12028 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 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 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 4 5 6 7 10 25 10 19 20 14 21 22 15 23 24 8 9 12 16 13 17 12 13 18 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 32 33 34 35 36 37 38 39 40 41 42 0.9667 3.417 -0.0512 2.3166 3.1913 4.6902 -1.4196 -2.2307 -1.9263 1.0155 -4.1016 -3.5795 -3.2749 4.3258 4.9705 -1.7006 -1.0659 -5.5433 2.2504 2.417 3.0836 2.2787 4.7243 5.5258 0.1202 -4.2275 -3.6863 4.5731 5.2302 4.0241 4.821 4.3569 6.0148 -1.2353 -0.9636 -2.4939 -0.562 -1.6506 -0.3151 -5.932 -6.1511 -5.676 -0.1283 -0.0022 -0.4428 -0.7128 1.4419 -0.3412 -0.207 -1.2662 1.0788 -0.3925 0.2542 -1.0344 1.3108 2.1967 -1.8315 -2.6575 2.2308 0.5033 -0.4544 -1.8 1.799 1.7302 -0.022 0.1394 -0.8648 -1.8542 2.3141 1.7737 2.2326 3.2378 -2.2102 -2.417 -2.026 -2.9812 -2.7118 -3.377 2.0195 3.146 2.4368 1.3266 -0.3786 0.7553 1.4479 0.1859 -0.6442 -0.4645 0.1395 -0.4488 -0.3707 0.0085 -0.4863 0.2508 0.1659 0.2783 -0.2164 0.8112 -0.3557 0.1375 -0.8944 0.4554 -1.5288 -0.3781 -0.8931 0.6699 -1.4981 0.0698 -1.5544 0.5793 -0.2997 1.7909 0.1961 0.975 0.6613 -1.0471 -0.6256 -0.7995 0.9454 0.3678 -1.8436 -1.0384 -0.1246 -0.1537 0.226 1.5122 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002EFC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.5334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411976979590505148 11132069 177 18260824946808388509 11405975 8 18412824698866178362 12011746 2 18336260168248550757 12173636 292 18408598150177456277 12236239 1 17240490186609606663 12969540 114 18188469325675210741 13081056 2 18411136926710376596 13533116 47 17604141519908612115 14341114 176 18410299099161130740 15042514 8 18262246624708861323 15196674 1 18411701023404092237 15536298 74 18410856594379739028 1813 80 17022900189684140708 18186145 218 18114173142932093718 19141452 34 18341333370274956039 20510252 161 18340486656438653953 20645477 56 18408603673209940966 20645477 70 17704077291883502590 21065198 57 18412545427075711046 21267235 1 18261122854641047543 21652331 79 18407757049351992724 22224240 67 18410582778184039059 2297311 6 18335996267708277366 23175994 123 17489592242236774665 23402539 116 18412259528477936199 23557571 272 18268159832095772774 23559900 14 18413387648993529794 2838139 119 16056318290147544113 3004659 81 18116442445429444950 3545911 37 18411982485944456284 4214541 1 18411419496951155518 474 4 17313954159320422892 5104073 3 18410855490256432154 58051976 100 18413390938632965438 77779 3 18412263960604460958 9709674 26 18411420656735127086 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 354.6 10.89 2.29 0.87 3.98 0.05 -0.09 -0.57 -0.95 0.77 0.05 0.2 -0.16 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 714.803 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 211.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 10 0.57 11 -0.14 12 -0.15 13 -0.15 16 0.14 17 0.14 18 0.14 2 -0.81 25 0.37 26 0.15 27 0.15 3 -0.55 4 0.33 5 0.27 6 0.27 7 0.12 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 cation 1 3 donor 6 7 8 9 11 12 13 rings 18 0 0 0 0 0 0 0 1 2