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0.1291 1.3887 -2.5567 -2.3215 -2.2619 1.5444 -0.2963 1.5456 2.5831 1.1255 0.6834 1.2748 2.3138 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000101C200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.7762 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17821726191027573640 10165383 225 18262243330896051076 10319926 262 17458347472519895089 10554248 39 17418095403466295133 11578080 2 18198903815112704192 12236239 1 18201720665435634391 12403259 415 18333729117644604533 12596602 18 18201723985387332363 12616971 3 17418372489218374868 12838862 33 17385991889983549229 13533116 47 18412267216469252670 13782708 43 18335703823237931962 13811026 1 18260542316479972993 13878862 14 18270666641493337140 14856354 85 17561083610020850887 15131766 46 17701528739235844432 15183329 4 17775291555585440350 15419008 47 18260548892476479988 1577012 14 16702303472992998065 15840311 113 18342178877758275645 17844677 252 18271528606716283092 18608769 82 17748834024687896427 19377110 9 14129054803196978221 20157964 124 18130787876108779736 20511986 3 18337662096871115807 21033648 29 18041277750629222792 21130935 74 18410016541985063331 21267235 1 17458638804900081123 21792934 111 17894899703156670360 22122407 14 17988937681907489865 22149856 69 18041295292014456329 23081809 10 16559033791988777795 23522609 53 17025747800420232629 23559900 14 18041000660808937596 23569914 2 17688256418782491293 24771293 8 18117271661226000796 249057 25 16988570073705282491 249057 3 18202003222981649702 2747138 104 17822020830621963225 3004659 81 16371016203837369095 3178227 256 18410853227684717098 335352 9 17530687581512536479 3383291 50 17313672654843405363 3411729 13 18338512054188591240 34797466 226 18202284697145567647 350125 39 17458350715140874597 3882209 13 16961545474166095907 397830 11 18337113491987046907 4073 2 18262801903243835962 4093350 32 18201721738844805030 44317340 157 18412262852592472070 5104073 3 17968929803980708049 59755656 215 17967818202194196443 9658208 31 17895199939078538482 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.57 19.1 2.79 1.68 11.09 1.5 0.14 3.23 -1.66 -6.05 -0.66 0.36 0.19 3.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1351.513 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 2 7 4 8 6 5 9 3 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 14 0.06 15 0.3 2 -0.57 23 0.06 24 0.57 25 0.57 26 0.3 27 0.3 28 0.69 3 -0.57 31 0.3 4 -0.66 5 -0.42 6 -0.73 71 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 3 27 29 30 hydrophobe 3 31 32 33 hydrophobe 5 7 9 14 16 18 rings 6 4 11 15 20 23 25 rings 6 7 8 9 10 12 13 rings 6 8 10 11 15 17 19 rings 33 7 7 0 0 0 0 0 1 2