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-1.6213 -1.2071 0.4429 -1.1865 0.0304 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003ECE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.7777 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.642 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18339924806171102705 10382601 240 18048040671259510633 10411042 1 18049443948729322315 10493431 412 18338516344554984201 10730089 173 18334013874440565932 10835480 77 18202277035968949360 11036077 3 18411421670394297057 11524674 6 17275099527418953630 12011746 2 18336536179836846437 12236239 1 17603303739767393064 12390115 104 18270967847644556561 12553582 1 18188753037897430376 12643181 29 18341892975166310846 13140716 1 18264760133252392913 13288520 33 18411701010766986748 13583140 156 15911906448163276298 13914758 101 14548747161958230154 14251752 14 18408886231404717962 14617045 38 18412829071243300558 14790565 3 18193840344755048457 14856354 85 16443358575671451651 15042514 8 18193839469489042379 15183329 4 18408036304458040506 15230672 131 18337954472976587790 15927050 60 18411416177095358427 16945 1 18335988674812882451 17093844 174 18273210920189873138 17492 89 17978228592760089778 17804303 29 18340201994142308193 19141452 34 18201999979727277718 19591789 44 18121495748270077939 20681677 155 18410007732753327432 21033648 29 17774988120435619441 21236236 1 18411980277750718648 21267235 1 18335986466941132195 21279426 13 18198909102027632254 21781055 127 17772781358050478273 23035841 295 18335137584109136624 23402539 116 18341888597697746596 23557571 272 18342462551831867566 23559900 14 18272363214037070088 2748010 2 18265048029938174023 293599 30 18338796715176564465 3004659 81 18334858329989337400 335352 9 18408600383887400349 34934 24 18334853879300769874 350125 39 18409447003841680561 4073 2 18262238932696286386 437815 12 17847063281586398968 484989 97 18191013712016142463 5104073 3 18337379561169391800 5265222 85 18270405022524488798 559249 180 18412544306152485390 59755656 215 18271528607417779894 6328613 192 18408888460124116068 7226269 152 18059859432677601073 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 461.59 14.6 2.92 0.92 33.68 1.08 0.12 -2.36 1.41 -4.78 0.15 0.21 0.22 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 968.897 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 260.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 10 9 2 4 3 7 8 6 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.36 10 -0.28 11 0.08 14 0.08 15 -0.15 16 0.14 17 -0.14 18 -0.15 19 0.14 2 -0.53 30 0.15 37 0.15 4 0.28 41 0.15 46 0.45 5 0.28 7 -0.14 8 0.14 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 donor 1 23 hydrophobe 3 5 12 13 hydrophobe 4 19 20 21 22 hydrophobe 6 1 3 4 5 7 11 rings 6 3 4 6 8 9 10 rings 6 7 11 14 15 17 18 rings 23 2 2 0 0 0 0 0 1 9