782034 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 16 17 18 18 18 13 37 15 18 5 6 9 7 8 10 7 19 20 8 21 22 23 24 25 26 11 27 28 12 29 30 13 14 31 32 33 16 15 34 17 17 35 36 38 39 40 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 1 2 1 1 1 1 1 2 1 1 2 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 1.8613 3.1337 -1.0647 -3.7111 -1.317 -2.2665 -2.5095 -3.4592 0.0708 -4.8475 1.3341 -5.1827 2.1646 1.6492 2.8158 3.3311 3.6566 4.3411 -0.4631 -1.5122 -2.516 -2.0869 -2.6525 -2.2614 -3.2719 -4.3407 0.2594 -0.1662 -4.6672 -5.728 -5.2454 -4.4612 -6.1591 1.0131 3.9949 4.5771 2.5569 5.219 4.3004 4.4365 -2.855 2.2547 -0.6206 0.1532 -0.1842 -1.2427 0.7769 -0.2823 -1.5392 1.0705 -0.9003 1.4436 -1.5919 0.3869 0.9936 -0.9852 0.3075 2.8146 0.3518 -1.048 -2.1722 -1.5036 1.0227 1.7083 0.5796 -0.8042 -1.8386 -2.4566 1.9799 0.5773 0.5601 2.1453 1.9399 0.9303 -1.5089 0.7188 -3.1684 2.2464 2.9278 3.8203 0.9724 -0.6605 -0.7682 0.1016 0.6106 -1.3374 0.6692 -1.2776 -0.8224 0.157 -0.3101 1.5911 0.5616 -0.7252 -0.2597 1.0273 0.6166 -0.1462 1.038 1.2617 -0.8077 -2.3874 1.7265 0.1423 -1.9325 -1.6693 -1.8619 -0.2693 -0.4299 -0.2731 2.2355 2.0203 1.6213 -1.4192 1.7102 1.0166 1.5756 -0.4721 0.9425 -0.5685 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000BEED200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.718 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18113611314039197516 10465860 228 18410008840928833518 10498660 4 16988846094179132305 11640471 11 18272370888288572046 12236239 1 18273208695033011410 12390115 104 17899706949089029804 12403814 3 18410851019992132765 12633257 1 17821997718843689954 12644460 14 18114175324786016794 13583140 156 17896877647914396495 13675066 3 17385725751686193197 14251764 75 18268443505833001929 14739800 52 17628894997611289632 15342168 16 18334862761388168125 15475509 8 18342186514848243246 15775835 57 18341331188362835396 15842332 3 18199449069706550479 1813 80 17981892939257680350 18186145 218 18337668629194691375 19049666 15 16735212817578599502 19050596 39 18411133623933189123 19784866 34 18338234985146810016 20157964 124 18334568015563659141 20715895 44 17837768929440324073 21033648 29 16950553372748843077 21503847 285 18411706456790812406 21665062 11 18336547114449171860 21756936 100 18121789589006357476 2255824 54 18409726223559907022 22854114 111 18408038511427483566 23557571 272 15051151489905254207 23559900 14 17203051763922927527 283562 15 17179116818269783570 2838139 119 16269366474942493392 31174 14 18041840588892564022 3472631 163 17989210373560125773 34797466 226 14476664326951761953 38570 142 18265357129970868868 4409770 3 15819619544965504967 44154327 71 18343588425436546129 474 4 18335697273586235824 4990 188 13758067476999500663 5104073 3 18260827137215187018 59682541 52 10015292444531600305 633830 44 18412266176928931526 7615 1 18200290187590660935 76465 3 11097853021236713141 8272917 22 18335985276950438906 960060 61 9871456592079532369 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 348.73 9.84 2.44 1.26 7.35 0.47 -0.06 6.69 -2.13 -2.68 -0.14 0.7 -0.17 -2.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 717.695 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 202 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 74 85 67 54 40 12 63 29 76 46 66 64 35 73 58 18 77 59 55 72 82 49 47 9 79 44 48 51 50 83 15 81 36 39 32 84 4 43 19 30 11 13 42 80 22 10 75 34 78 27 16 14 20 25 68 31 38 17 21 69 7 3 71 6 5 70 65 45 61 37 60 24 2 53 23 28 62 26 41 33 56 57 52 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 21 1 -0.53 10 0.27 11 -0.14 13 0.08 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.28 2 -0.36 3 -0.81 34 0.15 35 0.15 36 0.15 37 0.45 4 -0.81 5 0.27 6 0.27 7 0.27 8 0.27 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 donor 1 2 acceptor 1 3 cation 1 4 cation 6 11 13 14 15 16 17 rings 6 3 4 5 6 7 8 rings 18 0 0 0 0 0 0 0 1 3