9415121 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 37 38 39 40 41 42 43 16 8 8 8 8 8 8 7 7 7 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 1 6 -1 10 1 1 1 1 1 4 4 5 6 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 23 24 24 25 25 2 3 8 16 23 26 22 10 10 11 12 21 22 41 26 13 27 28 14 29 30 15 31 32 15 33 34 35 36 17 18 19 37 20 38 21 39 21 40 23 24 25 42 26 43 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 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 37 38 39 40 41 42 43 -4.1923 -4.4542 -4.6083 4.2112 1.9947 7.3951 5.4716 -4.7828 1.6345 6.1571 -4.7109 -4.3001 -5.5674 -5.1497 -5.1462 -2.4581 -1.8639 -1.7201 -0.4934 -0.3496 0.2638 2.4305 3.851 4.8583 5.9876 5.5417 -5.0922 -3.6755 -3.2556 -4.3832 -6.6213 -5.4884 -4.7749 -6.1816 -4.1418 -5.8244 -2.437 -2.1772 -0.1001 0.2283 2.114 4.8224 6.9985 -0.7834 -0.1979 -2.1345 0.2536 -2.1003 1.6623 2.1794 0.2694 -0.3841 1.4509 -0.263 1.6792 0.5987 2.5686 2.0644 -0.6644 -1.5476 0.3103 -1.4535 0.4044 -0.4775 -1.1743 -0.7897 -1.3289 -0.5456 0.4035 -1.2882 -0.2616 1.7493 2.0449 0.5138 0.2331 3.5977 2.5882 2.1763 2.6722 -2.3118 1.0076 -2.1733 1.17 0.3573 -2.1711 -0.6638 -1.2642 -2.5609 -0.9568 -0.071 1.2994 -0.3712 -1.304 -0.0472 -0.2354 -0.5284 1.3455 -0.1352 2.2675 0.7663 2.2067 -0.9574 -0.0711 -1.6086 0.1711 -1.3667 -0.4769 0.6186 0.6823 1.3881 1.0499 0.1597 1.3819 1.7013 0.1846 -1.1637 1.974 3.2973 0.7332 0.3936 2.633 2.8157 0.4452 -2.304 0.8737 -1.8783 -0.7423 2.0638 1.4141 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 008FA9D100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.6421 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.933 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18411145723351824009 10429389 16 14260810342568970232 105312 117 16128650830426555869 10638233 991 18341891943735953696 10763959 59 15626223528968510432 10906281 52 18411146844159128238 10912923 1 18410000040272117434 11273773 118 17417823832858098851 11578080 2 16773530867253628669 12236239 1 18413384341852913598 12390115 104 17561366158586443231 12596602 18 18040722437365102641 12670543 26 13326856612760914194 12730499 353 17458062652180548338 13782708 43 12612755722428182592 14211702 104 12252180745260053544 14341114 328 18411979139594999690 14347329 18 16271643374038472011 146900 427 18040432192370913696 14849402 71 18262525925983987140 14856354 85 18201718504866735511 15183329 4 18130784577278737608 1577012 14 18342174467079901256 16120349 189 17915182309305363625 17349148 13 8862656945079032590 17844677 252 17060043900009607763 17980427 23 18412829092496526781 18927931 339 13334744501242733571 19377110 9 18187090571820792757 19958102 18 11887666256404380904 20281389 69 17703505515202478347 20567600 75 14692572134741178252 21279426 13 14045747023558603486 21315764 119 17418106416695988884 21623969 137 17240485810195999160 21859007 373 15194998281364698986 22393880 68 14261337042997958359 2303208 19 16370725877360673426 23081809 10 18272923921653474638 23522609 53 18338531801994881668 23569914 152 13035285765576298712 2838139 119 16630239182916108601 312425 54 14129326352493939000 397830 11 14996293564787289908 4073 2 15791725261501860130 484985 159 7997388557011194221 5085150 59 12973600058608250617 5104073 3 16951115176157031648 531348 171 10879723052727953179 5364581 5 15864361276144966653 542803 24 18272926137798453766 7062679 6 18131634456685317577 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.76 18.37 2.19 1.92 19.69 0.89 0 10.03 2.37 -2.22 0.17 -1.28 0.17 -3.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1033.999 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 31 14 22 3 25 35 32 29 7 34 16 27 30 20 26 23 37 11 18 9 5 12 36 15 24 13 33 6 10 21 28 8 4 2 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 1.45 10 0.96 11 0.36 12 0.36 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.12 22 0.71 23 0.05 24 -0.15 25 -0.15 26 0.22 3 -0.65 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.85 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 5 4 23 24 25 26 rings 6 16 17 18 19 20 21 rings 6 8 11 12 13 14 15 rings 26 0 0 0 0 0 0 0 1 2