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-2.0466 1.1228 -2.1691 0.1954 -1.5605 -0.5782 0.0621 -1.662 -1.0401 3.0779 2.9792 1.8321 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434E7F500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 101.11 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.549 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335148561972030281 10050765 1 18198061593675588905 10299344 5 18187649089932492736 10319926 262 18201710786509440859 10411042 1 17909548699487584711 10554248 39 18189607263705542671 10595046 47 18335422434682150732 10912923 1 18187359944001753706 10940486 97 18337675321064936253 11227688 84 17184196578611321855 11524674 6 17275105033424381471 11545043 162 17775286118209688842 11796584 16 18343025501695676582 12107183 9 17974281032926392842 12236239 1 18333734607008519100 12616971 3 17968089798840688722 12788726 201 18339084774422900384 13533116 47 16772955779453915190 13782708 43 17059772355013603782 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18413389852533623853 34797466 226 17417817266175350244 3545911 37 18272938197892599461 3610482 184 18115042899046815422 397830 11 14491343970612735204 4073 2 17749963270722221048 5104073 3 18200593725866917625 5758199 1 17967819379853856252 67856867 119 18336830917377895636 7226269 152 17988926630956604305 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 523.98 18.5 3.32 1.19 11.06 3.59 -0.44 -3.27 -1.32 -7.04 0.55 2.09 0.43 -3.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1119.41 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 287.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 32 15 4 47 25 55 52 6 38 43 49 57 36 56 48 20 24 33 51 50 45 9 54 23 46 29 58 60 10 7 62 21 53 40 28 3 31 11 44 19 12 39 2 59 14 5 42 41 30 34 17 16 27 18 37 35 8 22 13 61 26 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.36 10 0.37 13 0.14 14 0.14 15 -0.14 16 0.17 17 0.72 18 0.1 19 0.39 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 -0.15 27 0.28 3 -0.84 4 -0.84 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.62 6 -0.62 7 0.37 8 0.37 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 4 cation 4 3 5 6 17 cation 6 11 12 13 14 15 16 rings 6 18 20 21 22 23 25 rings 6 3 4 7 8 9 10 rings 6 5 6 15 16 17 19 rings 27 0 0 0 0 0 0 0 1 1