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0.9889 0.5164 0.1213 -0.8898 0.5089 -0.4307 -1.1529 -1.9951 -0.3098 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032C76BA00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.8041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.85 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18049441436336919346 10595046 47 18412824707656274029 10693767 8 18129394722310967478 11136131 41 18334286575099999160 12107183 9 17907862799651719779 12166972 35 18128816348179802786 12236239 1 18130221549836862210 12549972 3 17677637318115601448 12769317 202 18342739671654465032 12788726 201 17346328072224923489 13167823 11 18340484478879815311 13583140 156 18263662726242916523 13590594 115 18048324336364022232 13785724 45 17838342882751772510 13878862 14 18189036638809619845 14251764 38 18340774715452685633 14528608 73 18411422838240533245 14790565 3 18120941869768270476 15082195 135 18340754997399949129 15183329 4 18265332807497010167 15250474 111 18342446029183325319 15439362 3 18339083817647220356 15664445 248 18127704742652680398 16989378 47 16915122637331038038 16992752 21 17833274121980682862 16993427 108 17172343418610852522 17349148 13 17131267952918095915 17844677 252 18411424981935576911 18681886 176 18343016649963966458 19302320 297 17837229077763259041 19319366 153 18270959180179026478 20157964 124 18409729564790794485 20511986 3 18060124453934689406 20554085 129 17844519115075432616 21033648 144 18260826008124149637 21033648 29 16950278478100016341 21049683 118 17835216207079502816 21315764 268 18263079929683795141 2132832 1 18056763135330614752 21709351 56 18339920403386227047 22393880 68 18270691960150967372 23559900 14 18337670810853409571 23569914 2 17537389138527438237 244849 19 17896059726573295338 245318 6 17534356822421939388 24771293 8 18200033933574451042 3004659 81 18200592480031463186 3103668 31 17398115950562071636 34797466 226 18131080346175375365 4015057 19 18335143068233890803 4058900 60 18188784962911879640 4073 2 18113627784917336571 44317340 157 18408326566974807665 474 4 18339364175435996696 5104073 3 18259708895641215033 5470011 282 18337090351610689527 6443956 14 18263933129463811782 6695519 79 17982191202839273002 67856867 119 18411697664618237145 77296 10 18408605855765575183 9981440 41 18192151718522786696 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.43 14.77 4.84 0.96 15.53 1.51 -0.22 4.46 2.86 -8.61 -0.01 0.57 -0.1 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1204.519 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 4 37 57 7 39 60 46 45 48 29 24 56 23 47 42 16 12 33 59 53 58 30 20 6 5 21 49 36 28 40 11 44 62 51 26 41 22 18 31 27 15 19 34 52 35 54 32 25 50 13 10 43 17 61 1 8 38 55 9 3 14 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.36 10 0.51 11 0.37 12 0.37 13 0.41 14 0.37 15 0.37 17 0.31 18 0.1 19 -0.15 2 -0.84 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.84 4 -0.62 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 3 cation 3 2 4 13 cation 3 4 5 10 cation 4 6 7 8 9 rings 6 16 17 19 20 23 24 rings 6 18 21 22 25 26 27 rings 6 2 3 11 12 14 15 rings 6 4 5 10 13 16 17 rings 28 0 0 0 0 0 0 0 1 1