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3.38 0.7624 -1.9613 0.853 0.9471 -0.453 -0.1635 -1.8024 -1.6418 -0.0411 -1.352 0.3489 -2.5295 -2.7841 -2.7627 -0.8449 -2.5815 -2.3212 -2.6285 -0.3405 0.5919 -1.1754 -0.3323 1.2372 1.0729 3.5574 3.7825 3.8869 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009AA8D500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.6335 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.624 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261667160458169208 1100329 8 13365687472593692620 11405975 8 16950286195676172909 11595378 159 17275113781982547913 11796584 16 16081080463950381960 12236239 1 17489861631433873391 12403259 118 18113901559001633805 12403814 3 17894904144469340077 12422481 6 18336816516742195066 12553582 1 18338248131825334620 12596602 18 17704358779486782139 12633257 1 18262525912855725682 12788726 201 16916787340510603984 13140716 1 18124880319806520960 13224815 77 18260275156623933526 13583140 156 18059847415506299105 13675066 3 18186803569105101487 13944108 23 11880991005865398099 14178342 30 18267301109235680974 14251751 18 15863787309653009248 14341114 328 17846780741193788544 14739800 52 16773788191482002346 14790565 3 18121218946867242676 14950920 106 18197520457776513075 15163728 17 14619975724439961107 15188451 53 16588023575897027899 15788980 27 18040428919189271396 17349148 13 17968096456103242492 17980427 23 16988849406105728929 1813 80 17022627463481614758 18222031 100 12324231798294280312 19862831 5 10087642619761622046 20511986 3 17917128542625425439 20739085 24 18196959723651149469 21033648 29 18336272254065085901 21033650 10 15051744083238039138 21859007 373 17389362841256044837 22182313 1 18189044309863329294 23557571 272 17459178616894372028 23559900 14 17677060022903228622 26918003 58 17458057162178245220 2838139 119 15554159381132378888 3380486 145 18408320008280113549 341906 21 15554448448856952923 34797466 226 13973402529842404160 350125 39 18339359657257014950 3633792 109 18130213858050978381 392239 28 18272361019092328608 460360 51 18267316347563369113 474 4 18130499838379894768 5081480 168 17057834844185252092 5104073 3 18337674101177783347 57527293 21 17168722911155057661 59755656 215 18411698752089196526 7808743 9 15626224623715620258 9981440 41 18261952939213422601 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 554.62 11.99 2.48 1.98 1.41 1.14 -1.2 -1.78 -5.9 2.06 0.31 -1.87 -0.21 0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1196.674 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.14 15 0.28 17 -0.29 18 0.45 19 -0.14 2 -0.43 20 0.14 22 -0.29 23 0.06 24 -0.14 25 -0.14 26 0.66 27 0.54 28 0.06 3 -0.57 4 -0.57 43 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 8 0.14 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 6 7 9 12 14 rings 6 15 19 22 24 25 27 rings 6 6 7 8 10 11 13 rings 6 8 10 15 17 19 20 rings 28 6 6 0 0 0 0 0 1 2