52659207 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 16 8 8 8 8 7 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 5 6 6 6 7 7 8 8 9 10 10 12 12 13 13 14 14 14 15 16 18 18 18 9 16 7 15 17 18 11 17 9 11 19 8 11 12 14 10 13 17 15 20 16 21 22 23 24 25 26 27 28 29 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 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 -1.1019 2.2041 -4.0831 1.6429 -1.8829 0.0715 2.5042 3.8669 -1.1388 -2.4266 1.3734 4.441 -3.3956 4.5917 3.3881 -2.8117 -2.7304 -4.5127 0.0183 5.49 -4.4696 4.3457 4.3349 5.6757 3.3176 -3.3074 -5.6056 -4.1431 -4.1629 -2.5668 1.5138 1.2794 -1.9724 1.956 -0.2157 0.1883 0.0015 -0.8548 -0.3655 -0.7765 1.2951 -1.41 -1.2827 2.1804 -2.6576 1.0425 2.645 0.8005 1.555 -1.2731 -1.8791 -1.862 -1.1274 3.2582 -3.6181 2.6586 3.1523 3.1528 0.0157 0.0176 -0.0159 -0.0197 0.0081 0.0289 0.0047 -0.0114 0.0158 0.0025 0.0112 -0.0078 -0.0078 -0.028 0.01 -0.0021 -0.0009 -0.021 0.0396 -0.0169 -0.019 0.8565 -0.9208 -0.0331 0.0188 -0.0076 -0.033 -0.9169 0.8826 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0323840700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.2738 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18410855477345448045 10608611 8 18411981398964094642 10616163 171 18339364183525167486 10646746 165 18410856594474359692 11405975 8 18408601453091819810 12107183 9 18191296075370283466 12173636 292 18339357564980603623 12390115 104 18270982171376234881 12403260 363 18337380660390868214 12500047 106 18411696578112875873 12633257 1 18262790766493415568 12769317 202 17978495448275046293 138480 1 17185594612109077027 14123255 52 18337389323503304629 14790565 3 18197505021954649161 15196674 1 18410855477614200448 15442244 35 18409445882596526114 1741750 31 18341896264425132659 17492 89 18337954597034780242 17834072 32 18411420566471897729 18186145 218 18113611292411276326 20510252 161 18341335607873757115 20645477 56 18336552629445506455 20645477 70 17059793164831272854 21065198 57 18410856581489237398 21267235 1 18337680813879876698 21524375 3 18189338961741655123 21652331 79 18266461086298607739 221490 88 18338525235137358258 22182937 141 18413114948455767529 2306618 200 18202012061575796315 23227448 37 18411981360467729317 23402539 116 18342449344216686263 23402655 69 18410856577431738036 23557571 272 18271818967827056325 23558518 356 18188495782025530635 23559900 14 18272088237129619462 245318 6 16305149105626622244 335352 9 18338797793577028126 3545911 37 18411984637121535477 4028521 119 18261945340783312239 4214541 1 18410574002727004674 474 4 18196934375313513121 5104073 3 18409447003276860722 559249 180 18338513045899086826 58051976 100 18408886209244449662 633830 44 17530688723261699906 7097593 13 17970327244858379754 77779 3 18410294752543418326 7832392 63 18409164402997729004 9709674 26 18413113883056458390 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 345.82 9.59 3.14 0.6 3.68 0.16 0 4.08 -0.08 -2.68 -0.01 0 -0.03 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 726.851 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 196.9 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 32 58 64 69 25 63 85 3 76 37 54 2 30 39 84 48 20 68 62 36 9 19 74 73 40 67 11 10 88 60 7 79 8 81 34 65 47 12 49 82 18 87 46 77 38 13 26 41 29 21 43 15 59 75 50 78 55 6 27 14 80 71 23 52 35 33 5 83 44 24 66 28 16 31 61 57 56 4 53 45 22 51 42 86 70 17 72 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.09 11 0.71 12 -0.15 13 -0.15 14 0.18 15 -0.01 16 -0.11 17 0.81 18 0.28 19 0.37 2 -0.28 20 0.15 21 0.15 25 0.15 26 0.15 3 -0.43 4 -0.57 5 -0.57 6 -0.49 7 0.05 8 -0.18 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 9 10 13 16 rings 5 2 7 8 12 15 rings 18 0 0 0 0 0 0 0 1 4