5329098 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 8 7 7 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 12 13 13 14 14 15 15 15 16 16 16 17 17 18 11 5 10 20 8 11 22 6 9 11 7 9 8 13 12 15 14 19 12 16 21 17 23 18 24 25 26 27 28 29 30 18 31 32 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 4 6 11 9 19 5 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 -0.6242 -2.4938 1.7314 0.5771 -1.8784 2.0016 -2.6863 2.6566 -0.4547 -3.7924 0.4202 -3.9401 2.7195 4.0321 -2.3853 -4.7618 4.1144 4.7642 -0.2692 -2.0946 -4.8532 1.9939 2.2299 4.5312 -1.6333 -2.0007 -3.279 -4.8817 -4.4275 -5.7452 4.7068 5.8492 1.9331 -0.2565 1.8167 -0.131 -0.6116 -0.4199 -0.5723 0.7966 -0.9689 0.0363 1.3316 -0.1517 -1.5708 0.9131 -0.89 0.466 -1.4754 -0.2454 -2.0184 -0.2073 -0.0017 2.7785 -2.5237 1.8608 -0.2007 -1.9109 -0.8105 -0.3054 1.3879 0.6567 -2.3631 -0.1993 -0.4505 1.135 -0.3147 0.0211 0.0001 0.1472 -1.055 -0.0657 0.1398 0.8095 -0.2796 -0.5471 0.4121 -0.0238 -2.4654 1.834 0.4594 0.2436 0.3577 2.064 -1.1074 -0.4954 0.5799 -0.1902 -2.8634 -2.5588 -3.0931 2.6014 2.3209 1.3923 0.6656 0.286 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005150CA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.0917 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.609 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18060414746442673447 11471102 20 18333726940396703414 11578080 2 17700377443371782521 11796584 16 15913340078630238510 12186901 62 15647043837991582303 12236239 1 18131631201506204359 12500047 106 16128656349132353623 12553582 1 18409162204174875078 12670546 56 17846491543348986360 13140716 1 18190742132047521762 13296908 3 17748820821736589834 13675066 3 18187083961850449153 13760787 5 18408321103449099716 14004511 7 18202566185218189619 14386348 63 17603304855836436971 15375462 189 18413669110668626872 15653759 3 16732980942397398135 16945 1 18335132142063871108 17844478 74 17313101964709731421 1813 80 18337403655561128780 18186145 218 17167855353314648474 18785283 64 17315370364435444100 19489759 90 15626220204489664907 200 152 18341039766357716820 20645477 70 18260536797748223694 21065201 7 15985105223332738638 21267235 1 18334584499643074082 212916 134 16343423908410276419 22094290 60 15068620487428615263 2297311 6 15574721265851440243 23175994 123 17894631444131959285 23184049 59 18410860957723418875 23402539 116 18411971456294211078 23493267 7 16371271247696245949 23557571 272 15051739720067672307 23559900 14 16153974743609316498 26918003 58 17822007605831979266 2838139 119 18267296540129501941 34797466 226 15410336705730198016 5104073 3 18339077202563869050 573450 72 17418369199136509903 6049 1 16950558908871847917 633830 44 18270127949572992404 7495541 125 16226055521769581012 77492 1 18060416954034530647 9862522 239 17986675866314484961 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 354.6 9.39 1.53 1.37 0.63 0.25 -0.32 -0.45 2.66 0.73 -0.27 -1.85 -0.25 -1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 788.695 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 192.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 -0.33 11 0.62 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 0.18 17 -0.15 18 -0.15 19 0.15 2 0.03 20 0.27 21 0.15 22 0.37 23 0.15 24 0.15 3 -0.55 31 0.15 32 0.15 4 -0.01 5 -0.2 6 0.03 7 -0.18 8 0.12 9 -0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 5 2 5 7 10 12 rings 5 3 4 6 8 11 rings 6 6 8 13 14 17 18 rings 18 0 0 0 1 1 0 0 1 2