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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 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 125.8041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 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 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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 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 550.43 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 2019.06.18 1204.519 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 297.7 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 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 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 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 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