24983162 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 9 8 8 8 7 7 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 2 2 3 4 5 5 5 6 7 7 9 9 10 10 11 11 12 12 13 13 13 14 14 14 17 17 18 19 19 20 20 21 21 22 22 23 24 14 15 15 16 6 9 23 8 8 23 10 11 12 15 17 25 18 26 16 19 20 16 27 28 18 29 30 21 31 22 32 24 33 24 34 35 1 1 1 2 2 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 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 -7.3589 0.3697 1.2071 -1.5614 3.0861 1.9129 3.0264 1.8817 3.4901 2.6822 4.7272 3.1116 -3.3669 -0.9429 1.3595 -1.9607 5.1565 4.3488 -3.7892 -4.2934 -5.1376 -5.6421 3.7573 -6.064 5.3974 2.4909 -0.973 -1.2104 6.1196 4.6831 -3.1045 -3.9896 -5.4672 -6.3639 4.7281 0.446 -0.7682 -0.4157 -0.9379 1.3165 1.7108 3.4638 3.0249 -0.0085 -1.0055 -0.3389 -2.3327 -0.3333 -0.4927 -0.6952 -0.6072 -1.666 -2.6628 0.0331 -0.4366 0.2962 -0.1735 2.3905 0.193 0.3927 -3.1182 0.5308 -1.2196 -1.9241 -3.6961 0.1245 -0.7201 0.5812 -0.2537 2.3819 -0.3658 -0.0935 -2.2088 1.7308 0.1212 -0.3929 0.4178 -0.2083 0.1162 -0.4308 0.6697 -0.4244 0.3456 -0.5463 -1.0298 0.596 0.6759 0.1289 -0.9324 1.3833 -1.1728 1.1429 0.6127 -0.1352 1.1089 -0.8477 -0.9357 -1.3212 1.1066 0.1339 -1.7696 2.3875 -2.1676 1.9503 1.086 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D367A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.1732 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18272355504449220655 10411042 1 18124032331045654470 10688039 33 18187644657178610236 10937287 8 17620470646524608568 11045977 3 18186524319233037467 11135609 127 18131339818277857961 11405975 8 18410296938708470811 11545043 162 17530970176673857955 12166972 35 17775287127811684338 12236239 1 17418369186278020895 12403259 415 17749101180464850685 12616971 3 18131630089109590655 12633257 1 18413105078346725014 13167372 99 18201160949735116041 13533116 47 18408324371666212123 13583140 156 18336270149172720003 13675066 3 17822295712428339067 13878862 14 18336528491439620917 13911852 28 18122623851854573454 14251764 38 18342179925715134281 15348495 7 18261398879620894579 15419008 47 17967812708915201413 15961568 22 14117509961386932410 17349148 13 17846787282038635483 17844677 252 18412267203710996801 18222031 100 18130795503986794854 192875 21 18273218573225482634 20157964 124 18341894108483451167 20511986 3 17631997715780726269 20715895 44 17986960648495005161 20832881 197 18114741521534656850 21033648 29 17749376079751925957 21033650 10 15266527095612926427 21065201 7 16877946057478239947 21304303 94 12107788450573991728 21315763 129 18411698751883558733 21315764 268 18408036304432050309 2132832 1 18059298660288247912 21792961 116 18115866305536174190 21859007 373 17677597701791021421 23559900 14 17676215683935460295 3004659 81 17561087981780716719 3411729 13 18187644782270530200 351380 180 18409165502525064119 4015057 19 18339635742002283289 4325135 7 14261342557472397467 4409770 3 15537889533191726006 474 4 18273217533743403642 5104073 3 18337684108810656107 67856867 119 18130218354443828507 8272917 22 18412546543972812958 8988823 20 18410572877134583751 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 449.1 14.99 2.62 1.27 21.01 2.24 0.13 -1.4 -1.86 -5.91 -0.24 0.84 -0.23 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 982.482 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 22 103 63 62 69 36 37 29 77 112 75 28 109 90 42 41 47 30 81 49 73 102 101 26 16 5 19 68 110 58 61 104 48 71 59 93 3 94 34 50 7 111 96 99 25 100 85 76 54 20 92 13 39 65 72 4 33 14 17 106 82 98 87 24 84 11 21 89 32 52 44 105 79 9 2 51 6 91 97 23 80 64 67 43 78 38 12 10 18 66 83 53 107 45 15 46 57 8 95 31 35 70 74 108 40 86 88 27 55 60 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.19 10 0.09 11 -0.15 12 -0.15 13 0.09 14 0.34 15 0.63 16 0.42 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.04 24 0.19 25 0.15 26 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 0.59 6 -0.42 7 -0.34 9 -0.02 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 3 5 7 23 cation 5 5 6 7 8 23 rings 6 13 19 20 21 22 24 rings 6 9 10 11 12 17 18 rings 24 0 0 0 0 0 0 0 1 2