10427712 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 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 20 21 22 22 23 23 24 25 20 39 21 40 9 13 10 14 14 26 19 26 19 35 36 26 37 38 10 11 12 15 17 16 18 14 19 20 27 21 28 22 29 23 30 24 25 24 31 25 32 33 34 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 2 2 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 3.5361 3.589 -1.274 -1.255 -3.563 -4.8194 -3.6893 -5.9025 -0.1244 -0.1157 1.065 1.0874 -2.4121 -2.4178 1.7351 1.7663 1.5475 1.5752 -3.6476 2.8832 2.9291 2.6956 2.738 3.3634 3.4148 -4.7049 1.3688 1.3957 1.0385 1.0595 3.0696 3.1163 4.257 4.3194 -4.6021 -2.9477 -6.7849 -5.8635 4.3074 4.3699 3.0183 -3.0448 1.3256 -1.4415 -1.4721 0.568 2.6409 -1.5061 0.6393 -0.7285 1.4524 -1.522 0.6112 -0.7851 1.848 -1.9054 1.8471 -1.9058 1.2223 2.635 -2.6703 2.634 -2.6706 3.0279 -3.053 -0.7647 1.5472 -1.6125 1.5492 -1.6163 2.9399 -2.9683 3.6406 -3.649 3.0744 3.1429 -1.0184 -2.516 3.5563 -3.5682 1.9334 1.925 -0.0837 -0.0862 0.0965 0.1963 0.1071 0.281 -0.1747 -0.1758 -0.2673 -0.2708 0.0059 0.006 0.892 0.8872 -1.5167 -1.5213 0.1037 0.8023 0.7951 -1.6065 -1.6134 -0.4469 -0.4552 0.1872 1.8715 1.8674 -2.4305 -2.4341 -2.5792 -2.587 -0.5306 -0.5407 0.1698 -0.3656 0.3503 0.2773 1.685 1.675 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009F1D4000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.1847 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.945 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18059025999581746345 10162869 55 17549268035206829209 107951 10 17755316891938407038 1100329 8 17981899536110941809 11405975 8 18337678503994307457 11578080 2 17386552558301846622 11582403 64 16628535133483581960 11963148 33 17975410532206876683 12422481 6 18122030218954626408 12553582 1 18048042865465870791 12592029 89 18336829813560160032 12788726 201 17467645793074190466 12839892 36 18120080947266653419 131258 43 17487638333551023478 13140716 1 18339082575931926521 13149001 5 17829022348019948068 133893 2 18264231173896888376 13540713 4 18335416847214833997 140371 6 17769665200320813189 14739800 52 17704069625108637817 14955137 171 18129945577192877150 15324884 4 17484791628784330518 15927050 60 18054226798750762822 17492 89 18410858755080929395 17980427 23 17986651706495151940 1813 80 18195811769272293454 20028762 73 17190394512861935551 20567600 347 18265054824096316738 20600515 1 17907573632240875512 20642791 239 17827959185275092668 20691752 17 17385731270371184189 20905425 154 18341346521285455732 21033648 29 17057501653417990491 21859007 373 17606945215073847181 22182313 1 18041265609315827117 22956985 138 18187352230304326810 23366157 5 18187090558920034060 23419403 2 18044911521022225692 23557571 272 17622162365570303814 23559900 14 18270961237520985099 25147074 1 18343308050751821145 312423 11 18340781372962633187 3411729 13 18411134770768526632 350125 39 18337962199215928325 352729 6 17684942688087208549 43471831 8 18265049330690668410 5104073 3 18411993451465241411 5895379 119 16914559656970180793 59755656 215 18335703887635606653 6138700 20 18337966640712889612 67856867 119 18411978079144285391 7364860 26 18342742918332495470 81228 2 17476937748512534130 9709674 26 18335989735569590875 9841814 1 18335988566779629186 9981440 41 18118686766538594361 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.44 8.9 4.51 1.37 13.18 0.29 -0.05 -1.06 -1.41 -6.46 -0.34 -1.97 -0.01 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1115.494 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 9 20 11 15 5 19 10 14 6 17 12 7 16 8 13 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.53 10 0.31 13 0.31 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.41 2 -0.53 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.72 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 37 0.4 38 0.4 39 0.45 4 -0.62 40 0.45 5 -0.62 6 -0.62 7 -0.9 8 -0.9 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 4 5 6 8 26 cation 6 11 15 17 20 22 24 rings 6 12 16 18 21 23 25 rings 6 3 4 9 10 13 14 rings 6 5 6 13 14 19 26 rings 26 0 0 0 0 0 0 0 1 177