17374543 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 35 8 8 8 7 7 6 6 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 2 2 3 4 5 5 6 6 7 7 7 8 9 9 9 10 11 12 12 13 13 14 15 16 16 16 17 18 18 18 20 21 21 22 22 23 23 24 20 8 15 11 19 6 17 19 34 8 10 11 12 10 14 16 25 13 14 26 15 17 27 28 29 30 31 32 19 20 21 22 23 33 24 35 24 36 37 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 5 -1 6 17 13 32 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 37 4.8272 -3.554 -1.6029 2.707 0.7677 2.0881 -3.661 -4.2692 -5.8315 -4.4402 -2.1887 -5.6603 -1.4669 -6.4403 -2.1819 -6.6719 -0.0085 4.4315 3.0008 5.3452 4.8507 6.6781 6.1838 7.0974 -3.9737 -6.1425 -7.5233 -1.7548 -6.8358 -6.1911 -7.6452 0.4003 4.1539 2.362 7.4048 6.5107 8.1354 2.1856 -2.2103 1.2644 1.704 -0.145 -0.4427 0.1484 -1.0693 1.1797 1.2771 0.2241 -1.1633 -1.0325 -0.0374 -2.1267 2.3797 -1.1471 0.154 0.5523 0.7764 -0.8793 0.3655 -1.2901 -0.6676 2.2289 -2.1067 -0.1206 -3.0941 2.9487 3.0325 2.094 -2.1469 -1.3719 -1.3885 0.8383 -2.0936 -0.9874 1.7739 0.5379 -0.3521 -0.6011 -0.0446 0.006 -0.0421 0.2686 -0.2598 -0.3074 -0.0857 0.3154 0.212 0.0508 0.4941 -0.5426 0.2155 -0.2372 -0.2902 0.6133 -1.0752 0.6258 -1.0627 -0.2123 -0.5483 0.5568 0.0914 0.7254 0.3779 -1.2792 -0.9557 0.4545 -1.7487 0.2545 1.2816 -1.7162 -0.2031 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01091D4F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.1366 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.71 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17168144533884928274 10319926 262 18261109720314526211 10411042 1 17974574903981488811 10638233 991 15647062577107955734 10835480 77 18272928358391855384 11315181 36 17989491827034976673 11524674 6 17846779615675558783 11719270 70 18202282477444749494 12166972 35 18335706069843522300 12236239 1 17313107470562483638 13402501 40 18413389830351691004 13533116 47 14979684243707429094 13878862 14 17417796371465501832 14251764 18 17894351103337617222 14294032 229 17460032881431568829 14556957 393 15913336801169531705 14856354 85 15864079788615805763 14933364 13 18411702092930070224 15183329 4 18410296869925365698 15348495 7 18271241746092916922 15419008 47 18342454833781879456 15778101 99 18336267856456242737 15799311 1 14634870859684643498 17844677 252 18060146444283556080 19489759 90 18333450958704406291 20157964 124 17561365089397861044 20281389 69 18409449202073450633 21033648 29 18200579415473704648 21267235 1 18187936114028217811 21279426 13 18342174462247279673 21859007 373 18337945710493795732 220451 1 15068623803222431034 23198884 109 17560803217317798307 23522609 53 16733568047173176660 23559900 14 18412823611880684824 2838139 119 18272928319731562973 3004659 81 18040720285940038140 335352 9 18334296465929419517 3383291 50 18114747156911967035 3545911 37 18408323276428452526 4073 2 18113904918183173482 5104073 3 17677333955906837696 5385378 56 18041841688367444387 542803 24 16443347580708115278 559249 180 18333450945772064047 59755656 215 18408888404231259246 59755656 520 16443067214012510683 9995097 60 18341896303175115102 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.28 21.47 2.14 0.98 5.93 0.46 0.15 3.91 -1.07 -1.15 0.34 1.07 0.23 2.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1017.84 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 12 6 9 3 10 8 14 4 11 7 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.11 10 -0.15 11 0.47 12 -0.15 13 0.03 14 -0.15 15 -0.07 16 0.14 17 0.38 18 0.09 19 0.54 2 -0.16 20 0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.06 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.51 6 -0.37 7 0.09 8 0.08 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 18 20 21 22 23 24 rings 6 2 7 8 11 13 15 rings 6 7 8 9 10 12 14 rings 24 0 0 0 1 1 0 0 1 2