5416365 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 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 1 1 1 1 1 1 1 2 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 18 19 19 20 20 21 22 15 3 15 36 16 21 22 6 7 8 9 10 11 23 24 25 26 27 28 29 30 31 12 32 13 33 14 34 14 35 15 17 18 19 20 37 38 39 21 40 22 41 42 43 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 3 -1 2 16 18 17 2 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 0.1332 0.7346 2.0539 7.0424 -5.7374 -4.253 -6.5692 -6.2363 -6.0226 -3.8961 -3.3522 -2.5496 -2.0057 -1.6045 -0.2005 2.9017 4.3529 2.5154 5.2143 4.783 6.5538 6.1419 -7.6271 -6.5245 -6.2162 -6.1853 -7.282 -5.6412 -7.0935 -5.741 -5.5032 -4.6133 -3.6087 -2.2567 -1.3055 0.4635 3.3552 2.1086 1.7629 4.9016 4.1205 7.2922 6.5553 2.2384 0.0032 0.2983 0.2593 -0.4559 -0.0547 0.5999 -0.542 -1.8235 1.1443 -0.914 1.508 -0.5501 0.6609 1.0402 -0.6876 -0.3557 -2.1538 -1.2247 0.8087 -0.8708 1.0717 0.3145 1.5871 0.7128 0.4223 -0.8692 -1.2582 -2.059 -1.8341 -2.6429 1.8181 -1.8612 2.4538 -1.2244 -0.9705 -2.8091 -2.4325 -2.3337 -2.1344 1.5029 -1.5044 1.9716 -0.0038 -0.0688 -0.0666 0.0696 0.0234 0.007 -0.7362 1.4821 -0.6377 0.5717 -0.5707 0.5575 -0.5847 -0.0205 -0.0356 -0.0461 -0.0054 -0.0606 0.6175 -0.5924 0.628 -0.5278 -0.776 -0.2634 -1.7682 1.9993 1.5225 2.0612 -0.5969 -1.6972 -0.1267 1.0276 -1.0276 1.0062 -1.0695 -0.0149 -0.3023 0.9156 -0.8345 1.1151 -1.0959 1.1084 -0.9712 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0052A5AD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 80.7549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.526 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18413392042075206058 10595046 47 18409730638901857712 10968037 39 18411982472922151103 11315181 36 18343022199077049961 11524674 6 16056879156545714327 11719270 70 18409442562508178794 11724838 91 18408321108334852092 11963148 33 18341041982572690710 12091667 2 18259703402762963183 12166972 35 17822013112376140196 12236239 1 18334575737149946580 12516196 113 18202563990268485328 12730499 353 16343706517785809510 12838862 33 18340466920583536607 12916748 109 16200153175703668776 13288520 33 18413669115475335861 13533116 47 16732973181908472850 13668630 136 17167865253204015554 13685833 64 18333735727804826161 14123256 10 18409730673319488332 14251752 14 18040990709781130397 14251764 18 18202002144132026521 14251764 46 18040714771111956194 15537594 2 18131063831451544527 15716309 27 18409450280252627691 15927050 60 17552634073530951996 17093844 174 18410570679008029649 17492 89 18120932803281972242 17857418 61 18410575093485200085 18006028 8 18131347510142019009 19377110 9 18342462504297155370 19489759 90 14490190501167615117 21267235 1 18413395340583546724 21521721 280 18200878478262312616 21623969 137 18260840297153678899 22224240 67 16917060066860549742 2297311 6 17346325890038580136 23035841 295 18343302569751221638 23081809 10 17895202069334551508 23198884 109 15864068754812991629 23522609 53 18126313975753928961 23559900 14 18339354288326888025 23622692 88 16917344853098867741 29717793 49 11386367024555006434 3004659 81 18114177544862264832 3009799 131 15068620491628611460 335352 9 18343015598266204101 34797466 226 16988569035041036596 397830 11 15697136603868286411 4073 2 17749677388998437938 4325135 7 18409730656065688420 4463277 17 18410011035430385349 5104073 3 18057326084972760642 5486654 2 18412267250950394974 59682541 35 18271802475848991722 5969126 39 17822002095415800037 67856867 119 18338237184012096053 999808 66 17822302322805261427 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 431.94 20.34 1.72 0.88 7.82 0.09 -0.13 3.47 -0.89 -0.08 0.03 -0.75 0.07 -0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 915.291 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 241.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.54 16 0.3 17 0.09 18 0.06 19 -0.15 2 -0.37 20 -0.15 21 0.16 22 0.16 3 -0.51 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 0.14 6 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 4 5 7 8 9 hydrophobe 6 4 17 19 20 21 22 rings 6 6 10 11 12 13 14 rings 22 0 0 0 1 1 0 0 1 3