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-0.6198 -0.0887 0.3297 -0.172 0.0968 0.2568 0.2676 0.1589 0.341 0.3643 0.4368 0.4485 0.049 -0.5666 -0.5324 -0.0067 -0.6953 -0.6811 0.0233 -0.0475 -0.1077 -0.1484 -0.1788 -0.0152 -0.3623 -1.7085 -1.1265 0.5582 1.3993 0.1436 -0.7303 0.8945 0.3475 0.383 0.1996 -1.5077 -0.3651 -0.3047 -1.4752 0.1371 0.2341 -0.8818 -1.5133 0.1039 -0.8941 0.249 -1.4894 -0.1368 -0.2024 -0.2571 -0.5492 -0.4996 1.0203 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C935500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.3156 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.909 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17762055850319422051 10290309 65 17835531413948692128 10319688 140 17402050492365478203 10319688 45 18411136956854294954 10411042 1 18410293644520983785 10595046 47 18334018268703728182 11049842 53 17470481459442396310 11056379 131 18338241449330793484 11062273 19 17688583179946436341 11297750 10 18271795839576536464 11377469 6 17603597309155809454 11411753 3 17535741134581189563 11756154 67 18339645649859657279 11763715 3 18119552035541034668 12758862 56 18262514922499328099 12788726 201 18260261928251451274 13248334 5 17906453582106747313 13540713 5 17552653856488148587 138480 1 15671258021545446385 14347332 77 18409730638891262626 14394314 77 18411142420522369555 14508225 48 18339354258256770597 14790565 3 17400643718935381160 15198563 99 18410571756486029085 15230672 131 17759809144321326994 15400415 2 17617095803395448620 15439362 3 17113255538625664284 15890870 6 17761211012561188044 15927050 60 17833551197876153963 15968369 26 17540809929189849104 16087824 20 18337672998284460361 17492 89 17763463220438756555 17844677 252 18336837386404991556 19301676 85 18337106864769132499 21033650 10 17973475164418836806 21796203 349 17830213355557596475 21927370 108 18337688472539522859 23559900 14 18122902298841715955 24771750 20 17105665042981791213 255183 313 18053968181289646473 283562 15 18260829258981817339 3103668 31 18262230033329344605 3534868 343 18262249901636539844 3627633 1 18409730638659836221 4046055 25 18335702784266829244 4409770 3 18263642871015522445 5969126 39 18413101749662427909 6058803 2 17552092001651005051 6673363 416 18194138515704664292 6698420 124 17410784557728460984 6700243 42 17913245076863727964 77188 2 18338237184191560789 9981440 41 17687192988800065777 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.74 16.61 9.51 0.71 31.09 12.64 -0.02 -22.34 -1.57 -12.45 -1.67 -0.35 -0.16 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1349.442 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 4 5 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.56 10 0.37 11 0.37 12 0.28 13 0.28 14 0.72 16 0.31 17 0.43 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.69 23 0.28 24 0.28 25 0.12 28 -0.15 29 -0.14 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.14 4 -0.57 42 0.15 43 0.15 44 0.37 49 0.37 5 -0.84 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 -0.62 8 -0.55 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 1 9 donor 4 5 6 7 14 cation 6 1 5 10 11 12 13 rings 6 15 16 18 19 20 21 rings 6 25 28 29 30 31 32 rings 6 6 7 14 15 16 17 rings 33 0 0 0 0 0 0 0 1 7