819028 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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 10 4 7 10 6 19 7 11 8 9 8 20 13 14 12 12 15 21 16 22 17 23 24 25 26 18 27 18 28 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 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 -6.3532 2.745 1.7125 0.4077 2.8983 -0.3658 1.7867 0.3935 -1.8347 2.7762 4.0422 4.0596 -2.5769 -2.5109 5.3282 -3.9703 -3.9043 -4.6341 0.0807 0.1065 4.9796 -2.088 -1.9678 5.3647 5.4069 6.2074 -4.5261 -4.4082 -0.0463 -2.6436 -0.5728 -0.9423 1.445 0.1916 0.7971 1.2973 0.1334 -1.4282 0.6683 -0.6717 1.2106 -1.0005 1.4417 1.1551 -1.0561 0.0217 -1.7712 2.3266 -1.2373 2.1038 -1.8521 2.1874 1.9617 0.7969 2.0016 -1.9449 -0.0603 -0.323 -0.0636 -0.0562 0.1785 0.0749 0.1175 0.2118 0.0412 -0.1848 0.0509 -0.1209 -0.4606 0.5107 0.1193 -0.492 0.4792 -0.0223 -0.5339 0.334 -0.2142 -0.8422 0.914 -0.6818 1.0798 0.0156 -0.8872 0.8503 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C7F5400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.3529 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.497 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18408318869718316277 11471102 20 18413388735414462348 12107183 9 17623580743964371243 12236239 1 17275388703081789777 12507560 40 18408603634908793333 12730499 353 18410862078899839322 12916748 109 17385726881141460961 13073987 5 18341054025955283321 13533116 47 18060137605214616931 14341114 176 18411144623565954137 14386348 63 18334016094743355763 15196674 1 18338234869330184605 15219456 202 18409166597398852759 15375358 24 18334015003515889538 15961568 22 17313391175134267332 17834072 33 18272929440606965007 18186145 218 17822572703052848431 18222031 100 14620787198254403953 19141452 34 18411421743862746487 200 152 17988922276033332257 20279233 1 18333737922290618683 20645477 56 18259982691411623941 20645477 70 18271526399039906710 21267235 1 18341620269985213502 23402539 116 17822566213673645335 23402655 69 18343581841193353796 23557571 272 17748822990758703253 23559900 14 18266454296372343018 239999 70 18272094864285243630 26918003 58 18410011048167341075 2871803 45 18335140860462470522 300161 21 18409442600977546923 3004659 81 18187929422231858706 33824 294 18410011018503899162 34934 24 18412541041618904042 3545911 37 18409449197820674653 4072396 5 18410844470150864090 4214541 1 18409448051391597141 42630746 31 18343582941322153550 5104073 3 18335985259881268897 542803 24 17060623295804086593 59755656 215 18408889525243837502 69090 78 18411416220244685903 77779 3 18410013213047187741 8272917 22 18272655610366385126 9709674 26 18335145305822557579 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 351.49 12.25 1.76 0.67 6.11 0.6 0 -1.29 -0.17 -1.53 -0.11 0.17 0 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 765.897 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 192.6 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 25 1 -0.18 10 0.62 11 0.03 12 -0.14 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 0.18 19 0.4 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 27 0.15 28 0.15 3 -0.1 4 -0.52 5 -0.62 6 0.07 7 0.5 8 -0.14 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 4 donor 5 3 4 6 7 8 rings 6 3 5 7 10 11 12 rings 6 9 13 14 16 17 18 rings 18 0 0 0 0 0 0 0 1 8