788035 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 8 8 8 7 7 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 2 2 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 22 22 22 17 22 18 33 18 5 9 10 6 7 8 9 18 11 12 23 13 14 15 24 16 25 19 26 20 27 17 28 17 29 21 30 21 31 32 34 35 36 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 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 25 26 27 28 29 30 31 32 33 34 35 36 5.5265 -0.3617 1.6908 -1.8957 -0.7903 0.2026 -0.2729 1.571 -1.6404 -3.1588 2.2722 2.1993 -4.2897 -3.2738 3.6014 3.5285 4.2296 0.4498 -5.5544 -4.5387 -5.679 6.1837 -2.4007 1.7962 1.667 -4.2612 -2.412 4.0866 4.0125 -6.443 -4.6362 -6.6638 0.1579 7.2058 6.2607 5.7114 1.3986 -3.9428 -2.9717 -0.143 0.6184 -0.2788 -1.6051 0.1523 -1.4821 0.4445 0.4133 0.3102 -0.3601 1.8283 0.832 0.7289 0.9896 -2.8414 0.2279 2.4163 1.6161 1.6484 -2.2478 0.2945 0.1106 -1.4427 2.4876 1.0169 0.85 -0.3943 3.4972 2.0739 -4.7748 1.9646 0.7384 2.4715 0.287 -0.1147 -0.0119 -0.0064 0.0606 0.054 -0.0171 0.1139 -0.0547 -0.0225 -1.0633 1.3492 -0.0929 0.0323 -1.0053 1.4073 0.2301 -0.0453 -0.1086 0.0165 -0.0538 -0.9545 -0.1105 -2.034 2.2763 -0.1377 0.0879 -1.9575 2.3725 -0.1634 0.0592 -0.0661 -0.1323 -0.7213 -1.5592 -1.5014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C064300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.0585 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.656 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18341894044038525001 10670039 82 18337679615848031484 12236239 1 17822006540780550272 12293681 160 17917715686129723304 12390115 104 18343030994790231609 12500047 106 18270118041204577446 12596602 18 17240481420560744041 12633257 1 15502662636647272752 12730499 353 18340495478301174747 12788726 201 17538018239118225954 12895836 83 18336829805250118264 12895837 130 17826525645741565404 14341114 328 17385720305151132713 14790565 3 18409452513367395244 15188451 53 13407089132351453097 15927050 60 18412261757498358710 15961568 22 17967253061781315133 1601671 61 18334012787239210508 16087824 20 18340764941278277759 167882 2 18338239250223713454 17539 30 17840018873020970870 17980427 23 17603873346777672991 18785283 64 18190174586205196066 19784866 170 18335702724184765857 200 152 12967137124616743668 20554085 129 17988907978103158786 20645477 56 18411983602108400100 20681677 155 18263080071670299664 21033648 29 18271236226875890776 212916 134 18341879819000644248 221357 26 16773798078032779657 22149856 69 18192174650408260457 22182313 1 18194428712446467543 23366157 5 18044095640265784219 23402539 116 18271520991744483932 23559900 14 17908695143113544211 23598288 3 17754189878886474126 25147074 1 18337933654257124283 2916195 48 18130218354407444656 293599 30 18410576205908317872 314173 85 7997695328273678561 3411729 13 18262234426558388930 3472631 163 18262806293159510892 350125 39 18265895748680869502 3759504 43 18336264642929473658 469060 322 18266197165781567097 474 4 18260269616543382779 5104073 3 18192437377546645529 5385378 56 18339648828087327691 59755656 215 18340209583708223070 59755656 520 18410851088020610838 633830 44 17988350546697688309 6442390 28 18411979169733708311 67856867 119 18266171730574016619 7364860 26 18125999369472784427 7495541 125 10087628325936556481 77188 2 17329428346277546055 7808743 9 18265331884015874512 8863177 126 11598851022436092701 9981440 41 18334861619290936019 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 425.18 12.55 2.98 0.94 0.4 3.33 0.12 -11.3 -1.2 0.42 -0.2 -1.12 -0.24 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 937.602 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 10 3 6 2 7 9 5 8 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.36 10 -0.02 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.81 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.5 4 0.59 5 -0.71 6 0.23 7 -0.09 8 0.05 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 2 3 18 anion 5 4 5 6 7 9 rings 6 10 13 14 19 20 21 rings 6 8 11 12 15 16 17 rings 22 0 0 0 0 0 0 0 1 1