4146698 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 43 44 16 16 8 8 8 8 7 7 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 10 11 13 13 14 14 15 15 16 17 18 18 18 19 20 20 20 21 21 22 22 22 23 24 24 24 11 12 21 23 14 20 16 18 19 23 9 10 12 12 19 11 13 14 25 26 15 17 27 28 29 16 30 17 31 22 32 33 21 34 35 36 37 38 39 40 41 24 42 43 44 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 41 42 43 44 -0.1634 4.9035 1.3173 -5.2442 2.6564 4.5366 -0.4899 1.7437 -1.7512 -0.3159 -1.7735 0.4957 -2.9264 0.078 -2.9249 -4.0946 -4.0956 -5.1124 2.4747 1.7309 3.1037 -6.3358 5.3529 6.8347 -1.1989 0.4919 -2.969 -0.6895 0.1867 -2.8895 -5.012 -4.237 -5.0281 2.6845 0.9973 1.8738 2.7185 2.8397 -6.2732 -7.2447 -6.4414 7.0324 7.3396 7.2297 1.0377 1.0059 -2.7458 1.1982 0.8424 2.0703 -1.548 -0.7755 -0.9765 -2.984 0.4236 -0.6264 -1.6362 -3.3617 1.1702 0.4976 -0.8958 2.5306 0.3584 -3.076 0.9636 2.8762 1.7368 1.9147 -3.5418 -3.2835 -2.7127 -3.0437 -4.4504 2.2451 -1.4132 2.6406 3.2204 -2.5785 -2.7238 -4.1564 1.9806 0.3816 3.8978 2.7818 2.1861 2.3696 0.9454 2.5771 -1.0109 -0.5114 1.1707 0.1928 -2.6931 1.8788 -0.6751 -1.2884 -0.4292 -0.5745 -0.5634 -1.0036 -0.0812 0.8434 -0.3611 -0.0133 0.1258 0.6846 -1.5768 2.4893 -0.3396 1.5064 1.0286 1.2012 -0.9034 -1.2545 0.0456 1.5586 0.9098 -0.5041 0.3997 1.337 -0.1624 2.6848 3.2209 2.5878 -0.2168 0.5496 1.8916 0.903 2.3501 2.1766 1.165 0.4261 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003F460A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.4488 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.51 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18125999361162769133 10042902 136 8214144057688444281 10674148 151 18407758145897455864 10692045 39 18339075996068597762 11135609 201 18059864956854402227 11954058 11 11530779118744715241 12422481 6 17604416393462364452 12623949 98 12829500233245186280 12633257 1 18116419535672467652 12644460 14 17826252713264284723 12788726 201 17321290212275077838 12839892 36 17749391519843038691 13140716 1 18189059686147565283 13402501 40 17846215587764577448 13955234 65 18051706451469269995 14178000 29 8646763387505547495 14178342 30 18260555562586622407 14251740 57 10665240271014010996 14251764 30 11097847497824686448 14466204 15 18408603669105559893 14739800 52 18271239413894436113 14840074 17 16950829410908600410 15420108 30 18412257320754203591 15475509 35 16011308656419511987 15537594 2 16226868083081194880 1813 80 16515673447889897054 19438510 23 18201165368981975505 20600515 1 18264212572499330252 21033648 29 18341907306480491812 212916 134 18408884074734945678 21421861 104 17825398383859857011 21475661 188 18059852895864158584 23379529 103 8429724190678358965 23559900 14 17912933781834563687 25147074 1 18337387146482601455 2838139 119 17560509720575197280 2916195 48 18060701722977130060 3411729 13 18337954489253584523 5104073 3 18335711494750675403 58807428 26 18113896070149356782 9841814 1 17536325739026221315 9981440 41 18408046221384826019 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.17 13.32 3.83 1.86 3.28 2.57 -0.25 -16.85 -6.93 -0.98 -2.5 2 0.1 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 939.546 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 63 87 91 107 100 109 40 105 36 106 37 2 80 16 55 46 89 28 5 114 71 88 19 99 113 22 64 112 58 48 68 53 57 60 30 61 98 76 84 54 45 96 34 33 41 44 103 90 29 3 51 97 74 95 110 73 42 31 13 56 49 72 35 102 27 38 47 92 65 94 14 86 39 67 52 66 21 50 78 115 77 4 10 79 69 26 62 104 20 12 82 11 101 70 111 93 83 108 75 59 17 8 32 9 24 43 6 85 81 7 18 23 25 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.24 10 0.37 11 0.1 12 0.64 13 -0.15 14 0.28 15 -0.15 16 0.08 17 -0.15 18 0.28 19 0.72 2 -0.37 20 0.28 21 0.29 23 0.65 24 0.06 27 0.15 3 -0.56 30 0.15 31 0.15 4 -0.36 5 -0.57 6 -0.57 7 -0.52 8 -0.66 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 7 9 11 12 rings 6 9 11 13 15 16 17 rings 24 0 0 0 0 0 0 0 1 1