51596 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 22 22 22 15 21 22 10 13 14 7 15 38 6 7 9 23 8 10 24 11 25 12 26 27 13 28 29 30 31 12 32 33 34 35 36 37 39 40 41 16 17 18 19 42 20 43 21 44 21 45 46 47 48 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 5 6 9 7 23 2 1 6 5 10 8 24 2 1 7 4 5 11 25 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 1.0604 5.6424 -3.8705 -0.2023 -2.6556 -2.907 -1.4855 -3.1552 -2.4977 -4.0908 -1.743 -2.0197 -3.6943 -4.9792 0.9771 2.2138 3.4152 2.1211 4.5763 3.2821 4.5098 5.5026 -3.556 -2.0197 -1.4387 -4.0971 -3.2668 -2.4101 -1.5771 -5.0228 -4.1989 -0.8903 -2.6087 -1.1111 -2.2732 -3.5116 -4.6003 -0.1745 -4.7926 -5.0799 -5.934 3.4835 1.1912 5.5295 3.1603 5.143 6.5011 4.8799 2.4165 -1.3804 -2.1038 0.9189 0.5383 -0.0644 1.5446 1.0468 -0.5856 -1.0467 2.6407 2.0677 -1.5395 -3.0581 1.4175 0.6759 1.3532 -0.6668 0.6569 -1.3633 -0.7015 -2.7671 1.1053 -0.6294 2.0252 1.5622 0.6115 -0.158 -1.1527 -0.5045 -1.5006 3.3279 3.2378 1.5958 2.8833 -2.3468 -1.0116 0.1615 -3.8742 -3.518 -2.5872 2.4114 -1.2245 1.1781 -2.4179 -3.3356 -3.1473 -2.9225 1.5041 -0.5558 0.1527 0.2631 0.5092 -0.8872 0.4992 -1.917 1.5417 -0.8455 -0.5448 -1.9355 1.4977 0.1399 0.7945 0.4371 0.4194 0.1341 0.0836 -0.2018 -0.227 -0.862 0.7923 -1.2047 1.4849 -1.6895 -2.9172 2.5475 1.3541 -0.6347 -1.8388 -0.6005 -0.2304 -2.3288 -2.6225 2.2175 1.8235 -0.41 0.8468 -0.8494 0.4006 0.6533 0.1764 0.064 -0.4246 0.0023 -1.1017 -1.7495 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000C98C00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.0822 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 17846780706834284622 10968037 57 18342179990139175939 11796584 16 18192143803378126938 12422481 6 15625389987664861422 12549972 3 17773855554850868529 12623949 98 18056776526638048191 12633257 1 13830128403594719962 12916754 54 18411140250914843416 13103583 49 17559694973900450411 13402501 40 18410575132156373123 13544653 18 18412269470752226217 13675066 3 10519982686521020232 13941219 33 18272100348604695443 14123255 352 8502655900369584138 14251740 79 18187651245515751162 14848178 96 11314308377870672542 15475509 8 18113609119859256511 17357779 13 18188761881387976007 17780758 139 17274546416945398322 17870717 6 18040715853254005711 18927931 339 17773882991591863606 19377110 9 15769478912131687938 193927 3 18060425681750876758 20693207 138 18335410283766489917 20871999 31 17749382681127183005 21307412 95 18335693975795931119 21713013 43 18333728005258657036 221490 88 18413669102495494928 22393880 68 18114738227500247786 22620623 9 17967799566742289749 23379529 103 18337676420128423894 23557571 272 17968085477903603005 23559900 14 18335690646352010420 2838139 119 8645953034968154515 2871803 45 18260824925322918314 312425 83 16733830753517667998 314194 84 17846770832756782622 3268164 11 17167579379953881757 329604 57 18409732876542778838 44062 13 18335700477526389038 46194498 28 17896880048194596836 474 4 7925372713553018705 484985 159 18270967834685665075 4921388 177 18040715827394726029 5104073 3 18059855022447230202 5486654 36 18271816709043491641 56616090 13 8862407305127959171 58260988 647 17987214777762823071 59755656 520 18122343480853198077 633830 44 13768490778643579848 6431902 208 18201718389272045718 6669772 16 17766004179258039220 7288768 16 10447661201144852047 7970288 3 18201440306634053870 9709674 26 18408036316789145360 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.05 11.84 3.13 1.46 10.42 0.84 0.21 10.35 2.34 -1.44 0.32 -1.29 -0.44 2.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 903.886 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 6 1 9 4 8 2 3 7 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 21 1 -0.57 10 0.27 13 0.27 14 0.27 15 0.54 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.28 3 -0.81 38 0.37 4 -0.73 42 0.15 43 0.15 44 0.15 45 0.15 7 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 6 16 17 18 19 20 21 rings 6 3 5 6 9 10 13 rings 6 5 6 7 8 11 12 rings 22 3 2 1 0 0 0 0 1 2