597666 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 51 52 53 54 55 56 57 58 16 9 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 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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 3 4 13 20 31 7 8 11 9 10 12 9 32 33 10 34 35 36 37 38 39 14 15 40 13 41 42 43 44 16 18 17 19 21 45 22 46 23 47 24 48 27 28 25 49 26 50 25 51 26 52 53 54 29 55 30 56 31 57 31 58 2 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 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 4.4313 8.4723 4.3441 4.7363 -2.1975 0.5172 -1.0766 -1.9038 0.2236 -0.6042 -3.4364 1.7553 2.9272 -3.6845 -4.6368 -3.187 -5.682 -4.3992 -4.6449 5.6471 -3.4141 -6.7827 -4.6264 -5.7456 -4.1337 -6.8145 5.9099 6.313 6.8695 7.2724 7.5506 -1.2157 -0.9379 -1.806 -2.6793 0.1553 0.9958 -0.7356 -0.3998 -3.33 1.9613 1.6589 2.8229 3.0649 -2.6375 -5.6671 -4.7791 -3.8445 -3.033 -7.6154 -5.1819 -5.7738 -4.31 -7.6723 5.3849 6.1049 7.0853 7.8019 1.6298 -2.4274 1.6882 2.8276 0.371 1.3353 -0.5531 1.6783 0.0271 2.259 -0.1826 1.889 0.9557 -1.6107 0.7146 -2.653 0.7118 -1.8214 1.5042 0.4084 -3.9623 1.5341 -3.1306 2.3265 -4.201 2.3414 -0.6012 0.4858 -1.5645 -0.4776 -1.5027 -1.4923 -0.7792 1.587 2.4277 0.0986 -0.7096 2.4813 3.209 -0.221 2.8551 2.0848 -0.0034 0.7804 -2.4838 0.0855 -1.0213 1.4966 -4.7958 1.5451 -3.3173 2.9502 -5.2204 2.9803 -0.6712 1.2718 -2.3639 -0.4309 0.5891 -0.7233 2.0378 -0.1745 -0.0898 -0.3325 -0.3016 -0.6896 0.2654 -0.1215 -0.6326 0.2123 -0.0431 -0.1698 -0.3697 -0.9253 -1.271 0.9919 0.7621 0.1943 -0.5011 -1.0301 1.4161 1.003 0.6696 0.1069 1.1035 -1.0163 0.7917 -1.328 -0.424 0.2426 -1.3674 -1.7809 -0.5114 1.3595 0.0248 0.9463 -0.6305 -1.7293 -0.2655 1.2885 0.4712 -1.1152 -1.8463 -2.158 1.6158 1.4956 -1.0838 -1.7274 2.3306 1.8917 1.0003 0.2954 2.051 -1.7356 1.4944 -2.2751 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00091EA200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.3434 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.617 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18266178511863614500 10119406 146 18336261328164559999 10319926 262 18342172297509506848 10391435 84 18411691115542359648 11331351 85 17749109972163498132 11524674 6 17704348866517484711 117089 54 18190750915019109658 11796584 16 18413388752668139080 12422481 6 17846499270628194110 12633046 712 18267295616009900845 12643181 29 18410009923118186726 12655364 131 17772763679785661867 12717326 25 18263096448069688491 13008946 335 18266189345020881849 1361 4 18121501525465905842 13782708 43 18058449966508867002 13914758 101 17203327771490763441 14347424 109 17775556534574365208 14420673 8 18411420609115394659 14444916 359 18336268947024715947 15183329 4 18410011009892768048 15230672 131 18261950752426781058 15352257 5 18409730651797328670 15361156 5 17894640270237108692 15439362 3 18123751955680142381 15537594 2 17676196957777836248 1577012 14 17821450179823718046 15890870 6 18266176137886546525 21599406 157 16878215442354763918 21814621 53 18130502024243871384 220451 1 17531240660586879384 23522609 53 18043559211978437972 23559900 14 18341324591435993744 23569917 315 18411982486287828927 23576562 1 17531242928989184005 249057 3 18408884023322341301 3383291 50 18341891935842416279 3504750 166 18198908188007460023 4073 2 18411699919845293634 4144715 1 18264771145596051689 439807 62 18336265627510809918 4435113 14 18337965562291891758 44802255 64 17385995149642532111 5104073 3 18342454897989663232 5381727 24 18131068213636926061 559249 180 18409445895470651119 59755656 215 18340767044566761476 59755656 520 18409722955421760069 6371009 1 11311766297938150426 6698420 124 18342740694267950049 8863177 126 18341894151781348826 9831232 110 18411987958112729918 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 612.84 23.74 4.21 1.23 36.96 4.1 -0.18 3.19 1.91 -6.11 -0.6 0.2 0.1 1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1307.786 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 12 46 33 24 41 47 16 38 35 34 40 48 43 8 45 37 31 18 28 42 53 44 13 26 25 4 32 30 20 17 19 39 36 15 50 51 23 52 27 9 21 22 29 49 2 3 6 5 14 11 10 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 1.2 10 0.27 11 0.56 12 0.27 13 0.11 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.01 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.19 4 -0.65 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.81 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 6 14 16 18 21 23 25 rings 6 15 17 19 22 24 26 rings 6 20 27 28 29 30 31 rings 6 5 6 7 8 9 10 rings 31 0 0 0 0 0 0 0 1 1