1576 0.9797 -1.4033 -0.3007 -0.5897 1.1254 -0.3752 1.3551 2.1563 -2.3982 1.5216 -0.0773 -3.1122 2.8652 0.381 0.1643 0.0301 -0.4194 -0.3584 0.6387 0.3593 -0.6467 0.1337 0.3243 0.0633 -0.127 -0.1623 1.1967 1.3093 -1.3122 -1.1958 0.4976 -0.3042 0.2625 0.1565 -0.0145 0.2079 -0.4059 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000121000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.52 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.452 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18335979779418634903 11206711 2 18193850253407890492 11471102 20 18337950065817084205 13380535 76 18341046414898597122 13380536 305 18410291393493812545 14325111 11 18410292549256876481 14897335 6 18341326816138940456 14911166 2 18411990130780300790 14993402 34 18340210695925280966 15279308 100 18335707169159425772 15775835 57 18260830380137066943 16945 1 18340498780824959690 18186145 218 18412823564884016229 193761 8 18123472949455058490 20201158 50 18410858715760987855 20606313 2 18337669715821124749 21040471 1 18339082704216280480 21501502 16 18266454502235081774 23402539 116 18057038013305857126 23402655 69 18340478951420189053 23552423 10 18190747633795145450 23559900 14 18342187674557861620 25 1 18335700477879745429 2748010 2 18196946675899258690 3060560 45 18339635638448600599 5084963 1 18059856116936000185 528886 8 18411415090209110979 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 224.37 5.05 1.83 0.71 3.44 0.36 0.01 -1.46 -1.13 -0.67 0.08 0.19 -0.03 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 465.16 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 128.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.53 10 0.08 11 -0.15 12 0.08 17 0.15 18 0.15 19 0.36 2 -0.53 20 0.36 21 0.45 22 0.45 23 0.45 3 -0.53 4 -0.99 5 0.14 6 -0.14 7 0.27 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 6 6 8 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 25