27020 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 35 35 35 35 8 8 8 8 8 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 2 3 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 18 18 19 19 20 20 21 21 22 23 24 25 26 26 29 22 23 24 25 10 17 15 16 17 27 36 28 37 11 12 13 14 18 15 19 16 20 17 21 22 23 26 32 24 30 25 31 29 33 27 28 27 28 29 34 35 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 2 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 2.2199 -2.2203 5.3534 -5.3537 -0.0002 -0.0002 -0.002 4.7128 -4.7136 0 0.0004 1.2587 -1.2588 0.0004 1.1806 -1.1808 -0.0002 0.0008 2.526 -2.5262 0.0011 2.3358 -2.3362 3.6781 -3.6784 0.0014 3.583 -3.5834 0.0017 2.6113 -2.6114 0.0007 0.0013 0.0018 0.0022 4.4575 -5.4796 -4.1359 -4.1368 0.3798 0.3811 1.3801 -2.1637 3.5731 -2.5128 -2.5116 0.663 1.7921 -0.1791 -0.1788 2.9989 -1.5241 -1.5239 2.7439 1.7697 0.3624 0.3631 4.2199 -2.3056 -2.3055 -0.4193 -0.4187 2.9887 -1.7529 -1.7526 4.2056 1.4066 1.4075 0.8333 5.1568 2.9965 5.1427 -3.4093 -1.9584 -0.7277 -0.7245 0.8546 0.8511 1.6304 -0.3826 2.3714 -0.0229 -0.0232 0.3551 -0.6245 0.2865 0.286 0.0515 -0.0925 -0.0924 1.4839 -2.0104 0.5655 0.5646 -0.5975 -0.201 -0.2002 0.4642 0.4636 -2.6949 0.079 0.0793 -1.9925 0.8588 0.857 -2.5581 -0.0523 -3.7815 -2.5425 -0.301 0.2083 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000698C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.5255 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.119 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18343308047216587889 10165383 225 16683200257181642124 10940486 97 18339644572007053831 1100329 8 18198624521715811066 12035759 4 18118717432958463804 12422481 6 17973415949120015640 12788726 201 17897162425251550738 13004483 165 18261949644187581458 13140716 1 18342451560937535714 133893 2 17681828849650887747 13681431 1 18115884042648234956 14223421 5 18196371425355083274 14790565 3 18052541259883139568 14955137 171 18193863606308038106 15131766 46 15121498235572191762 15664445 248 18266201550521098684 1601671 61 18410857697816672547 17980427 23 18060138769419467855 1813 80 18113900476411028688 18336668 15 18337670944034182345 20028762 73 14957174405645559038 20600515 1 18412271644016455055 20642791 178 18047760574218182717 20739085 24 18336837479944907906 21033648 29 18272358742854497241 21285901 2 18265328413492155303 22907989 373 18044942264297786940 23366157 5 17901095644595511427 23419403 2 18124848360923541220 23559900 14 18049151469914036859 3178227 256 18337688464297975363 3380486 145 18408317791802675415 350125 39 18196658393816368786 4409770 3 17973424534510888679 46194498 28 17824528902417873791 469060 322 17459767912134981720 6443956 14 18340770437369255707 7399639 24 18339349796001767978 81228 2 18045238058447561522 9981440 41 17049016769747049154 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 591.23 7.61 6.09 1.63 0.01 1.4 0.51 -6.16 -2.7 0 2.57 0 2.25 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1291.522 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.7 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 37 1 -0.11 10 0.71 11 -0.14 12 -0.14 13 -0.14 14 0.09 15 0.08 16 0.08 17 0.63 18 -0.15 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 0.11 23 0.11 24 0.11 25 0.11 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.11 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 -0.11 5 -0.43 6 -0.17 7 -0.57 8 -0.53 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 5 10 11 14 17 rings 6 11 14 18 21 26 29 rings 6 12 15 19 22 24 27 rings 6 13 16 20 23 25 28 rings 6 6 10 12 13 15 16 rings 29 0 0 0 0 0 0 0 1 5