733554 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 43 44 45 46 47 8 8 8 7 6 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 1 1 1 1 1 1 1 4 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 25 25 25 8 9 12 13 24 25 5 6 7 8 26 27 9 28 29 10 11 30 31 32 33 12 14 13 34 16 17 15 35 18 19 18 36 20 21 37 38 39 40 22 41 23 42 24 43 24 44 45 46 47 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 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 41 42 43 44 45 46 47 -3.8387 0.4565 6.5283 -2.1135 -1.5593 -3.6009 -1.3469 -2.5679 -4.1872 -1.8429 0.1203 -0.8982 0.9156 -3.2064 -3.6113 -1.3062 2.3872 -2.6635 -5.0645 3.0158 3.1576 4.4059 4.5477 5.1719 7.1007 -1.3891 -0.6454 -3.9533 -3.9062 -2.7338 -2.1935 -3.8536 -5.2808 0.5637 -4.0545 -0.5714 -2.968 -5.6169 -5.2415 -5.473 2.4576 2.6982 4.8262 5.1391 6.7901 8.1867 6.8956 3.8801 -1.6692 0.0792 1.5602 2.9455 1.4303 0.5292 3.8823 2.6386 -0.8602 0.716 -1.8899 -0.3645 -1.1791 -2.5151 -3.2248 -0.2479 -3.5362 -2.8511 0.8769 -1.262 0.9868 -1.1521 -0.0277 1.2546 3.1857 3.0362 1.344 0.7136 3.6196 4.9111 2.6901 2.5777 1.6932 -0.5731 -4.0253 -4.5783 -2.2578 -3.9054 -2.6528 1.677 -2.1456 1.8836 -1.9448 2.1564 1.1731 1.3208 -0.1208 0.0345 -0.1506 -0.0495 -0.1131 -0.0239 -0.0183 0.5349 -0.7389 0.0449 -0.0473 0.0677 -0.0139 0.0806 0.1381 0.1253 -0.0497 0.1604 0.1736 0.4902 -0.624 0.4559 -0.6584 -0.1185 0.4209 -1.1671 0.4762 1.0064 -0.7838 1.5872 0.5168 -1.784 -0.7571 -0.1692 0.3317 0.1429 0.2064 -0.5631 -0.065 1.1696 0.9693 -1.0603 0.8983 -1.1085 -0.1175 0.3076 1.4948 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B317200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.5473 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.551 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410575047000754194 10319926 262 18340470211472822602 10411042 1 18050005790396395915 10595046 47 18261956345217323172 1100329 8 18410015464148634217 11056379 131 18410866477046648790 11135609 187 18119237369448256165 12107183 9 17974277739103598146 12173636 292 18338233756717254117 12236239 1 17531239600247012650 12390115 104 18270413671734444233 12403259 415 17988637554177468784 12788726 201 18261385693612652539 13073987 5 18408036317554134130 13140716 1 18046917253364165171 13383665 225 18265076737320415044 13583140 156 17917988395621416676 138480 1 16536795834546974795 14508225 48 18125990810093483431 14790565 3 17907019469543115753 14955137 171 17974580388158593907 15042514 8 18337396032358090251 15196674 1 18411419493162798270 15230672 131 18120099390896322934 15927050 60 18196089946283930487 16087824 20 18410292498761676469 17844677 252 18337397140633953156 19591789 44 17905612103507576647 20510252 161 18341896303021991611 20642791 13 18410014346697313390 21033648 29 18340480050330995504 21033650 10 18118715221551414078 21065198 57 18411700968086391110 21236236 1 18412826901910042315 21267235 1 18264777734123674426 21279426 13 18270687455252916038 21304253 13 18270406130620789507 21315763 129 18411135883851040136 2132832 1 18042689575188754420 21426921 1 18410012156195076091 21792961 116 17918280840598735324 22122407 14 15357700785857940311 22182313 1 17988939859540064262 2297311 6 18338805631723895246 23402539 116 18271241746151621199 23557571 272 18341336673188968798 23558518 356 18261682492937696578 23559900 14 18268984448705385312 23845131 108 17906183854424423249 23929065 36 18268409365115873208 25147074 1 17822841005918991242 283562 15 18408321099291919115 3091708 16 9129909683656226291 335352 9 18337952419876374767 350125 39 18339928224447774216 4073 2 18409168797472017914 4214541 1 18410856568846961098 4409770 3 18335413591634878975 5104073 3 18342735205252032778 5171179 24 17843949563187649217 5283173 99 18412544301968223016 53917941 68 18262508200721664717 5969126 39 18271235136085780359 59755656 520 18262234396213640156 6327066 14 18190174590426557557 6677587 24 15583098299547283335 77188 2 17905610256940723159 7808743 9 18337106774674318752 9709674 26 18343588417268734958 9981440 41 18119814612535308921 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.9 12.77 4.68 0.7 22.45 2.12 -0.02 1.33 0.16 -9.35 0.19 0.11 0.07 1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1076.63 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 1 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.56 10 0.09 11 -0.14 12 0.08 13 0.05 14 -0.15 15 -0.14 16 -0.15 17 0.03 18 -0.15 19 0.14 2 -0.16 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.09 41 0.15 42 0.15 43 0.15 44 0.15 5 0.35 6 0.35 7 0.3 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 1 4 5 6 8 9 rings 6 10 12 14 15 16 18 rings 6 17 20 21 22 23 24 rings 6 2 7 10 11 12 13 rings 25 0 0 0 0 0 0 0 1 1