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-2.348 -1.815 -0.057 0.455 0.1079 0.1692 0.4723 0.5094 -0.164 0.7583 -1.0533 -0.7138 -1.5871 -1.409 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 035F8B7800000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 142.9937 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.852 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18338235943610007369 10165383 225 18261115235717653228 10369192 42 18334857272541426436 10411042 1 17834675994472695890 10595046 47 18412824673444371625 10835480 77 18335132073872220541 11135926 11 18411407419286893703 11421498 54 17988929950554328608 11719270 70 18411974763519392506 12107183 9 17694227669216712817 12236239 1 17988925582683727785 12730499 353 18408609166647452370 12788726 201 17346607348505172953 12925494 130 18339071593901939481 13009979 54 17414715363252646730 13533116 47 18342454786657960771 1361 2 18409730694187780515 13692114 37 18123177159163102675 13782708 43 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18411417340935822720 5104073 3 18260831445853309921 5309563 4 17907296555137531718 6669772 16 18343590668253637014 6695519 79 18127987505671077099 6697151 62 17760338034471382791 7970288 3 17617939128281339395 9658208 31 18055350495201920720 9777508 108 17836358629245328618 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 587.59 14.78 5.58 0.9 18.1 5.17 -0.15 -6.56 0.14 -8.71 -0.81 0.11 0.01 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1271.06 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 325.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 46 27 36 41 47 16 42 44 11 37 9 25 45 43 20 15 18 39 28 2 26 17 24 38 4 32 35 22 31 40 13 8 14 34 33 1 29 23 7 21 19 12 6 5 10 30 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.18 10 -0.2 11 0.59 12 0.41 13 0.37 14 0.37 15 0.37 16 0.37 18 0.31 19 0.1 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 31 0.1 32 0.1 33 0.1 34 0.1 35 0.1 4 -0.84 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 -0.84 7 -0.62 8 -0.07 9 -0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 6 cation 3 4 5 12 cation 3 5 7 11 cation 6 17 18 20 21 22 23 rings 6 19 24 25 26 27 28 rings 6 4 6 13 14 15 16 rings 6 5 7 11 12 17 18 rings 30 0 0 0 0 0 0 0 1 1