2329 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 44 45 46 47 48 49 50 8 8 8 8 8 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 11 14 19 49 30 50 30 8 14 34 11 15 37 9 11 31 10 32 33 12 13 16 35 17 36 18 20 21 19 38 19 39 22 23 24 40 25 41 27 42 28 43 26 44 26 45 30 29 46 29 47 48 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 8 6 9 11 31 3 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 44 45 46 47 48 49 50 -0.2567 3.3134 0.975 -6.8784 -7.8569 2.0097 -1.5555 0.8503 0.9287 0.941 -0.3723 -0.2599 2.1527 3.1599 -2.8793 -0.2487 2.1641 4.2756 0.9634 -3.938 -3.0896 5.5697 3.9818 -5.2435 -4.3951 -5.4721 6.6173 5.0294 6.3472 -6.8332 0.797 1.8301 0.0911 1.9843 -1.2105 3.0942 -1.4791 -1.1907 3.1115 -3.7708 -2.3109 5.7973 2.9702 -6.0689 -4.5291 7.6434 4.8193 7.1627 0.0587 -7.8003 -0.7853 -1.8517 5.1603 -0.9941 -0.9071 -0.7884 -0.6651 -0.588 0.7683 1.9428 -0.6736 2.519 2.4246 -1.4129 -0.7297 3.6049 3.5105 -1.5185 4.1007 -0.7087 -0.8115 -1.5843 -1.5478 -0.7716 -0.8741 -0.8541 -1.6836 -1.6473 -1.7152 -0.9185 -1.3953 0.8054 0.8837 -0.378 2.155 1.9755 -0.61 4.0576 3.8925 -0.6439 -0.8271 -1.5558 -1.5334 -0.7544 -0.9363 -1.7356 -1.6801 -1.7942 5.4415 -1.0365 -0.8008 2.0943 -1.4968 -2.1786 -0.1289 0.498 1.1501 1.3332 2.044 1.0969 0.4169 0.7132 0.6275 0.9574 0.6556 -0.1622 -0.2479 -0.0179 -0.6429 1.5487 -0.7112 0.4552 -1.3654 1.0615 -1.1983 -0.3119 -0.4604 -2.281 -1.8284 -0.8201 2.073 2.671 2.7439 -0.4295 1.0902 0.9302 2.1632 -0.4596 -0.6184 2.6202 -1.4592 1.5166 -1.7574 1.7686 -2.2747 -0.1084 -3.3461 -2.5413 -1.6623 -2.5112 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000091900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.4136 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17833554874437095098 10815517 723 18198353849178670153 11297750 10 16956230314624015290 11331351 85 17916318159865207665 11386260 185 18336814395260934293 11421498 54 18188772726312943274 11720765 8 18337115673709919572 12166972 35 17989485234392111315 12373685 5 10663820733891007201 12717326 69 13829842573901155517 12788726 201 18115591427043460242 13009979 54 18059869367358527977 13540713 4 17898581031733325635 13617811 41 18410015403702711166 13726171 33 14346341335272544847 13757389 114 17837509461264322904 13911987 19 18041577874750182186 14068700 675 18131354081030298353 14117953 113 18130499757292292991 14556957 393 18043839536119431548 146900 427 11314302854336722015 15198563 99 18264498282561721284 15439362 3 18193838373518137712 16728300 4 13182191587715620054 16994733 274 14634874162493479214 1813 80 18343586213813023922 18222031 100 18272366460188352963 19438510 23 12324248268955991640 21049683 118 11242544413508718916 21365058 113 18335990821800743333 21641784 216 18190193299677924132 22956985 138 11094796331815010084 23536364 44 18260825943172392189 23559900 14 18269548498471394387 23576562 1 18336545044670912575 24771750 20 17900562360033509830 249057 3 18343861126760506751 255183 451 18341336699011916399 3388396 114 17972351553862134284 340366 18 18272646904578751359 4066623 53 18114177536557713404 465052 167 14045742612849269162 469060 322 18194984971309522130 5081480 168 18335410288325097805 5219985 9 18342176635695585538 5969126 39 18340488855535262212 6691757 9 9726770693360816686 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.08 16.46 4.37 1.9 15.85 9.01 0.18 -17.97 7.69 -4.24 1.79 -0.56 -0.51 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1254.841 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 35 16 13 15 20 28 30 38 12 29 22 23 25 17 5 34 31 26 3 4 32 7 1 36 33 37 9 27 21 24 14 6 10 18 8 19 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.57 10 -0.14 11 0.57 12 -0.15 13 -0.15 14 0.54 15 0.12 16 -0.15 17 -0.15 18 0.09 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 0.63 34 0.37 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.57 50 0.5 6 -0.73 7 -0.55 8 0.36 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 4 5 30 anion 6 10 12 13 16 17 19 rings 6 15 20 21 24 25 26 rings 6 18 22 23 27 28 29 rings 30 1 0 1 0 0 0 0 1 12