38503 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 9 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 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 10 5 6 10 8 10 11 12 23 7 9 8 13 15 14 24 25 26 27 28 29 30 16 31 16 17 18 19 32 33 34 35 20 36 21 37 22 38 22 39 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 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 34 35 36 37 38 39 6.1065 -1.6828 -2.1858 0.0697 -3.6242 -1.7137 -0.3356 0.5368 -2.5804 -1.2849 -4.0265 -3.9767 0.1698 -2.0767 2.0056 -0.7038 -3.012 2.7043 2.6779 4.0926 4.0662 4.7737 -4.2343 -3.6591 -5.1196 -3.6723 -3.6646 -3.6065 -5.0656 -3.5849 1.2362 -0.2982 -3.8033 -3.4691 -2.4967 2.1829 2.1356 4.6435 4.5967 0.0288 -3.142 -0.8945 -1.719 -1.1478 0.4491 0.6794 -0.5115 1.5532 -1.9752 -1.9061 -1.9321 1.9856 2.8553 -0.369 3.0709 4.0172 -0.2831 -0.3223 -0.1484 -0.1877 -0.1009 -0.251 1.4764 -1.9552 -2.9394 -1.3955 -1.4205 -2.0156 -2.9524 2.1863 4.0788 3.8642 4.149 4.9463 -0.3192 -0.3891 -0.0806 -0.1503 -0.0422 0.0678 -0.009 0.0485 -0.0387 -0.0125 0.0175 0.0273 -0.0314 0.0393 1.2193 -1.296 0.0563 -0.0079 0.0091 0.04 -0.028 1.2081 -1.2074 1.1907 -1.2249 -0.0257 -0.0607 -0.0588 1.2887 1.2526 2.1188 -2.1916 -1.3915 -1.3084 0.0922 0.0657 -0.7697 0.9579 -0.2942 2.1608 -2.1467 2.1241 -2.1718 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000966700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 77.6507 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.606 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18122627150863236587 10319926 262 18268972247441724418 10411042 1 18194402414677978363 104564 63 18410013213194848303 10493431 412 18196943158458947161 10498660 4 18338233761170840428 11315181 36 17894912949785155950 11833330 49 18335982055519329505 12107183 9 17829881037385633554 12173636 292 18266457603085535756 12236239 1 17676203594103720650 12390115 104 18127704737503092433 12403259 415 17918270948993705768 12553582 1 18337955704909060491 12788726 201 18262532479960713968 13140716 1 18120941860840342563 13583140 156 17844787249672646882 138480 1 16104730619798713777 13965767 371 17535750694349845332 14420673 8 17760638175993738282 14790565 3 18337969955921940865 15806764 133 17847063277170183968 15961568 22 18123179367483349728 16087824 20 18339640033350722189 16752209 62 18336255786675156891 16945 1 18410855503357844875 17357779 13 18200859773342173645 1813 80 18199482115369126295 18222031 100 18198615717349670319 18927931 339 18412548704088558326 19141452 34 17774726467165970167 200 152 15936403468440726042 20028762 73 17912936268689966119 20510252 161 18342178838670813152 20600515 1 18056497255079422751 21029758 11 18339633564105749919 21029758 27 18262524809286344851 21041028 32 18264218066078538161 22182313 1 18129394712739421839 2297311 6 18339654411977517382 2334 1 17689715681154397491 23366157 5 17539124369311106461 23402539 116 18342734143619767135 23419403 2 17345449627011820673 23557571 272 18272375269835825932 23558518 356 18115596932664344042 23559900 14 18056199077765935750 23845131 108 17693394243645676257 2748010 2 18267290097213820909 283562 15 18410853248731967323 3091708 16 9204214683593142201 335352 9 18410572933765607479 350125 39 17905331723652535386 352729 6 17979347565084734923 469060 322 18336848436628007265 5104073 3 18339075987494241186 68521 5 18410292523244343197 7097593 13 17537138269402392618 77492 1 17676209039963743088 7808743 9 18265616490187573088 81228 2 18412272730721905843 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 429.64 8.98 3.65 1.03 10.62 2.87 -0.02 -2.14 -0.15 -6.16 0.01 0.35 -0.36 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 939.551 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 234.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.19 10 0.84 13 -0.15 14 -0.14 15 0.09 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.19 24 0.15 3 -0.48 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 5 0.3 6 0.12 7 0.09 8 0.28 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 4 acceptor 1 4 donor 3 5 11 12 hydrophobe 6 15 18 19 20 21 22 rings 6 3 4 6 7 8 10 rings 6 6 7 9 13 14 16 rings 22 0 0 0 0 0 0 0 1 1