6517 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 14 8 8 8 8 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 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 4 5 6 7 8 9 10 14 15 11 16 17 12 18 19 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 29 30 31 32 33 0.0005 1.0558 -0.8617 -1.0542 0.8618 2.0551 -1.6792 -2.0517 1.6744 2.869 -2.3439 -2.8654 2.3393 1.5936 2.7204 -1.0729 -2.4528 -1.5887 -2.7175 1.0646 2.448 3.6499 3.3382 2.2271 -2.9826 -2.9531 -1.5925 -3.645 -3.3362 -2.223 2.9745 2.9523 1.5881 -0.0009 -0.863 -1.0557 0.8609 1.0541 -1.6752 -2.0511 1.6758 2.0537 -2.3411 -2.8652 2.3407 2.8671 -2.4482 -1.0648 -2.717 -1.586 2.4495 1.0678 2.7193 1.5926 -2.976 -1.5905 -2.9547 -3.6432 -2.2227 -3.338 2.9777 1.5894 2.9519 3.6482 2.2248 3.3359 0.0003 0.9725 -0.9722 0.9732 -0.9725 0.3722 -0.3728 0.374 -0.3736 1.4611 -1.4624 1.4637 -1.4635 -0.2547 -0.2509 0.2537 0.2505 -0.2509 -0.2509 0.2497 0.2529 1.0331 2.1057 2.1019 -1.035 -2.1066 -2.1034 1.0365 2.1064 2.1064 -1.0365 -2.1046 -2.1077 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000197500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.1299 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17834119645445411841 10756046 70 18336552590400553725 12423570 1 13105548097785998852 13380536 167 18411419539832068259 13380536 261 18124595533378051758 13380536 55 18336277841316527445 14943834 7 18410575114727849984 14993402 34 18194402178000524973 187816 3 17545887491209011628 20511035 2 18191046545959503977 20711985 344 17845102942210381063 20871998 184 17326605904571281892 21524375 3 18050041953551601257 22112679 90 18335696079870605742 228727 97 17979361089757408541 23402539 116 17764884880066427964 23419403 2 16031457408160641419 23526113 38 16828407844213612388 23558518 356 18048902954347479364 2748010 2 16609415282762449084 3060560 45 17981352009384911685 4369600 1 17549257485620858603 68419 9 18341898531835555389 6992083 37 18194390109137349778 81228 2 18051099580579081619 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 262.27 4.1 4.1 1.56 0 0.01 0 -0.01 0.62 0 -0.62 0 0 -3.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 467.557 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 171 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 27 31 2 4 26 20 3 30 21 36 6 35 19 23 25 22 5 24 29 28 34 32 33 10 13 14 15 9 16 17 18 7 11 12 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 1.19 2 -0.58 3 -0.58 4 -0.58 5 -0.58 6 0.28 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 0 13 0 0 0 0 0 0 0 1 1