190507 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 16 9 9 7 7 7 7 7 6 6 6 6 6 6 6 6 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 8 8 9 9 9 10 10 10 13 13 13 14 14 14 16 15 16 16 16 9 11 21 10 12 22 11 12 12 15 11 15 13 17 18 14 19 20 23 24 25 26 27 28 29 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 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 -0.8775 -2.3721 -3.2488 3.1547 -1.0343 1.0744 -0.9061 1.2368 4.0307 -2.4555 1.7791 -0.2503 5.4712 -3.0042 -0.0985 -2.4996 3.7656 3.9329 -2.7321 -2.9184 3.5449 -0.5364 5.7744 5.6096 6.1405 -2.7651 -2.5806 -4.0925 -3.0499 2.4332 1.9992 3.3229 -0.4093 -2.5164 -1.4911 -0.2026 0.8756 0.7331 -2.5132 -0.3396 -1.3466 0.3034 -3.9143 0.8668 2.1988 1.4727 1.2095 -2.1533 -1.8483 -1.3253 -3.3787 -0.4244 -0.1615 1.1666 -4.2999 -4.6057 -3.9173 1.3621 0.7401 -1.3634 0.1225 -0.1466 -0.0349 -0.096 0.3223 0.2651 -0.0578 0.1176 0.0126 0.0688 -0.2589 -0.0713 0.4066 -0.0266 -0.822 0.9244 1.1153 -0.621 -0.3371 -0.2244 0.5012 -1.2409 -0.192 -1.0683 0.6651 0.0441 0.4122 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002E82B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.6841 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.414 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18051131685565016690 12788726 201 18262232343541630562 13052359 8 18409724032672275411 13380535 76 18198903613512978308 13583140 156 17167583756694757816 17539 30 18341325699373545239 20645477 70 17469883278083761137 20671657 53 17908994553356913035 21029758 27 17979082900478502650 21160774 45 18411140225561647681 21426921 1 18410858797861076262 21499 59 18193837033335172236 21524375 3 18044664087893025200 2255824 54 17475514976065586827 23402539 116 18128538356395890222 23419403 2 17345462876484366280 23530152 11 18122908629422913419 23557571 272 18272661155596250316 23559900 14 18200313213812226086 2748010 2 18050029708556921451 283562 15 18263643025576271250 3091708 16 8912893601334631529 352729 6 18270120080923932434 54173680 148 18411699898006746162 58779409 54 18411972589775239102 58779409 8 18338244751691165510 633830 44 17769376019735313740 68521 5 18338801242114162446 7164475 11 18337116786543201052 81228 2 18264787591025639514 9925002 15 18114477758876611101 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 293.67 7.14 4.31 0.74 10.43 0.84 -0.08 -2.37 -0.92 -7.72 -0.07 -0.2 0.32 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 569.504 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 180.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 9 30 27 19 14 23 26 2 33 17 32 22 15 29 18 16 3 28 8 4 25 24 21 7 12 10 5 20 31 13 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.33 10 0.37 11 0.72 12 0.72 15 0.72 16 0.91 2 -0.34 21 0.4 22 0.4 3 -0.34 4 -0.87 5 -0.87 6 -0.62 7 -0.62 8 -0.62 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 4 donor 1 5 donor 4 4 6 8 11 cation 4 5 6 7 12 cation 6 6 7 8 11 12 15 rings 16 0 0 0 0 0 0 0 1 5