3314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 11 12 12 6 11 8 22 4 5 7 10 13 14 6 15 8 9 16 9 17 12 18 19 20 21 23 24 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 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 23 24 2.0666 3.0579 -0.9919 -2.4471 -0.1282 1.233 -0.4943 1.7303 0.8666 -3.2408 2.2644 -3.9163 -2.86 -2.5849 -0.5103 -1.1567 1.2408 -3.2737 1.3175 2.7003 2.9576 3.2185 -4.4748 -3.9234 1.4819 -0.9369 -0.5156 -0.3684 0.5611 0.4237 -1.7296 -0.7904 -1.867 0.1086 2.37 1.2627 -1.3313 0.3063 1.5101 -2.5758 -2.8182 -0.5407 2.8354 1.8386 3.1548 -1.8416 1.5427 1.9441 0.5333 -0.4101 0.4023 0.6927 0.6039 0.3316 -0.0715 -0.1421 -0.3438 -0.496 -0.5652 -0.5351 1.0209 1.5481 0.9727 -0.2342 -0.7126 -1.3677 -0.8569 -1.4172 -0.2508 -0.729 -1.4215 0.3084 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000CF200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.5333 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10149128 76 18337389443461656621 10608611 8 18334857225544458337 11206711 2 18196667197755345276 12932764 1 17822010895982825227 13380535 21 18124049067588474250 13380536 305 18410294692102672318 13922767 16 18411693262403359352 14325111 11 18411698824639208651 14415576 193 18411135818914762949 14648413 74 18334581264783380107 14897335 6 18199180861978184152 14911166 2 18341620274069223390 14993402 34 18271250426248514014 15219456 202 18335425694382960795 15279308 100 18408609183779575958 16945 1 18341061713329765850 18186145 218 18343310262095515161 20201158 50 18339642222633464815 20233049 118 18115027390209799772 20606313 2 18339077069208690583 20653085 51 18407761439235382521 21040471 1 18055073417765351322 21130352 189 18335420140768837252 21524375 3 18265891556465708673 21947302 44 18335697230768457553 23402655 69 18198613334143792805 23559900 14 17699588123842943452 25 1 18336548192712757975 2748010 2 18198071467509626530 3060560 45 18199461082814265687 3071541 158 18336553733125559524 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.22 5.24 2.13 0.81 3.94 0.52 -0.02 2.23 1.08 -1.36 0.38 0.13 0.07 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 481.034 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 136.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 6 2 8 5 9 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 19 1 -0.36 10 -0.29 11 0.28 12 -0.3 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.53 22 0.45 23 0.15 24 0.15 3 -0.14 4 0.28 5 -0.15 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 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 1 acceptor 1 12 hydrophobe 1 2 donor 6 3 5 6 7 8 9 rings 12 0 0 0 0 0 0 0 1 3