25333148 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 17 16 7 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 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 22 21 11 14 6 17 18 10 14 23 8 9 12 13 15 12 24 13 25 11 19 20 26 27 16 16 28 23 29 30 31 32 33 34 21 35 22 36 22 37 1 1 1 1 1 1 1 2 3 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 15 7 28 16 14 23 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 7.3382 2.4708 -6.3311 2.2989 -0.9836 -4.9244 -2.1414 -4.2268 -4.2305 3.6506 3.945 -2.8352 -2.839 1.592 -0.6749 0.1807 -7.0614 -7.065 4.719 5.2668 6.0373 6.3054 -0.4915 -4.72 -4.7268 -2.3047 -2.3115 -0.2788 -6.8975 -6.7767 -8.1423 -8.145 -6.9066 -6.7784 4.505 5.4836 7.3315 2.0396 -1.8087 0.2798 0.7647 -2.7612 0.3776 0.5713 0.4454 0.4066 0.4523 -0.9145 0.5422 0.5033 -0.3414 0.673 -0.4141 0.249 0.2011 1.3755 -1.3882 0.9107 -0.4536 -1.7103 0.4264 0.3567 0.5947 0.5254 1.6855 1.1661 -0.6204 0.1739 0.1272 1.0976 -0.6882 2.4412 -2.452 -0.8147 0.0088 -0.0125 -0.0039 0.0109 -0.0122 0 0.0074 -1.206 1.2097 0.0046 -0.0083 -1.2023 1.2134 0.0029 0.0112 0.0059 -1.2555 1.2437 0.0099 -0.0158 0.0024 -0.0103 -0.0041 -2.1728 2.1738 -2.1501 2.1641 0.0157 -1.8323 -1.8586 -1.0919 1.0742 1.8533 1.8161 0.0199 -0.0257 -0.0161 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01828D9C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 76.0358 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.517 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17749389304409956064 10299344 5 17704352164983594279 10595046 47 18060138708630542465 10638233 991 17846498153620588520 106641 1 18260835933962154617 11315181 36 18130787880878416217 12236239 1 17775003466823233049 12516196 113 15647055958294144717 12730499 353 18261394421355365058 12838862 33 18338219549387957896 12916748 109 18411703149666104860 13073987 5 17385716942107207064 13533116 47 18060419071875686426 14170010 4 18334295379545637220 14251764 18 17846779615427137872 14849402 71 18200879577263160049 14856354 85 16845569855730743637 15183329 4 16128661851069881388 15419008 47 17530678810103512237 1577012 14 17775008959770043281 15849732 13 17967253104519361126 19489759 90 16081089260270386853 20157964 124 18410575081169893430 20281389 69 18259982678516276548 21033648 144 18270387412858362644 21033648 29 18188192252529054596 21033650 10 16629150726872074232 21150785 3 15769776884046360976 21236236 1 18340205301710737911 21267235 1 18339647733630393606 21521721 280 18411984662933531251 220451 1 17275100622007580311 22224240 67 18259703414872645635 23035841 295 17203888552880806343 23081809 10 17703791383782922538 23198884 109 16773801397962669463 23402539 116 17988922249572652824 23536379 177 16200433546072099798 23559900 14 18130497647413856776 23569943 247 17343240523410665518 300161 21 18410570721904662576 335352 9 18412548696432241854 34797466 226 17917999373806070132 3545911 37 18408886244115403652 4073 2 18187088399016240826 4258327 124 17896616152935838108 4325135 7 18131912650238344861 4340502 62 17095525075971828682 445580 37 15698010608665084409 5104073 3 18336541729462341514 542803 24 17632857512214220212 5758199 1 18344150289089919155 59682541 35 18113907099841430409 59755656 520 18342172280673009823 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 464.11 20.11 1.75 1.01 2.87 0.81 0 -7.41 -0.02 -2.61 -0.01 1.89 -0.15 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 988.015 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 261.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 12 5 10 6 3 11 7 2 4 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.18 10 0.23 11 0.04 12 -0.15 13 -0.15 14 0.33 15 -0.18 16 0.11 17 0.37 18 0.37 19 -0.15 2 -0.08 20 -0.15 21 0.18 22 -0.15 23 0.49 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.84 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.56 6 0.1 7 0.03 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 3 cation 1 4 acceptor 1 5 acceptor 5 2 4 10 11 14 rings 6 10 11 19 20 21 22 rings 6 6 7 8 9 12 13 rings 23 0 0 0 1 1 0 0 1 1