15603199 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 17 16 9 8 8 8 8 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 2 2 2 2 3 4 4 7 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 16 16 17 18 18 19 20 21 21 22 22 24 24 24 17 5 6 8 11 23 16 24 13 13 26 12 14 15 13 17 18 12 25 27 19 28 20 29 19 20 21 22 30 31 32 23 33 23 34 35 36 37 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 11 2 25 12 27 9 2 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 1.3409 0.3694 6.116 -6.0044 0.1758 0.7268 1.4994 1.5933 -2.6602 3.0673 -1.0515 -1.4885 1.993 -2.6885 -3.7558 -4.9082 2.852 4.2797 -3.8125 -4.8799 3.8886 5.316 5.1206 -7.0894 -1.5432 2.0095 -0.933 -1.8425 -3.7725 4.4464 -3.8286 -5.6969 3.7528 6.2758 -7.5178 -6.7995 -7.8745 2.1238 -2.9621 2.6485 2.0958 -3.5554 -3.8191 -0.8865 -1.7595 -0.3087 0.0906 -2.0796 -1.1517 -0.874 0.9731 -0.7827 1.3071 1.4524 -0.4362 1.7809 0.0251 2.3223 0.4336 1.813 1.5493 -2.284 -1.646 -0.9754 1.3595 -1.7818 -1.5082 2.7787 -0.4062 3.3997 0.0376 0.6713 1.3417 2.3116 -0.9143 0.2025 0.6569 -0.0189 1.5175 -0.9185 -1.8057 0.366 0.4936 -0.338 -0.2049 0.6723 -0.6853 1.0428 -0.2281 0.149 -0.4161 0.0663 0.8707 -0.4003 -0.0777 0.4047 0.3328 -0.7674 -1.1482 1.2994 1.5915 1.6062 -0.6559 0.1215 1.3004 -0.9686 -0.1277 0.7231 -0.2723 -1.8031 -0.802 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00EE15FF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.9163 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.541 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17617377277813003082 11135609 127 18120358871350272421 11370993 70 18411985788225576896 11763715 3 16896533576656419814 12107183 9 18336254688102675922 12633257 1 15791740723500319727 12769317 202 18340480080495252361 12788726 201 17393343412656570138 13103583 49 12396573001659927495 13402501 40 18407759227074758069 14117953 113 18334860498072759532 14251764 30 9007064568925334528 14251764 38 18264495168214078021 14767858 380 18200579394241669183 14931854 50 17988648479778405585 15003188 8 18334573559638912036 15238133 3 18114470058543223708 1813 80 11527944539208932003 20028762 73 18129942261494202446 20157964 124 18339079285981599077 20511986 3 18270949215533165645 20554085 129 18130488791164841088 20567600 254 18334857208185091683 20715895 44 18409729543295073441 21033648 144 18187356632450314431 21298829 104 18339364068047009661 21401589 2 18340218486837908963 21403212 168 18261945255137466314 22950370 63 8862948285695790386 23559900 14 18199474272395353479 23845131 108 18186239520210642123 245318 6 17969520361920812604 2838139 119 18272646900441565028 335352 9 18411141308373538918 3472631 163 18342457028319373703 351380 3 9151174250942683769 44880168 125 13695851645870692288 474 4 18335986380983848507 5104073 3 18115035104546226347 56633871 153 11241969287376163401 6327066 14 18411417353815339388 6328613 192 18263093257489398220 67856867 119 18265329517578721267 7970288 3 9367347033035725857 9981440 41 18336550507589946115 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 463.9 14.34 3.79 1.06 9.09 2.84 -0.07 -14.39 0.1 -1.54 0.25 0.06 0.22 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 966.064 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 87 85 7 73 37 99 67 75 57 104 81 25 123 93 27 79 35 65 20 115 74 114 91 113 66 121 45 107 82 88 32 33 64 124 39 68 83 119 97 86 50 101 122 78 34 63 56 89 111 94 13 80 72 61 98 108 26 38 52 90 116 70 55 60 84 46 95 28 40 120 29 24 76 106 77 96 49 43 58 71 31 59 105 103 69 14 109 21 23 110 118 17 15 92 100 117 8 112 4 41 102 30 42 36 19 54 22 51 18 10 44 5 47 53 6 12 62 11 3 9 2 48 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.18 10 0.09 11 -0.17 12 -0.18 13 0.72 14 -0.15 15 -0.15 16 0.08 17 0.18 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 0.28 25 0.15 26 0.42 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 5 -0.65 6 -0.65 7 -0.57 8 -0.79 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 10 17 18 21 22 23 rings 6 9 14 15 16 19 20 rings 24 0 0 0 1 1 0 0 1 2