5359353 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 8 8 8 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 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 18 18 18 19 19 19 20 20 21 22 7 17 15 21 43 8 13 19 6 7 9 10 8 11 23 15 18 12 24 13 25 26 14 17 16 27 28 14 29 30 31 32 20 16 33 34 21 35 36 37 38 39 40 22 41 22 42 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 5 6 7 9 10 1 1 6 5 11 8 23 2 1 7 1 15 5 18 2 1 8 4 6 12 24 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 2.0029 2.7421 3.4817 -3.1869 -0.339 -1.3044 1.0302 -2.4035 -1.1352 0.1995 -0.5939 -1.809 -2.4026 -0.4616 1.5427 0.5156 1.51 1.0626 -4.4112 0.2232 2.1995 1.5373 -1.788 -3.0824 -1.4414 -0.5142 -1.3196 -0.1722 -1.6843 -2.5058 -2.1333 -3.0099 0.1256 1.0078 0.9192 2.0391 0.3012 -4.2222 -5.0025 -5.0428 -0.2423 2.0461 3.7865 0.3456 2.0574 -2.1245 0.0433 0.6742 1.2239 1.382 0.1396 0.4625 -0.6393 1.666 -1.22 -0.3877 -1.5727 2.0158 2.658 -0.7901 2.4607 -0.7384 -2.7547 -1.9531 -2.9485 2.1274 0.5165 1.4401 -0.0091 2.1362 0.8109 -1.1371 -2.0477 -1.4482 -0.2929 3.555 2.97 2.034 2.9591 3.2279 -1.8098 -0.3922 -0.6084 -3.5265 -3.8797 -3.0025 1.0642 -0.8877 0.6129 0.4756 0.5186 -0.5442 0.6967 -0.7786 1.8307 0.0619 -1.8313 -1.2872 1.6359 -0.7143 -0.6098 -1.5139 0.4671 1.7774 0.3388 -0.9991 0.2092 -0.5228 -0.1411 -1.5554 2.226 2.6034 -2.5054 -2.3714 -2.3753 -1.1223 1.5582 2.5449 -1.0217 -2.4413 2.7755 1.8007 1.6032 0.219 -0.516 1.225 -1.6063 -0.7629 0.3261 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051C6F900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 75.5678 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 47.739 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17604169093424227511 10948715 1 18047766076308971189 11578080 2 17556819669220963817 12035758 1 17903634082242571993 12423570 1 13755521201174346733 12592029 89 18117291447628084493 13027679 85 17985811658316204904 13140716 1 18196358424156782210 141345 1 17474156361840301949 14142880 1 17622160166372598096 14181834 199 18337406988292193775 144361 1 18189600812675440028 14817 1 16905520966798772060 14955137 171 18201730547902428394 15881359 60 18124565653369993691 16945 1 18199728388529972169 17357779 13 18051957148240404455 19591789 44 17979081805293458262 19868273 325 17975420113676494278 21029758 27 18336829680474488166 22182313 1 18193251045714790660 2334 1 18124580140268543262 23419403 2 18123443052013904233 2748010 2 18051950559945168718 3060560 45 18190186882369315821 576247 118 17900288336782924267 81228 2 17473562251762017914 8272917 22 18337687381564841259 90525 40 17685504534096845845 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 430.16 4.28 3.29 1.67 2.84 0.65 0.13 1.34 0.89 -2.69 -0.91 0.29 -0.83 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 974.722 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.7 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 21 1 -0.36 10 -0.14 12 0.14 13 0.27 14 -0.14 15 0.45 16 0.06 17 0.08 19 0.27 2 -0.57 20 -0.15 21 0.08 22 -0.15 3 -0.53 4 -0.81 41 0.15 42 0.15 43 0.45 5 0.14 7 0.34 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 5 1 5 7 10 17 rings 6 10 14 17 20 21 22 rings 6 4 5 6 8 9 13 rings 6 5 6 7 11 15 16 rings 6 5 6 8 10 12 14 rings 22 4 4 0 0 0 0 0 1 6