68791137 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 8 7 7 7 7 7 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 2 2 2 3 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 14 15 16 16 18 19 19 20 20 21 21 22 22 23 24 25 26 17 12 17 31 4 10 32 15 24 26 25 26 9 13 17 10 15 16 12 19 14 13 14 18 20 27 28 21 18 29 30 22 33 23 34 24 25 23 35 36 37 38 39 2 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 7 9 17 13 11 27 3 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 1.6443 3.9996 -2.2012 -3.4767 -5.8724 -6.8687 3.0131 -2.1324 4.4558 -1.3433 0.6081 5.0062 2.0558 0.0306 -3.4309 -1.5378 2.7345 -0.1609 5.2667 6.3661 -4.6326 6.6477 7.192 -4.7628 -5.7285 -6.8721 2.3158 0.6156 -2.1216 0.3005 4.1805 -1.9799 4.8587 6.7838 7.3117 8.2685 -3.9637 -5.7334 -7.7754 -1.1844 -1.3513 2.0338 1.6194 -2.109 -0.0357 0.0669 0.4438 0.1119 1.3684 0.642 -0.7672 0.7324 1.4975 0.6519 -0.4088 -0.8919 -0.2956 0.8044 -0.9876 -0.0533 0.5958 -0.2915 -1.4176 0.5922 -1.3665 1.4143 2.2309 -1.1421 -0.9555 -2.0197 2.7806 1.4903 -1.6712 1.126 -0.4349 -2.024 1.6646 -1.8964 -1.3867 -1.3114 -1.4183 -1.3409 0.1183 0.8364 0.19 0.0904 0.4032 -0.5846 0.5735 -0.5341 0.839 -0.3703 -0.4222 1.0354 -0.9312 1.2656 1.2823 -0.6315 -0.0545 1.2011 0.2533 -0.2149 0.481 0.6309 1.6454 -0.9161 1.5833 1.9976 -2.051 -2.0649 2.0165 -1.3616 1.879 0.2117 -0.6311 0.6526 0.9075 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0419AB6100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.3175 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.002 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18340759434670586328 10299344 5 16200147703113597269 11089746 13 11025796504829258256 11135926 11 17274814723789633190 11524674 6 17418092139776888655 11963148 33 18261385667653678538 12166972 35 15936412255722112484 12236239 1 15864068746027917112 12516196 113 18342739623950466592 12596602 18 15697996375196452607 12616971 3 16200423685286461976 12730499 353 18060419097909202110 13073987 5 18130227047521010896 13288520 33 18261110786289334925 13402501 40 18343586248014935599 13533116 47 16343706496057953502 13540713 5 16734931356130499137 1361 4 18333449828654241699 13673619 4 18409449211185910433 13685833 64 18272934920811128944 13782708 43 18409443695888532026 13862211 1 17676485068811237417 13914758 101 13695859303675294407 14251757 52 11527655411228306170 14251764 18 15195562416723571597 14294032 229 16951678079093173749 14556957 393 15719396101335802151 14767858 380 16732982037582462491 14840074 17 15626222411844665165 14849402 71 17059486486659766368 14856354 85 14692564455593068797 15142383 8 16845294899770778001 15183329 4 11530753804080761860 15352257 5 18343585139770948255 15419008 47 18411414008258044168 15461852 350 17894914014879146662 15537594 2 15626220200099746012 1577012 14 16009028333237734068 18335252 98 18411139143572884238 19427546 20 17168417170040763389 19489759 90 17821727209045131332 200 152 17275099497380354232 21033650 10 17461175261697027020 21150785 3 16298390171363111662 21267235 1 17968381238879920123 21521721 280 17417806279907093498 21623969 137 17775289360952227934 23035841 295 18113620097241816003 23081809 10 16371001863253193424 23402539 116 17821442443712002677 23522609 53 17971503786519309749 23559900 14 17096094721742522644 23569917 315 16225765182128247986 23576562 1 11242842291129433490 2838139 119 13190334652324492855 3178227 256 17632573852022452034 3383291 50 18189059845177835859 34797466 226 18261399953642267300 4073 2 18343305898177166883 4325135 7 18260548926429289054 4340502 62 17917710214969173950 5104073 3 17916302741106103554 5283156 175 16877939417442839505 6009941 240 18059581244173512393 6328613 192 12247669513354316098 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 504.29 19.51 1.6 1.25 0.34 0.09 0.09 6.05 -3.58 -1.37 0.45 0.42 -0.13 1.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1153.832 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.57 10 -0.15 11 0.03 12 0.12 13 -0.18 14 -0.15 15 0.23 16 -0.15 17 0.62 18 -0.15 19 -0.15 2 -0.55 20 -0.15 21 0.05 22 -0.15 23 -0.15 24 0.16 25 0.16 26 0.47 27 0.15 28 0.15 29 0.15 3 0.3 30 0.15 31 0.37 32 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 5 -0.62 6 -0.62 7 -0.01 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 5 6 26 cation 5 2 7 9 12 17 rings 5 3 4 8 10 15 rings 6 5 6 21 24 25 26 rings 6 8 10 11 14 16 18 rings 6 9 12 19 20 22 23 rings 26 0 0 0 1 0 1 0 1 9