66868 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 7 7 7 7 6 6 6 6 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 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 23 24 5 7 26 6 8 27 16 18 17 19 9 10 9 11 12 14 13 15 25 12 28 13 29 30 31 16 32 17 33 21 22 20 23 20 24 34 23 35 24 36 37 38 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 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 34 35 36 37 38 0.4127 -2.1747 1.9998 -0.3861 -0.5809 -2.6683 1.6706 -3.0927 -1.9187 0.1258 -3.9618 1.4517 -4.2271 2.8744 -2.8198 2.9766 -1.6035 2.5876 0.4912 1.9609 4.3085 -1.3683 4.0091 -0.0671 -2.5014 0.2603 -1.2722 -0.3473 -4.6424 2.2278 -5.1478 3.7914 -3.6887 2.5171 5.2603 -2.1443 4.7259 0.4454 1.9875 0.3925 -0.3778 -1.9246 2.9233 1.635 2.5349 -0.5912 2.8279 4.1923 1.4388 3.9625 0.0492 1.9486 -1.9662 0.4787 -2.5325 -1.6106 -2.8849 -2.7931 -0.1129 -3.944 -1.4132 -4.2203 3.7439 1.01 0.2196 5.1539 2.2175 4.7042 -0.4354 2.5231 -2.6086 -3.7211 0.379 -4.6724 -2.2112 -5.1599 0.006 -0.2463 0.026 0.0321 -0.1226 0.0877 -0.0864 0.0504 -0.0962 -0.2938 0.535 -0.2673 0.5104 -0.0385 -0.1761 0.0824 -0.1753 0.1562 -0.0303 0.1349 0.2585 -0.3668 0.2999 -0.2798 -0.1811 0.1931 -0.6654 -0.4181 0.8524 -0.3698 0.8062 -0.1169 -0.3097 0.2265 0.3309 -0.548 0.4195 -0.3689 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001053400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.3645 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 17905046945951599104 10708813 3 18341622485908679225 10967382 1 18410573950791732256 1100329 8 18338517563639595012 11513181 2 17842848986413064278 12038231 1 18410854382107214248 12553582 1 18410007711062492164 12645989 146 18199466562934748183 12838862 33 18266157492272334976 12838863 1 18049129251684457951 12978246 48 18266178524842715241 13122387 1 17906170650792309448 13140716 1 18410575127623301643 13402501 40 18266741281374901761 1361 2 18410852153805119441 138480 1 17186440140365795151 14114207 22 16102106506412955283 14114211 80 18126313911149005695 14117953 113 18267019466501856517 14178342 30 17908410704060987720 14251757 5 18266199308822833870 14725015 67 16460231346478594329 14765038 42 18200051597957645384 14784336 7 17988073517903685961 14790565 3 18338530659433627028 14931854 50 16680626901434563677 14940714 1 9270089736168445420 15328829 1 15826949585662901159 15403338 16 16952796256358193347 17093844 170 17833822781722198824 19319366 153 17894639175347626018 19591789 44 18410576145525275788 19930381 70 18265895757481729243 20775438 99 17119680444823667471 20905425 154 17692535515751072839 21796203 349 18046946794397303480 21857420 4 15599393065786348861 22113638 7 18410569608632582653 238918 7 17910935964885605194 3882209 13 17549500405035459838 5309563 4 18337116644656507273 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.98 6.72 6.5 0.66 0.09 0.09 0.01 0.02 1.1 0.04 -0.92 -0.08 0 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1085.739 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.6 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 -0.11 16 0.42 17 0.17 18 0.17 19 0.42 2 0.03 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.14 25 0.15 26 0.4 27 0.27 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.62 5 0.1 6 -0.2 7 0.1 8 -0.2 9 -0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 cation 1 1 donor 1 2 cation 1 2 donor 1 3 acceptor 1 4 acceptor 5 1 5 7 10 12 rings 5 2 6 8 11 13 rings 5 3 16 18 21 23 rings 5 4 17 19 22 24 rings 24 0 0 0 0 0 0 0 1 2