646525 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 16 16 8 8 8 8 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 2 2 5 5 6 7 7 8 9 9 9 10 10 11 12 12 13 13 14 14 14 15 15 17 18 19 19 19 20 21 22 22 23 23 24 3 4 7 10 21 24 16 20 20 8 11 16 11 33 34 12 13 15 17 25 18 26 17 18 19 16 27 28 29 30 31 32 21 22 23 35 24 36 37 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 -2.6926 5.7814 -2.9345 -3.1942 2.0027 3.4554 -0.9692 -0.2618 -0.8689 -3.1255 -0.2936 -3.3873 -3.2096 -3.8176 1.0225 0.9816 -3.7333 -3.5557 -4.189 3.2309 4.2177 4.0365 5.2381 6.2661 -3.3215 -3.0048 1.8685 -3.9354 -3.6188 -3.7218 -3.8523 -5.2753 -1.8715 -0.3157 3.1116 5.3433 7.2786 -1.5727 0.3333 -2.1829 -2.1446 -0.1111 -1.5534 -1.6096 -0.4965 -3.9857 0.1184 -2.7652 0.7957 0.792 2.8204 -2.3829 -0.9758 2.1468 2.143 4.2644 -0.4769 0.5934 1.7995 2.5643 1.8859 0.2932 0.2849 -3.0496 2.6635 2.6568 4.7752 4.7778 4.3713 -4.125 -4.8362 2.1497 3.5614 2.2278 0.018 0.6325 1.3131 -1.2175 -0.3167 0.7458 -0.1092 -0.1571 -0.121 0.0521 -0.1606 -1.1388 1.2706 0.1072 -0.2546 -0.2478 -1.1113 1.2981 0.1369 0.2016 0.0347 -0.5534 -0.5197 0.0971 -2.0997 2.2091 -0.3393 -2.0458 2.2538 0.9857 -0.7702 0.2179 -0.0493 -0.1627 -0.9937 -0.9271 0.259 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009DD7D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.247 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17618503628380130063 10670039 82 18264503934859781076 10937287 8 18340206276377462119 11135609 187 18337660916193576781 12107183 9 18191012427462036794 12390115 104 18340217340192156724 12422481 6 17603861170698714020 12596602 18 17385999649839505714 12788726 201 18194948854540126771 12978246 48 18335145344556618340 13103583 49 11458709344148017629 13140716 1 18263648359556549931 13583140 156 17095237012372750240 13911852 28 8789440415095816433 13965767 371 17896603881850068540 13994607 96 18131071541286930173 14142880 1 18334856113316513357 14251764 38 18411419514215563812 14251764 75 17912654501586531073 14347329 18 18412539912538481960 14429114 114 18050286174704945748 14508225 48 17551500472457877271 14739800 52 18126263450491083400 14790565 3 18409731768499420436 14848178 96 18269834216290100728 15021287 119 17385719232206023628 17780758 139 12324235049078225676 17834072 32 18337954493490685316 17844677 252 18336834203533609926 20715895 44 18194679255147658560 21033650 10 18118708701769712830 21279426 13 18272379625164708006 21388113 180 18045213834948927437 21401589 2 18335709299848391881 22950370 63 9078822017879403328 22956985 138 16167798194446388995 235170 7 15123786267165443336 23559900 14 17987522524865072286 27216 239 18334021566779636937 283562 15 18337667616131425123 3117164 225 18188763951847654098 350125 39 18340208595892047113 474 4 18196085539304125619 508706 21 18057029414581254144 5104073 3 18186794795304483450 57724786 102 18053952757581557393 6034566 193 18200040534412164553 6299153 45 18336819794134551762 6327066 14 18336541617160584885 633830 44 18271242699348933558 636775 72 17978791539680021672 7288768 16 18114751434529912673 7808743 9 18412262843628186152 9981440 41 18409448055586364323 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 463.19 12.95 4.6 1.04 16.86 0.22 0.09 13.02 0.74 -4.37 -0.18 -0.89 0.16 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 986.105 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 121 96 169 109 135 155 99 9 112 28 81 71 103 33 150 64 18 161 118 152 10 140 108 57 131 116 56 97 132 76 73 75 65 126 48 160 5 104 165 134 89 4 172 62 3 53 6 174 166 12 21 144 25 13 139 130 159 149 137 39 16 45 91 125 113 60 17 93 2 141 67 49 79 106 173 120 122 94 95 30 74 87 61 46 133 23 40 119 117 41 19 7 163 167 11 90 151 92 27 36 77 24 68 157 153 138 14 110 123 100 22 70 143 88 156 8 31 20 32 102 86 168 69 29 127 83 59 164 107 85 158 128 72 78 54 148 51 170 37 124 142 63 66 26 42 35 47 80 52 38 146 136 129 43 111 55 15 154 98 44 115 84 50 171 34 105 147 145 82 162 114 58 101 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 1.29 10 -0.01 11 -0.07 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 0.35 17 -0.15 18 -0.15 19 0.14 2 -0.08 20 0.81 21 -0.05 22 -0.15 23 -0.15 24 -0.11 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 33 0.4 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.65 5 -0.21 6 -0.57 7 0.58 8 -0.71 9 -0.88 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 9 cation 1 9 donor 5 2 21 22 23 24 rings 5 7 8 11 15 16 rings 6 10 12 13 14 17 18 rings 24 0 0 0 0 0 0 0 1 3