44142380 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 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 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 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 20 20 22 23 24 24 24 25 25 25 6 8 19 25 20 23 24 22 23 7 8 10 7 9 16 11 12 13 14 26 15 27 17 28 18 29 15 30 31 21 19 32 19 33 21 22 34 35 36 37 38 39 40 41 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 3 2 1 1 1 1 2 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 30 31 32 33 34 35 36 37 38 39 40 41 2.3277 -3.3899 -2.7167 -2.6653 2.7689 1.1501 1.3638 3.3155 -0.0185 3.638 4.6812 -1.0024 -0.1681 5.0172 5.5269 0.3549 -2.1358 -1.3015 -2.2853 -1.5094 -0.4962 -1.5008 -3.3756 -3.2236 -4.3549 3.2589 5.069 -0.9011 0.5879 5.7001 6.6015 -2.8603 -1.4126 -0.718 -4.3623 -2.5414 -3.2804 -4.2185 -5.1653 -3.9384 -4.7966 -1.7307 -4.3026 3.1393 5.0421 0.4847 -1.0574 0.3015 -0.7941 -1.8916 1.5883 -1.0582 -1.806 -2.7869 1.3543 0.0537 1.3049 -2.6154 -3.5964 -3.5106 3.1588 2.1512 4.3426 4.2901 2.1041 -4.1656 2.6056 -2.0697 -1.1162 -2.8655 2.1989 -0.0972 -2.4981 -4.2919 4.7316 4.5273 1.9994 1.1718 2.3815 -4.8697 -4.4458 -3.1633 -0.0374 0.3326 -0.4385 0.7053 -0.069 0.0369 0.0209 -0.1021 0.1135 -0.1262 -0.1891 -0.8716 1.1726 -0.2136 -0.2446 0.0841 -0.7975 1.2468 0.2617 0.2013 0.1374 0.9007 -0.1059 -1.3087 -0.7096 -0.1035 -0.2125 -1.7064 1.9503 -0.2582 -0.313 -1.5961 2.0742 1.5365 -0.4801 -2.1562 -0.741 -1.6661 -0.4942 -1.6831 -0.7198 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A18F2C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.1373 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.625 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410857656164679582 10411042 1 18123189271128950646 1100329 8 18337392755261470917 11045515 52 18124033691563603426 11578080 2 12252480989459690558 12236239 1 17057543696921805442 12293681 4 18411693309796232111 12788726 201 18262510520025324402 12977781 61 17844825693872562854 13134695 92 17834676372081119486 13540713 5 18186802470833150714 13590594 115 18194128632193163875 13692114 37 18126545860958416830 138480 1 16537078412992663909 14028597 1 17750776900557506274 14363568 33 17327468428135091521 14790565 3 18049727309000970924 14863182 85 17184475313377415150 14866123 147 18265048042586387802 15081414 286 17691408928696779577 15927050 60 18193561056623826474 16087824 20 18411141364324008563 16728300 4 16162423172278098698 16988056 13 17762325217381580637 16993438 75 18261680290442004265 17138139 8 17912607329896844253 18365409 1 18410015407997529677 19319366 153 17838608960175677033 19427546 62 18193562155639484576 20028762 73 17622150279052291422 21033650 10 18189640335608394998 21049683 271 17396144998179265108 21133410 58 16246017877787269053 21133410 62 18116695367620886087 21307412 95 17697623008795732870 21641784 216 17970641907205356660 2255824 54 17546727054146499824 23558518 356 18334018285493369658 23559900 14 17617654805725091131 23845131 108 18046348526937972513 23929065 36 18268690845131362856 283562 15 18262798592309197738 3091708 16 8985232653254043680 3178227 256 17545055805389068138 38695281 34 17977102353803837112 3886686 26 17976221731559131658 4409770 3 18410013221489442443 474 4 17977387131668855912 59755656 520 18193837038331337708 7164475 11 18337398253003947012 79837 15 18338797797608537072 9658208 31 18270121189526544312 9777508 108 18412261710084127648 9981440 41 18120937200727155713 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.79 8.71 7.76 0.95 9.23 7.37 0.04 -3.87 -1.83 -13.94 1.55 -0.61 -0.16 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1096.895 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.28 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.02 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.13 21 -0.02 22 0.08 23 0.04 24 0.26 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 0.05 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 6 0.09 7 0.02 8 0.14 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 3 3 4 23 cation 5 1 5 6 7 8 rings 5 3 4 20 22 23 rings 6 5 8 10 11 14 15 rings 6 9 12 13 17 18 19 rings 25 0 0 0 0 0 0 0 1 1