5307801 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 35 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 7 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 5 7 8 7 11 21 8 10 12 8 12 9 10 20 13 14 15 16 22 23 24 17 25 18 26 27 28 29 19 30 19 31 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 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 6.3782 -1.833 0.4623 -2.8605 -2.2023 -4.0035 -0.5683 -2.9536 -0.4434 -1.6864 1.8216 -3.5018 -1.5602 2.7951 2.2242 -4.34 4.1501 3.5792 4.5423 0.4773 0.207 -1.8715 -0.5334 -2.2122 2.5033 1.5028 -3.9791 -4.3312 -5.3784 4.8878 3.8682 -0.0581 0.4036 0.7368 -1.7622 1.7081 0.3608 -0.136 -0.4033 -1.4724 -2.2629 0.554 1.6186 -3.7653 1.1958 -0.2727 2.8082 1.0136 -0.4549 0.1884 -1.9956 1.652 -4.1804 -4.0796 -4.1593 1.8412 -0.7649 3.4078 3.4336 2.5301 1.5219 -1.0958 0.6381 -0.0998 -0.5685 0.0861 -0.0078 0.3468 -0.3668 0.1213 -0.4085 -0.162 -0.2911 0.2579 -0.2045 -1.0665 0.7651 0.445 -0.7901 1.0416 0.2639 -0.6302 -0.9253 0.7586 -0.408 -0.9897 -1.8915 1.412 1.2865 -0.4533 0.651 -1.4058 1.8706 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050FD9900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.7079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.738 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18199731675055524336 10411042 1 17835519697611042759 10616163 171 18337673126310624382 11315181 36 18261106418049106096 11405975 8 18411133684611396560 11796584 16 18272937103546572150 12107183 9 18119803617434660474 12173636 292 18411976983727093685 12236239 1 18113618993356300736 12251169 10 18334293171462571788 12390115 104 18129116553978688409 12500047 106 18343016692422398738 12616971 3 17530681022791533044 12788726 201 18120101825277284987 13140716 1 18050855721468956499 13167823 11 18260548969969825034 13583140 156 17560794481233252054 13675066 3 17988924505216323990 13862211 1 18196372739942493863 14178342 30 18265316469462476642 14420673 8 18264490577591137370 15042514 8 18265902547994628347 15537594 2 17603863365632580930 15669948 3 18338518667551958191 15842332 3 17896612871485664196 16752209 62 18341320189004617079 17804303 29 18341895250538531082 1813 80 16950568732095251606 18222031 100 11242554253437354289 19050596 39 18113617911040307960 19141452 34 18408038490628042750 19422 9 18187365497394467478 19489759 90 18059851770502936416 20279233 1 16845577539026205180 20510252 161 18272099313760059633 20554085 129 17914874475496620713 20681677 155 18409446977813037434 21065198 57 18341890848814413152 21267235 1 18261398892099744098 212916 134 18271513196389274401 23402539 116 18272925012121578365 23503953 91 18335132103609755488 23557571 272 18130790100790965392 23558518 356 18118126007092359396 23559900 14 18129958784375256606 23598291 2 18042126621277585956 23728640 28 18410294752491132267 3091708 16 8981016039526680299 4214541 1 18410572903347356132 495365 180 17274255033521314198 5104073 3 18187925127591688968 5364581 5 17912063243714243112 53777708 50 18117565243709834748 5385378 56 18052829052856735625 559249 180 18335134272446992098 573450 72 18336259128597290226 58807428 26 18265059042002284019 5924683 9 18128809918703931486 7064713 232 18410002222415716666 7097593 13 18260537905970826226 7226269 152 17988924431827775856 7364860 26 17837494047116437287 77188 2 17619907696792343535 9709674 26 18271814552944009390 9862522 239 18042674014743858285 9981440 41 18338241440893905297 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 372.05 11.03 2.84 0.88 11.94 2.03 0.01 -4.41 -2.43 -4.76 0.12 0.72 -0.11 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 794.462 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 212.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 8 6 2 7 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.11 10 0.37 11 0.1 12 0.34 13 0.06 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 0.11 2 0.6 20 0.15 21 0.4 25 0.15 26 0.15 3 -0.6 30 0.15 31 0.15 4 -0.58 5 -0.71 6 -0.57 7 0.07 8 0.31 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 3 cation 1 3 donor 1 4 acceptor 4 2 4 6 8 cation 5 2 5 6 8 12 rings 6 11 14 15 17 18 19 rings 6 2 4 7 8 9 10 rings 19 0 0 0 0 0 0 0 1 8