5280460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 11 11 12 12 14 14 14 6 13 8 14 10 19 13 6 7 11 9 8 15 10 10 16 12 17 13 18 20 21 22 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 1 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 -1.9855 3.228 2.7029 -4.2303 -0.4239 -0.6674 0.8958 1.9456 0.3688 1.6823 -1.5521 -2.7976 -3.0809 3.9143 1.1146 0.1562 -1.3666 -3.6449 3.5398 4.9338 3.9625 3.4201 1.0701 -0.749 1.9672 0.6275 -0.7817 0.5839 -1.2246 -0.3015 1.5153 1.0649 -1.6971 -1.2288 0.2127 -1.0589 -2.2857 2.5761 -2.7614 -1.9059 1.4886 -1.363 -0.1835 -1.8874 -0.1112 0.344 0.1029 -0.2123 0.1259 0.0057 0.2394 0.2314 -0.0039 0.1101 0.1289 0.0173 -0.1114 -0.8669 0.3355 -0.0986 0.2226 0.0187 0.2321 -0.6145 -1.5222 -1.3841 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005092CC00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.7942 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.399 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18268168512509547414 10608611 8 18337667619850911817 10967382 1 18409727339733841683 11132069 177 18411692197066840642 11471102 20 18410568487677851325 12032990 46 18411143536490984787 12932764 1 17458330944926466595 13221675 6 18408603630276339179 13296908 3 18336265746762338603 13380535 21 18265060308516443632 13571099 22 18343865536668143377 14115302 16 18114476586434629566 14325111 11 18337669818979487017 14911166 2 18409731716363623198 14993402 34 18337391547810943943 15196674 1 18410291449750387027 15219456 202 18339363070970076914 15536298 74 18342174505323241232 15775835 57 18337393841566222433 16945 1 18336256843178881538 17804303 29 18410859849584829302 18186145 218 18186794794629405527 20201158 50 18341895156023227631 20645477 70 18342736334021290215 21267235 1 18410582790225194355 21501502 16 18338794644959824351 2334 1 18265613375739456962 23402539 116 18200864080909476431 23402655 69 18341036464071373949 23463225 33 18408318882666248842 23552423 10 18188206623283307314 23559900 14 18412545401933693686 2748010 2 18337106890242270422 5104073 3 18410292553514804571 528886 8 18410285900362691851 63268167 104 18340492273717443425 69090 78 18343012307519375879 7364860 26 18271526515478699144 74978 22 18410575119070465507 8809292 202 18261397762412595139 93112 12 18411419526773301055 9709674 26 18266178516116065418 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 264.64 6.15 1.81 0.67 0.39 0.22 0.04 -0.52 0.95 -0.43 -0.02 -0.23 -0.08 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 574.448 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 145.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.23 10 0.08 11 -0.18 12 -0.14 13 0.71 14 0.28 15 0.15 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.36 3 -0.53 4 -0.57 5 0.03 6 0.08 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 donor 1 4 acceptor 6 1 5 6 11 12 13 rings 6 5 6 7 8 9 10 rings 14 0 0 0 0 0 0 0 1 3