221221 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 16 8 8 7 7 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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 2 3 4 12 6 9 20 35 36 7 21 22 8 23 24 10 25 26 10 11 13 14 27 16 17 15 28 15 29 30 18 31 19 32 20 33 20 34 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 0.1531 0.3452 -0.3111 -0.8535 5.2535 -1.6538 -2.9957 -3.7896 -1.5498 -2.956 -0.8136 1.6669 -3.5999 -1.4682 -2.8596 2.2463 2.2515 3.4429 3.448 4.0436 -1.1168 -1.7965 -2.8385 -3.5702 -4.6494 -4.1767 0.2659 -4.6856 -0.8919 -3.3687 1.8008 1.7987 3.8976 3.9066 5.6893 5.6854 1.3553 2.7885 0.6856 0.9018 -1.2004 2.004 2.1162 0.824 -0.3604 -0.4059 -1.5368 0.5963 -1.6375 -2.7527 -2.8031 -0.3616 0.9709 -0.9612 0.3715 -0.5946 2.9563 1.7725 2.3172 2.9564 0.8443 0.7659 -1.5553 -1.6946 -3.6632 -3.7513 -0.6619 1.7231 -1.7123 0.6659 -0.9357 -1.9015 -0.8669 -0.8393 -2.0619 0.4499 0.809 1.0609 0.3541 0.5221 0.272 0.2655 0.0794 -0.3695 0.0759 -0.1166 -0.1196 -1.1859 0.8294 -0.7926 1.2227 0.4116 1.0385 2.1244 -0.7133 0.7595 -0.158 1.5471 0.1312 0.0836 -0.2531 -0.2653 -2.1289 1.4689 -1.4335 2.1632 1.6824 0.2218 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003602500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 67.89 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.561 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18334016116281840203 10366900 7 17704070707308201904 11132069 177 18339648827965871669 11370993 70 18201435826945656058 12346177 29 18411694392143353511 12500047 106 18340486651526228785 12553582 1 17693668412545145663 12633257 1 18130796637457007320 13140716 1 18267877257866001339 13544592 145 18057335985030457734 13583140 156 17346307215810602778 14081887 123 18272930509769134634 14178342 30 18411987931430153243 14223421 5 18200029702055919560 15042514 8 18410862092344079491 15442244 35 18336549420651379060 16752209 62 18408317787781988747 16945 1 18409455816671057557 17492 89 18191870247577902795 17780758 139 18268412578500672514 17804303 29 18342463646579075032 1813 80 17313392184440544342 19049666 15 17773611420329799710 20281475 54 18334575750609750958 20361792 2 17240482537209522996 20600515 1 18340774749701745436 21421861 104 17903653108799467555 21452121 199 17979347891597136459 21650355 55 18412824672669327417 21731516 1 17749388195675150652 22112679 90 18114192938088487428 23184049 29 18267871777160482191 23402539 116 18201430373054420149 23419403 2 17546120501785394477 23557571 272 17631190704490194279 23559900 14 18201734937548551964 23598291 2 17967822685838996724 23728640 28 18411141329299996075 2748010 2 18050026401996404559 465052 167 17605302682055942097 5104073 3 18343303699359205082 58807428 26 18196669401616809451 602551 16 18411138005221856610 6992083 37 18261967279502809093 81228 2 18339653329429221267 9709674 26 18131355202206815790 9862522 239 17824537470693175045 9981440 41 17036136346951555209 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 393.74 7.7 2.83 1.19 5.92 0.46 0.32 2.76 -2.2 -2.61 0.07 0.66 -0.35 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 840.324 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 218.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 10 9 3 15 14 17 18 13 2 11 12 4 6 5 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.45 10 -0.14 11 -0.15 12 -0.01 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.1 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 4 -0.69 5 -0.9 6 0.36 8 0.14 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 6 12 16 17 18 19 20 rings 6 4 6 7 8 9 10 rings 6 9 10 11 13 14 15 rings 20 0 0 0 0 0 0 0 1 1