22332182 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 7 7 7 7 7 7 7 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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 26 8 10 27 9 11 28 10 12 11 13 14 15 22 38 39 23 40 41 12 16 13 17 14 15 18 19 20 21 22 29 23 30 25 31 26 32 24 33 24 34 25 26 35 36 37 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 2 1 2 1 2 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 -2.3127 2.3118 -3.5814 3.5815 0.0014 -6.1558 6.153 -3.6068 3.6055 -2.3496 2.3495 -4.3796 4.379 -1.1471 1.1505 -4.1511 4.1491 -5.7803 5.7796 -1.2004 1.2048 -5.5469 5.5448 0.0026 -6.3487 6.3473 -1.4819 1.4806 -3.5169 3.5143 -6.412 6.4118 -2.1389 2.1437 0.003 -7.433 7.4316 -7.164 -5.5826 7.1611 5.5795 0.402 0.4017 -1.423 -1.4227 -1.0485 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12293681 160 17917996070163875730 12422481 6 17240763947861964741 12760667 363 8502382113658568587 12769317 202 18270108024844932225 13167372 99 18409728448299699224 13248334 5 18122060892826258754 13402501 40 18410573985152022804 13785724 45 17833263126436988162 13944108 23 18053946147506108673 14251764 75 18270690762098133153 14257110 125 18410011044041334455 14429114 114 18340202995165749937 14790565 3 18410857659151820100 14849402 71 18192151499575042746 14931854 50 17988928842353136408 15142526 21 18259985951065436123 15198563 99 17839737411383018759 15320467 1 18410855455850168549 15419008 145 18115856426847675488 15475509 35 16009867213565931258 15519825 34 16299246755625423153 16126227 98 18340209707893158761 18608769 82 18340208617652077675 19611394 137 17969236697291217131 20058555 10 18409729530653232413 20691028 202 18410571820747195932 20715895 44 18411981347809537704 21033648 144 18114173125742058815 21033648 29 18341323500587738336 21421861 104 17823117001050084786 21585482 111 18190462658310228741 21756936 100 18342169024829219590 23559900 14 17979070488730158827 23569914 152 17771932449817633180 23845131 108 18259704484726464035 245318 6 17823717419222471949 270888 7 18410572885640057220 2747138 104 18043550484857885859 2748736 6 18410845564524044485 2838139 119 18412259549467397806 3246875 12 18410013269388489843 335352 9 18411139126630593686 3411729 13 18335701577012305778 3472631 163 18342739606701895894 34797466 226 17988085483450113207 4073 2 18041284369743674834 44249763 50 17344054428597550968 5104073 3 18040997327951441019 5219985 13 18413106182105873430 59682541 35 18187660111340697553 59682541 52 17060069090562284286 5969126 39 18053942033650456919 6327066 14 18410008866287024925 636775 72 18125435574033792120 6697151 62 17033291400097688511 7288768 16 18113898294789877355 77188 2 17329428346256719823 7808743 9 18338512049007381090 9981440 41 18334300885445966707 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 500.2 17.43 4.24 0.59 0.04 0.67 0 -19.15 0 -0.01 0 0 0.01 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1146.115 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 3 14 7 16 17 2 18 9 6 12 11 8 5 13 4 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 0.03 10 0.13 11 0.13 12 0.23 13 0.23 14 0.36 15 0.36 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 -0.15 22 0.1 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 0.27 28 0.27 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.57 40 0.4 41 0.4 5 -0.62 6 -0.9 7 -0.9 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 donor 1 2 donor 1 5 acceptor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 1 3 10 cation 3 2 4 11 cation 5 1 3 8 10 12 rings 5 2 4 9 11 13 rings 6 5 14 15 20 21 24 rings 6 8 12 16 18 22 25 rings 6 9 13 17 19 23 26 rings 26 0 0 0 0 0 0 0 1 72