51645337 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 16 8 7 7 7 7 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 1 1 1 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 14 14 15 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 11 17 13 7 9 13 5 16 18 6 19 8 12 24 11 14 10 25 26 11 27 28 15 29 30 16 17 31 34 35 36 32 33 37 19 20 21 22 38 23 39 23 40 41 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 3 8 12 24 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 -5.125 0.4871 -1.3838 2.3359 3.0294 4.2593 -2.4361 -3.5975 -1.8513 -2.7276 -3.7233 -2.8719 -0.0086 -4.6929 -1.7025 0.9029 -5.596 3.0977 4.328 2.8381 5.3854 3.9009 5.1517 -1.9921 -2.4349 -1.0627 -3.2198 -2.1 -3.6386 -3.3292 -4.8142 0.8121 0.7409 -0.9838 -2.0641 -1.1821 -6.5079 1.8683 6.3593 3.7504 5.9569 -1.8762 0.6693 0.5203 0.569 1.6993 1.5086 0.6801 -0.2355 0.3851 -0.8597 -0.9173 2.144 0.5589 -0.5296 3.0432 0.474 -1.4016 -0.3854 0.2392 -1.6885 -0.4566 -2.3718 -1.7691 0.3736 1.2869 0.3484 -0.8332 -1.7586 2.2504 2.4879 -0.119 -0.4897 1.3122 3.1176 4.0582 2.6991 -1.7841 -2.155 0.003 -3.3918 -2.3273 0.8054 -1.102 0.2738 0.8012 1.0157 0.5509 -0.7721 -0.4678 1.6675 1.8385 0.7278 -0.8712 0.0225 -1.3394 -1.2171 1.2217 -0.7704 0.1911 0.0402 -0.2281 -0.5639 -0.8293 -0.9949 -1.728 1.8924 2.4175 2.8169 1.7991 -1.6487 0.0644 -2.3338 1.7313 1.9064 -0.396 -1.4147 -2.1164 -1.2068 -0.0994 -0.6966 -1.1743 -1.4659 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03140B9900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.5282 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18260269646460506626 10498660 4 16588029004587658564 11089746 13 14418136236162215630 11405975 8 18268709411584139976 11552529 35 17058359525874934503 12107183 9 17270061409899253515 12236239 1 16845578633710239242 12403259 118 14405191681568250923 12596602 18 16200431386073296138 12623949 98 18131083661342099639 12633257 1 16272211929066547791 12788726 201 17895182273978009945 12916754 54 18273214175042094017 13103583 49 16702030815774154051 13167823 11 17846501430400631315 13533116 47 17846217799350364283 13544653 18 18342741831790334345 13675066 3 10879991380239973882 13782708 43 18335984182161397178 13944108 23 15665610951537909940 14341114 328 16200160927856257583 14573314 32 18334293154124356174 14840074 17 18272091638595889119 15475509 8 18334570219235576133 15880784 105 18131071558408751043 15961568 22 17604431928945364988 17349148 13 17167863062543581021 17844677 252 18273498970102630784 17857418 61 17704071793681986378 17870717 6 17894349986709871663 1813 80 17632309994078845656 19377110 9 16487245600054242210 200 152 18060699498494988915 20645477 70 18343579634186818466 20871999 31 17895197666502118268 21033650 10 16878788179905039684 221357 26 18411979143905732714 22393880 68 18262797346383735222 22849339 104 16733277845145349467 2297311 6 18114185246234271423 23503953 91 11959721698636852290 23557571 272 18186798084432280172 23559900 14 17895474846638672933 23569914 152 17474358311630368095 23596394 208 18335980891952373154 23598288 3 16558476275132485529 239999 70 18261671567025718242 268830 7 15338823301117552096 2838139 119 12107777519624052231 2871803 45 18335136488259778818 2916195 48 9079119951503303087 312423 11 17917724486823849288 34797466 226 17822860891015937781 351380 3 17060340738121369695 44062 13 18195244412497478999 46194498 28 18335700581096604668 465052 167 17632581569387690766 5104073 3 18200870678337939752 5281201 14 18410013217616793116 5283173 99 17821717317814804421 59755656 215 18187641376240093311 59755656 520 18122905322921373901 7399639 24 18268132310030275184 9709674 26 18334293158430022208 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 451.39 13.06 2.41 1.46 3.84 0.83 0.29 -7.13 -2.75 -0.37 -0.72 -0.87 0.02 1.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 968.891 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.5 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 2 53 59 79 50 68 24 13 62 23 6 3 54 82 40 67 5 19 18 77 9 22 10 49 64 80 71 16 39 44 1 57 66 28 65 27 35 14 38 72 76 33 7 52 17 70 45 63 51 20 56 78 32 37 46 43 31 48 30 58 41 60 21 75 47 29 74 11 4 69 81 26 61 55 73 8 36 12 34 25 15 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 10 0.18 11 -0.14 13 0.57 14 -0.15 16 0.32 17 -0.11 18 -0.15 19 0.23 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.66 31 0.15 37 0.15 38 0.15 39 0.15 4 0.31 40 0.15 41 0.15 5 -0.42 6 -0.23 7 0.48 8 -0.18 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 15 hydrophobe 1 2 acceptor 5 1 8 11 14 17 rings 5 4 5 6 18 19 rings 6 18 19 20 21 22 23 rings 6 3 7 8 9 10 11 rings 23 1 1 0 0 0 0 0 1 1