10710820 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 39 40 8 8 8 7 7 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 24 24 24 10 11 20 6 12 25 9 20 30 9 10 8 10 13 11 14 11 15 26 27 16 28 17 29 18 19 17 31 32 21 33 22 34 24 23 35 23 36 37 38 39 40 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 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 39 40 1.1997 2.2338 -1.1528 -0.8388 -0.2834 0.3728 2.7731 3.046 0.6547 1.4321 1.9978 -1.5845 3.7797 4.324 -2.9437 5.052 5.3237 -4.0094 -3.117 -1.1252 -5.2703 -4.378 -5.4546 -2.0319 -1.4067 -1.6887 -1.0694 3.5935 4.5605 -0.1467 5.831 6.3145 -3.8765 -2.2888 -6.1085 -4.522 -6.4364 -2.9303 -1.5063 -2.336 -2.6386 2.6005 2.1285 -0.9755 1.8313 -0.4339 -0.9468 0.4183 0.8792 -1.4339 1.3976 -1.8375 -1.8683 0.8665 -1.258 -1.4195 -0.0541 -1.5804 -0.4068 2.3928 -1.0426 0.1309 -0.1869 3.4371 -0.368 -2.8255 -2.0081 -2.9388 1.9265 2.3378 -2.1356 0.2943 -2.244 -0.1658 -1.2896 0.795 0.2316 3.5341 4.3952 3.1564 0.4061 0.2609 -1.1808 1.0416 0.9622 0.7089 0.0037 -0.0373 0.6649 0.3756 0.2928 0.1652 -0.3122 -0.394 -0.1133 -0.6676 -0.7088 0.717 -1.1971 0.0192 0.459 -1.455 -0.6269 0.6161 1.6293 0.63 -0.7896 -0.2881 -0.4331 1.8336 -0.9125 -0.9857 1.5668 -1.8567 1.104 -2.3023 -0.8281 0.0002 0.6473 1.6286 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A36F2400000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.7036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18270116808411839553 10759866 29 17459175314053789491 11578080 2 12830647088328861726 116883 192 18412827979883478200 12035759 4 18261388910394898602 12236239 1 17418099849163809771 12553582 1 18341882009444715663 12760667 363 18201440246572485806 12788726 201 18340201895220663833 12954195 1 18269844120642888828 13140716 1 17977943820028698418 13402501 40 18334575767573719103 15081414 286 18267026239908355961 16752209 62 18339920420565953194 17357779 13 18410854364937972548 19784866 140 18409729543152538227 200 152 18060140937950723162 20775438 99 16834265939858043207 20871999 31 18337678512267464300 21236236 1 18342181007650610832 21267235 1 18411991281916204811 21279426 13 18337389331644645383 21641784 216 18261691293441724964 221357 26 18410566302124871895 22182313 1 18268970082024293744 23559900 14 18267583684072308872 23566358 2 18267302028184368838 25147074 1 18116434735487712954 2748010 2 17619362339172120682 2871803 45 18410011022677228742 3004659 81 18260266339742253534 3014063 31 18411136948032193280 3027735 51 18200319797068987835 329604 57 18408323263717559214 350125 39 18411141346664481280 46194498 28 17678176199262316493 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.34 11 3.02 1.04 1.39 2.1 0.18 -4.11 3.24 0.32 -0.52 0.68 0.06 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1021.553 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 18 13 14 7 4 22 12 3 11 19 16 2 20 10 21 17 23 15 6 9 1 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.47 11 0.47 12 0.51 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 0.06 25 0.4 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.87 5 -0.54 6 0.11 7 0.09 8 0.09 9 0.12 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 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 6 15 18 19 21 22 23 rings 6 6 7 8 9 10 11 rings 6 7 8 13 14 16 17 rings 24 0 0 0 0 0 0 0 1 19