68839747 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 35 8 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 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 12 5 6 8 6 7 9 11 18 19 20 21 22 10 23 10 24 25 26 27 28 13 14 15 29 16 30 17 31 17 32 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 6.5772 0.559 -3.7244 -1.5896 -4.5481 -2.3602 -0.1308 -4.3182 -2.1835 -3.5477 -4.593 1.9221 2.5658 2.6662 3.9535 4.0539 4.6976 -5.5702 -4.1538 -1.8953 0.0054 0.2293 -5.3796 -1.5965 -4.0098 -3.5894 -5.2052 -5.0248 2.0536 2.1699 4.4406 4.6189 -0.2888 -0.0604 -0.3199 0.8032 -1.476 -0.2782 0.8477 0.7198 1.8429 1.801 -2.6009 -0.1127 0.7014 -0.9794 0.6493 -1.0316 -0.2173 -1.1436 -1.8659 -1.0895 0.5756 1.8731 0.6983 2.691 2.61 -2.9864 -3.429 -2.2547 1.394 -1.6158 1.2891 -1.7125 -0.2324 0.3386 -0.343 -0.2036 -0.8 -0.6311 -0.511 0.3727 0.5121 0.8004 0.2311 0.2089 -0.7231 1.0096 -0.8541 0.8784 -0.0534 -1.0203 -1.7468 -1.1867 -1.5664 -0.3545 0.6053 0.8544 1.3587 0.4404 -0.1398 1.1762 -1.3818 1.7372 -1.5857 1.5099 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A694300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.3036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17703778185865380121 10595046 47 18409732872279609316 10616163 171 18411982459895448007 10912923 1 18334012774775918616 11045515 52 17749384880198340861 11046707 91 18411415133580673039 11287383 113 17846778520975245104 11315181 36 18410012151984712732 11545043 162 17632576037395758858 11552529 35 13613655510931246597 12091667 2 17240484684983347204 12107183 9 17617094703160056656 12236239 1 18408323276940012716 12596602 18 18341612633654719680 12616971 3 17968107412111484973 13167823 11 18410009931613182278 13288520 33 18413107277738927335 13631057 29 18336263552229586595 13675066 3 16845287237475151516 13862211 1 17821722811594667386 13911882 115 17989215841127334038 14251732 16 18341891948447431600 14251740 79 17459191940321040539 14576447 43 18186796998353959514 17834072 33 18334296474519282196 17844677 252 17346880065621593040 18915474 69 18261109694497294687 18927931 339 18131914875427030391 19050596 39 18410573959450440137 19422 9 18408322172579503573 200 152 17676486133583454805 20281475 54 18335695014233088506 20645477 70 15864344697660601722 21033648 29 15553872296163300034 21054139 6 18187643635234817402 21065198 48 18337668616330446624 21267235 1 18409454716859074207 21426921 1 18412825755481153229 220451 1 18334581200849474514 22646028 1 18333447634009290036 2297311 6 17846786199627865892 23402539 116 18408039598154605300 23402655 69 17894907374211010108 23466295 7 16879931874442087307 23536379 177 18059858321214117260 23557571 272 17775010024737705840 23559900 14 18340757243493888865 300161 21 18334289834104398484 312423 11 18340214088701836781 351380 3 18338795723424357943 4214541 1 18413107238583366957 5104073 3 18273496796817329905 542803 24 18201719531543058728 573450 72 18411696548079896425 602551 16 17774714355110158734 67856867 119 18336265747063519276 7062679 117 18408887351584255618 7495541 125 17775000224223236152 77779 3 18342739589764658280 90127 26 16702294633591360296 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 349.92 13.97 1.84 0.96 10.59 0.53 -0.03 4.3 0.47 -3.22 -0.29 0.17 0.02 -1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 724.599 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 70 82 35 32 37 66 52 71 44 28 40 85 11 67 29 56 30 34 59 3 41 31 64 33 91 86 17 89 76 27 26 38 72 5 21 75 79 92 68 49 55 22 19 15 74 54 6 65 25 42 4 69 2 57 20 43 62 87 73 45 47 58 16 53 50 83 24 10 12 78 48 7 14 8 60 93 39 9 46 81 51 77 88 13 36 61 23 90 63 18 80 84 94 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.11 10 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.11 2 -0.36 20 0.15 23 0.15 24 0.15 25 0.15 29 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 4 -0.14 5 0.14 6 -0.15 7 0.42 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 11 hydrophobe 1 2 acceptor 6 12 13 14 15 16 17 rings 6 3 4 6 8 9 10 rings 17 0 0 0 0 0 0 0 1 1