54702899 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 17 17 8 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 13 13 13 14 14 15 16 17 17 18 18 19 19 16 21 12 31 10 20 10 13 14 20 32 33 9 10 12 11 22 23 16 17 15 20 24 25 15 26 27 18 19 28 21 29 21 30 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 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 33 -2.3701 -4.875 0.4807 0.6701 2.378 2.4895 4.4984 0.4379 -0.9407 1.2003 -1.9291 1.0375 3.3025 3.0419 2.3702 -2.6185 -2.1512 -3.5297 -3.0622 3.3211 -3.7516 -1.3114 -0.8776 2.8861 4.3134 4.0465 2.8334 -1.6364 -4.0681 -3.227 1.1057 5.2594 4.6432 0.3446 2.1279 -3.4495 0.5011 2.2855 -0.0933 2.7942 -1.4832 -1.6442 -0.2654 -0.6879 -2.3085 1.0491 -0.9804 -2.0533 0.2422 -0.7473 1.1129 0.1237 2.0778 1.0538 -2.6603 -1.5975 1.5237 0.7003 -0.7707 -2.7307 -1.4715 1.8391 0.0644 -3.8717 2.6224 3.5286 -2.8427 1.5744 1.0178 -1.6788 1.1073 -0.355 0.3785 -0.3922 -0.9642 -0.8737 -0.3592 0.4888 -0.7585 0.5468 0.9717 -1.1374 1.0167 -0.5397 1.6144 0.3487 0.8362 -0.7684 -2.055 -1.6532 -0.9996 0.8974 1.6809 1.6416 -1.1451 2.6872 1.6305 -0.2707 1.0635 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342B33300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.4276 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 10042902 136 12035720982221802704 10165383 225 18042711471005700110 10366900 7 17895483514072398163 10382601 240 18040991852411132200 10498660 4 15840980058585664513 11640471 11 18059565867625972831 12390115 104 18119256297009848732 12549972 3 16808402874628887589 12633257 1 18041842800979972803 12788726 201 17702929470590390007 12824470 246 12540705816455509221 12892183 10 18188789279232634609 13134695 92 17830718873081857726 13140716 1 18333726914384761346 13464514 151 18270967955192500048 14142880 1 18267020733975982165 14178342 30 17895765121950430763 14251764 38 17270302534233673200 14251764 75 18271824435632609497 15238133 3 18050302374582140248 15342168 16 18343025467362493733 15475509 8 18057335990064163118 16945 1 18118672240980603254 17980427 23 17630015227749701178 1813 80 17339572483716207566 18186145 218 18410013256165646630 19049666 15 16881313668252290503 20510252 161 17254267346853047410 21033648 29 17313380072727864605 21041028 32 17761775061883039330 21503847 285 18201167546340411776 21731228 192 18260833751602173546 21756936 100 18128541646762331696 21864079 5 18202850950071569625 22122407 14 18054525620974275897 22182937 141 18196377145892344928 23559900 14 16443904929934836783 2748010 2 17749660818814318806 283562 15 17832978730591969146 2838139 119 17488456572139884976 392239 28 17978804720137191747 469060 322 17752762713046711519 474 4 18341608200710127195 495365 180 17970884735696779871 5262128 65 10375870779378029479 5895379 119 16914269364304383344 633830 44 18343867723186377044 7615 1 17987495092180484847 81228 2 17538852781587027014 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.34 8.05 2.99 1.88 2.34 0.01 0.98 6.91 -2.65 -3.03 -1.34 1.86 0.16 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 855.133 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.5 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 86 153 163 113 72 166 121 40 85 119 62 104 154 71 92 37 110 158 146 105 88 122 16 120 165 100 87 39 159 49 149 136 164 15 89 43 141 68 117 142 96 56 81 152 101 76 42 54 145 130 150 97 118 66 95 155 67 36 59 124 132 114 14 139 12 33 50 58 25 123 8 74 156 151 127 148 69 46 47 126 31 55 116 28 143 83 161 157 162 144 84 135 18 108 52 167 82 26 7 147 51 21 112 79 9 111 115 34 138 73 98 78 41 29 64 93 4 13 99 129 103 22 65 23 134 45 106 6 44 38 80 137 30 61 60 94 102 91 20 11 107 17 140 32 75 90 27 131 63 125 3 128 5 109 77 35 19 10 48 70 2 133 24 53 57 160 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.18 10 0.62 11 -0.14 12 0.08 13 0.36 14 -0.04 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.57 21 0.18 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.37 33 0.37 4 -0.57 5 -0.57 6 -0.47 7 -0.8 8 -0.12 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 donor 6 11 16 17 18 19 21 rings 6 6 8 10 12 14 15 rings 21 0 0 0 0 0 0 0 1 9