65270292 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 16 7 7 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 2 2 2 3 3 4 5 5 5 6 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 4 13 11 12 13 7 13 7 15 38 39 7 8 9 10 21 22 29 23 24 25 26 27 28 14 30 31 15 32 33 16 17 34 35 18 36 19 37 20 40 20 41 42 1 1 1 1 1 1 2 2 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 2 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 -1.3326 0.7803 -1.2655 -2.7525 2.0918 -3.6129 -2.5072 -4.9446 -3.9169 -3.1472 1.5119 1.5474 -0.511 2.1725 1.3476 3.471 1.4868 4.0838 2.0995 3.398 -5.3506 -4.8102 -3.0269 -4.2524 -4.6995 -2.9222 -2.2374 -3.9142 -5.703 2.2647 0.8336 2.6153 1.2941 0.2888 1.6944 4.0232 0.4783 1.9131 1.7519 5.0956 1.5661 3.8753 1.9308 1.1891 -0.022 1.054 4.6792 -0.9189 0.0883 -0.6757 -0.8427 -2.3481 0.3567 2.3097 0.9451 -0.8058 3.5609 -0.6784 -2.0117 -1.7571 -3.0904 -2.9631 0.3178 -0.7407 -1.0717 0.1615 -1.5542 -2.4366 -2.6183 -3.0911 -1.4145 0.9555 -0.002 2.0606 2.4826 3.8324 3.3865 0.2503 -2.1302 5.5178 4.8776 -1.6588 -4.03 -3.8033 1.2128 -0.2616 -0.4004 1.0878 0.041 -0.1546 0.2024 0.5912 -1.6665 0.1982 -1.2389 0.3208 0.0733 -0.5512 -0.5247 -0.0578 -0.4069 0.5801 0.2308 0.7243 0.3673 1.6773 -2.2644 -1.951 -1.9536 1.2676 -0.3505 -0.0482 0.3072 -1.7682 -2.0244 0.3354 1.3734 -0.5886 -1.5492 -0.1704 -0.7926 -0.5101 0.9811 0.9622 0.3416 1.2201 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E3F21400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.2419 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18052533562916746397 1100329 8 18123748918784829512 11056379 131 17834684795050147998 11265709 11 18339644429919360490 11578080 2 18040988510557922108 12553582 1 18339092475119452159 13004483 165 18122048806808347539 13083527 12 18342162401757416836 13140716 1 18122348140274970626 138480 1 18410012147858394576 13931106 250 17614276672085668052 13955234 65 18265901439486436281 14178342 30 17914344480494724291 14787075 74 17192640810832037773 15375462 189 18412830174553952063 15415430 10 18337669703105326746 15927050 60 17764312039330337790 19591789 44 17402616745058202426 20291156 8 18338520711903838290 20600515 1 17913497830666642136 20645477 70 18190450739917393187 20671657 53 18409446960232189431 21250096 35 18336260124602857159 21421861 104 18270418160323181657 21452121 199 18271796943382630953 21650355 55 18122622747762277952 2255824 54 18339932626678372524 23366157 5 18335429022656262461 23419403 2 17770460262907255073 23559900 14 18410567426984511593 25147074 1 18060146470412192353 257057 1 18265332815870679980 3091708 16 9285533468171576688 314173 41 18411429392334519423 6443956 14 18335700503238306980 6992083 37 18053962648933665505 7097593 13 18340220591445625977 7364860 26 18338800129628020480 81228 2 17840599093174447733 90316 7 18051702040025855368 9981440 41 17905042912835163457 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 395.52 7.91 4.55 1.09 4.91 4.52 0.15 -6.24 -0.61 -4.5 -0.4 0.56 0.02 -1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 803.064 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 45 21 36 27 58 53 26 79 67 59 40 35 4 42 75 19 77 52 41 56 71 37 32 44 68 12 65 13 38 8 25 49 74 51 69 48 14 83 80 54 23 29 31 28 76 47 30 73 62 7 60 72 63 15 22 66 78 81 3 34 50 43 64 9 5 2 55 61 11 33 70 39 82 17 16 6 20 18 57 24 10 46 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 0.18 11 0.51 12 0.37 13 0.46 14 -0.14 15 0.27 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.82 20 -0.15 3 -0.57 36 0.15 37 0.15 38 0.36 39 0.36 4 -0.51 40 0.15 41 0.15 42 0.15 5 -0.99 6 0.18 7 0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 5 cation 1 5 donor 3 2 3 13 cation 3 3 4 7 cation 4 6 8 9 10 hydrophobe 5 1 3 4 7 13 rings 6 14 16 17 18 19 20 rings 20 0 0 0 0 0 0 0 1 1