93040 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 12 13 14 15 15 15 6 11 13 15 12 24 11 6 7 16 17 9 18 8 10 11 12 19 20 21 13 22 14 14 23 25 26 27 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 6 1 5 9 18 3 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 2.7488 -3.4025 -0.7612 1.7796 1.4793 2.5934 0.2358 0.3411 3.9258 -1.029 1.669 -0.8086 -2.1749 -2.0644 -4.5322 1.331 1.7161 2.3675 4.2201 4.7189 3.8812 -1.1227 -2.9197 0.1555 -4.5215 -5.4241 -4.6238 -0.3572 1.272 -2.6631 -2.3858 1.6876 1.0068 0.8689 -0.5226 1.714 1.467 -1.1779 -1.3073 0.6841 -0.6999 0.4133 2.7092 1.732 0.9767 1.7024 1.198 2.7524 2.5452 -1.3583 -2.961 -0.1039 1.0483 -0.2806 0.015 0.0159 -0.2118 0.2847 0.3429 -0.4385 0.1719 0.0552 -0.2356 0.168 0.1199 -0.0817 0.0267 -0.1006 -0.1319 -0.0248 1.4129 -1.5125 0.8197 -0.7875 -0.5773 0.2726 -0.2138 -0.3183 -1.0974 -0.1203 0.7106 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00016B7000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.9394 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18262515892966302693 10967382 1 18410855438658619569 10980938 120 18410292488747526297 11471102 20 18410571773412339221 11680986 33 18335994098665662954 12644460 14 18261117322364481256 13140716 1 18266732670277021888 13380535 21 18409737286920368667 13380535 76 18410291432248894402 13897977 150 18410291423790874101 14251717 144 18339636742444839455 14325111 11 18410575059310305353 14897335 6 18410853286985609764 15196674 1 18410856585414881111 15219456 202 18261119573359724313 15442244 35 18123751946119627393 15536298 74 18343021064815040132 15775835 57 18410296929728022508 16945 1 18339919428127658336 18186145 218 18341335474824722829 193761 8 17763180641417222953 20510252 161 17838059556453661976 20559304 39 18338514110728683714 20645476 183 17969800737475020262 20645477 70 18337666396391543311 21501502 16 18410284847958684006 22344851 262 18041844024845269540 2334 1 18411416232823437827 23402539 116 18272081742500647853 23402655 69 18342731897947963781 23463225 33 18266176132588219947 23559900 14 18200600315180809452 25 1 18409445894832581532 2748010 2 18410581699081721247 3071541 37 18335424542957321948 449060 62 18412547600160435729 528862 383 18334290920693915418 528886 8 18410852200401153504 53812653 166 18342454880530062832 63268167 104 18412547574311458929 69090 78 18411696612504340773 7364860 26 18341613660104339470 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 285.22 6 2.35 0.63 2.21 1.27 0 -3 -0.57 -0.71 0.06 -0.06 -0.04 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 612.98 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 157.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.43 10 -0.15 11 0.63 12 0.08 13 0.08 14 -0.15 15 0.28 2 -0.36 22 0.15 23 0.15 24 0.45 3 -0.53 4 -0.57 5 0.14 6 0.28 7 -0.14 8 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 donor 1 4 acceptor 6 1 5 6 7 8 11 rings 6 7 8 10 12 13 14 rings 15 1 0 1 0 0 0 0 1 13