66633095 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 35 8 8 7 7 7 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 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 10 11 11 13 14 14 15 17 17 17 18 18 18 19 19 19 12 15 18 16 19 6 9 17 10 13 12 8 9 12 10 11 13 14 15 20 21 16 22 16 23 24 25 26 27 28 29 30 31 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 2 1 1 1 1 1 2 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 29 30 31 1.7895 -3.1652 -3.9134 3.6252 0.6473 3.6078 1.4827 0.0989 2.3846 -0.263 -0.8747 2.3047 1.975 -1.6219 -2.2234 -2.5963 4.8955 -3.6046 -4.549 -0.6245 2.6531 -1.9396 4.9825 5.7072 4.9236 -4.3581 -2.7687 -4.0576 -5.5937 -4.0686 -4.5208 -3.2631 -1.6843 0.9739 0.1653 2.32 -1.1696 -0.3148 -0.0264 0.7349 1.3307 -1.0408 -1.4588 2.0474 1.6258 -0.7059 0.6264 0.8507 -2.2871 1.2755 -2.085 2.8861 2.6613 1.4904 0.1186 1.4474 -3.0408 -2.779 -1.5397 1.5268 2.1351 0.4093 0.3656 0.1566 -0.1381 0.0123 -0.2455 0.1565 0.0464 0.0036 -0.0596 -0.1461 0.1051 0.1769 -0.2051 -0.1895 0.0574 -0.0898 -0.0496 -1.0594 1.1022 0.2216 -0.2898 -0.3049 0.8321 -0.0615 -0.9647 -0.8152 -1.567 -1.7184 0.8997 1.5803 1.7708 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F8BD8700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.9845 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.724 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410005559299597155 10616163 171 18412826914805864183 10967382 1 18337108943363420354 11132069 177 18408598149982446008 11471102 20 18408601431347990204 11578080 2 17488162963600371529 11806522 49 18338230595679404726 12251169 10 18412268311485706505 12553582 1 18264764351042249914 12839892 36 18265592356956092058 13140716 1 18338802324409166977 13583140 156 14261058857665555031 13675066 3 17895483531357593545 13760787 19 18413673508446086470 14178342 30 18340752814986682155 14787075 74 17556569173853583784 14790565 3 18264499549561488988 15196674 1 18410292527818859318 15375462 189 18114461171511881816 15442244 35 18267021652661068497 15536298 74 18341895212153084568 16945 1 18337102371921123653 19141452 34 18341614789559204669 19591789 44 18337954614250838574 200 152 18200304545919383063 20645477 70 18263919947570928967 20739085 24 17762366637851497993 21267235 1 18338243768154450735 21421861 104 17970344806979269858 21501502 16 18338801225134688445 221490 88 18191309479483048851 2255824 54 18261115226747591900 23184049 59 18266751186112941897 2334 1 18265334099780733525 23402539 116 18411693310133406702 23463225 33 18409449146122636228 23557571 272 17917717945319508407 23559900 14 18339354155314393602 25147074 1 18267878353193606725 2748010 2 17183633632888557154 2871803 45 18337382846186454214 3312278 4 18412265038351167000 335352 9 18338235942639284478 34934 24 18409725127978593513 350125 39 18339646749892848865 352729 6 17111568346406479252 5104073 3 18410853278659368234 69090 78 18411698747530289781 7364860 26 18267303140976718890 7832392 63 18411699859615615633 8809292 202 18259708895198135355 9709674 26 18409172125170092370 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 370.27 7.95 2.96 0.76 1.11 1.73 0.02 -0.44 0.53 -0.31 -0.08 0.5 0.11 -1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 802.764 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.06 10 0.31 11 -0.15 12 0.35 13 0.16 14 -0.15 15 0.08 16 0.08 17 0.26 18 0.28 19 0.28 2 -0.36 20 0.15 21 0.15 22 0.15 3 -0.36 4 0.31 5 -0.62 6 -0.71 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 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 4 6 7 9 12 rings 6 5 7 8 9 10 13 rings 6 8 10 11 14 15 16 rings 19 0 0 0 0 0 0 0 1 1