17577457 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 41 42 9 8 8 7 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 2 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 11 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 28 22 42 27 5 10 14 11 29 10 17 17 38 39 26 10 11 12 16 13 15 17 26 20 21 18 19 30 31 32 22 33 23 34 24 35 25 36 27 27 37 28 40 28 41 1 1 1 2 1 1 1 1 1 2 1 1 1 1 3 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 12 9 13 15 18 19 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 41 42 -7.6883 6.1154 6.2443 -2.2066 -1.5955 -1.2327 -0.2336 3.2703 0.1548 -1.1691 -0.2182 1.3565 1.1752 -3.6075 2.573 0.6124 -0.0758 3.7643 2.7048 -4.1798 -4.4138 4.9846 3.907 -5.5583 -5.7924 2.3329 5.1402 -6.3645 -2.072 0.8938 1.3406 -0.0701 3.8204 2.0963 -3.5862 -3.9909 4.0054 0.5611 -1.1735 -6.0053 -6.4204 6.8792 -0.0756 -0.7939 1.9997 0.6798 1.885 -1.5482 -3.6992 -3.3043 0.4766 -0.2565 1.7663 -0.3125 -1.7775 0.487 0.2595 2.9797 -2.3263 -0.566 1.7065 -0.7054 1.4895 -0.0155 2.2919 -0.8953 1.2996 -2.621 1.4691 0.1071 2.7255 3.5321 2.9109 3.7155 -1.4289 2.1964 -1.495 2.4235 3.3443 -4.3247 -4.0729 -1.8209 2.0787 -0.1924 -0.2591 -0.2997 -0.1995 0.1218 0.235 -0.024 -0.0682 0.0777 0.1506 0.0711 0.2822 0.0873 0.0429 0.0254 0.0163 0.5098 -0.0169 -0.1088 0.0639 0.4688 -0.5139 -0.1814 -0.0059 0.3729 -0.6098 0.0621 -0.1342 -0.1665 0.5344 -0.393 1.3216 0.972 -0.748 -0.6853 0.9184 -0.8744 -0.2538 -0.0663 -0.1097 0.7233 -1.0314 -0.3351 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010C35F100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 201.3871 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.925 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18194120703077035849 10411042 1 17978228249896403330 10693767 8 18059853913739610534 10835480 77 18262511499726501085 10967382 1 18411420596916217114 1100329 8 18268993270336304040 11135609 187 18411699906618273705 11421498 54 16916796132472247275 11488393 25 17843699780368830271 11578080 2 16807555194487832461 11719270 70 18410848850326786090 11963148 33 18335695087633661515 12236239 1 17775569723880483849 12730499 353 18409452487644310730 12788726 201 17560808701358448825 12838862 33 18339625833344562784 13140716 1 18053102010380496360 13402501 40 18335702758518162937 14790565 3 18411423929131090889 15131766 46 16445332337558787588 15196674 1 18410575101848385296 15483637 11 18122343746798421891 15849732 13 18113901593245249908 15927050 60 17694781118201795476 16728300 4 17462254982469139450 17492 89 18124313796677894078 18608769 82 18262804090236783851 18681886 176 18336824294332466921 19591789 44 18267024053632364875 20028762 73 18201438034917919486 20554085 129 18059560435156936904 21033650 10 16154838899445217757 21236236 1 18268430307936103463 21267235 1 18341057337227238724 21279426 13 18411422808428878830 21344244 181 17632028480700709438 21521721 280 18342462581480336345 23559900 14 18121492462667660267 23569917 315 18341900670973044486 255183 451 17913215261127639630 27425 322 17241052140737335036 3004659 81 18260547810313071224 3178227 256 18338247058668884873 335352 9 18410858759639147518 338550 245 18263084477499656516 34934 24 18412260657558637854 350125 39 18337671923671626636 4073 2 18113905983218758531 4340502 62 18411136939568716574 484989 97 18338526347264680826 5104073 3 18261398785220986377 5486654 2 18412267267592388716 59755656 215 18409170978677295854 6138700 20 18410576154410615974 6669772 16 18202570579154915814 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.31 14.81 3.33 0.65 12.89 1.78 0 -3.91 -1.9 -2.94 0.13 0.18 -0.07 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1195.747 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.19 10 0.49 11 -0.04 13 0.06 14 0.1 16 0.14 17 0.27 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.09 23 -0.14 24 -0.15 25 -0.15 26 0.49 27 0.54 28 0.19 29 0.4 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.15 40 0.15 41 0.15 42 0.45 5 -0.5 6 -0.62 7 -0.9 8 -0.56 9 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 donor 1 3 acceptor 1 5 donor 1 7 cation 1 7 donor 1 8 acceptor 3 4 6 10 cation 5 4 5 9 10 11 rings 6 14 20 21 24 25 28 rings 6 15 18 19 22 23 27 rings 6 6 9 10 12 13 17 rings 28 0 0 0 1 1 0 0 1 21