174260 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 16 8 8 8 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 5 5 5 6 6 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 15 16 16 16 2 3 4 7 28 6 7 10 11 12 13 9 10 15 11 16 17 18 14 19 14 20 21 22 23 24 25 26 27 1 2 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 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 2.4971 2.3493 3.8556 1.9543 0.0216 -0.7735 1.4207 -1.9973 -2.7791 -0.6059 -2.1725 -0.1459 2.0272 1.2454 -2.6268 -4.2703 -0.0541 -2.7885 -0.737 3.1055 1.7177 -3.269 -3.2186 -1.8783 -4.641 -4.7333 -4.6137 2.6187 -1.0607 -1.7451 -0.5592 -1.9762 0.2076 1.3781 0.3281 -1.1496 0.0014 -1.0488 1.2577 2.6345 1.5844 2.7354 -2.5045 -0.0829 -1.9798 2.1552 3.5477 1.7101 3.7135 -2.6236 -2.6618 -3.3036 -0.5828 0.9096 -0.6266 -1.1771 0.0794 -1.3947 0.1879 1.0661 0.0221 -0.0079 0.0408 0.014 -0.0156 0.0327 -0.0265 -0.0183 0.0301 0.0006 0.026 -0.0368 0.0038 -0.0496 -0.0415 0.0408 -0.0086 0.9047 -0.8815 0.0656 0.864 -0.0686 -0.9228 -2.1545 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002A8B400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.4604 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410291406452580499 11471102 20 18337385041294310101 11578080 2 17169804757661648948 11680986 33 18338796844241607865 116883 192 18270685264091438805 12553582 1 18337386050216239106 13140716 1 18338518642014100795 13380535 21 18192721257145891337 14115302 16 17749682826063160742 14178342 30 18124303076518443601 14252887 29 18272658917549225098 14648413 74 18265052616520205961 14790565 3 17764042263328700352 15001771 113 18411987965747758713 15375462 189 18186800249185306154 15442244 35 18411983576734144369 15536298 74 18270398407446833576 15848700 24 18271800181903782829 16945 1 18337671901816956065 17990270 104 18338797947699978234 193761 8 18266177429784329385 19591789 44 16972534542997337993 19868273 325 18337958878615143980 20510252 161 18055631720242574072 20645477 70 18268424823289065135 20871998 184 18128810842105575652 20871998 22 18270404884431342422 21029758 11 18341603785832315469 21267235 1 18410019822748869634 21296965 67 18339078190147837849 21501502 16 18267304420713066015 221490 88 18191310591953665515 22721475 48 18411984641479799788 23184049 29 18410292527465535415 2334 1 18193839464465568051 23402539 116 18270103605144295159 23419403 2 17554280870833632329 23463225 33 18410573998173633021 23552423 10 18263081183491842133 23557571 272 18128822945872022398 23559900 14 18341325699368588640 2748010 2 18410289259058674757 335352 9 18410291385531658285 34934 24 18410283709908128802 352729 6 17472691425683968704 43471831 8 17832982024451648408 5902787 121 18335132120198846114 7364860 26 18270399524238726192 74978 22 18410293640183798939 81228 2 18195820561096391008 8809292 202 18261394485273297051 9709674 26 18193276510423388443 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 315.51 5.49 2.92 0.75 1.97 0.65 0.07 -2.13 0.04 -0.79 0 -0.29 -0.27 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 673.817 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 176.8 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 20 1 1.49 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 0.14 17 0.15 18 0.15 19 0.15 2 -0.68 20 0.15 21 0.15 28 0.5 3 -0.65 4 -0.65 7 -0.01 8 -0.14 9 -0.14 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 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 7 12 13 14 rings 6 5 6 8 9 10 11 rings 16 0 0 0 0 0 0 0 1 1