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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033E791400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 65.602 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.518 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187082858017356923 10299344 5 18341890805558869550 106641 1 18113901576524062707 11135609 99 11098154266311956073 11181472 205 17274551927177169474 11638347 137 16370719315146082240 11672396 167 10807396087464788364 12089408 11 18343580745982124054 12498461 61 15140973881573288505 12522641 33 18130787841180096511 14117953 113 14261351375641714512 14150022 121 18272373019506026673 14251764 18 18413387640329729335 14251764 46 18272088305600871030 14617042 71 18336830900899821724 15247644 1 14851606583626261489 15461852 350 16988556940491785239 15510794 2 16153698800165432619 155225 1 17989209214657239465 15690457 1 10665228159475320008 15706992 2 18201450185511768209 15840311 113 18334298691223814148 16120349 18 18336262431401137492 16728433 110 12179853817980661070 1754911 235 11743840249077321393 1818759 1 11746936477515115641 18335252 98 14562808837740920784 19315958 150 18271812297833198710 21095086 128 11025797600125027016 21150785 3 10879992458472021879 21362267 20 17385723629820552027 21362267 313 18267300933078595250 21792934 111 17603864524588111316 22224240 67 18040435490927292283 232437 2 18408603664630945610 23559900 14 18262509433952375544 23576562 1 14619926319689851921 246663 6 14562531777874545415 249057 3 15410889686921677953 3092352 35 18060698398704384175 3711267 37 18272944820827765601 395649 100 18337950203990157303 4073 2 17676769881827142714 4339292 15 14562532925533127955 54039377 194 8574419925726211665 5758199 1 18334858316476922131 59682541 35 17822014220245099881 6081469 158 13326859924718633376 636775 8 11311758589917921909 6691757 9 17060345158645446775 67123 10 18411418423583877835 9663363 56 16660361481998512575 9953998 17 17676209083214291651 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 523.09 37.96 1.71 0.83 29.28 0.4 0 11.61 -8.74 0.29 -0.16 0.68 0.08 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1088.618 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 300.1 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 36 20 41 40 4 13 50 5 3 37 8 26 29 19 14 31 27 17 47 32 24 2 11 7 33 9 42 49 23 6 10 18 52 12 35 46 22 15 25 30 16 38 51 21 34 44 45 43 28 39 48 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.08 12 0.08 13 -0.15 14 -0.15 15 0.03 16 -0.15 17 -0.15 18 -0.18 19 0.04 2 -0.36 20 0.23 21 0.33 22 -0.11 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.81 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 7 0.27 8 0.27 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 3 cation 1 4 acceptor 5 1 4 19 20 21 rings 6 12 13 14 15 16 17 rings 6 19 20 23 24 25 26 rings 26 0 0 0 1 0 1 0 1 1