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2.0163 -0.9999 0.756 -0.3236 -2.1269 2.1878 -2.0976 2.1976 0.0599 -0.0676 -0.0739 0.052 -0.0137 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C93B4900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 107.4792 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17762054347059723954 10835480 77 18262513690175990469 11135609 187 18411412913136017209 11421498 54 17630324142992592915 11991303 11 18261679289113211526 12107183 9 16903002523422103657 12440605 4 17467088761316995968 12788726 201 17976524333016292546 12977781 61 17701284592441740190 13150687 139 18411989048733515302 13540713 4 18198639903138514062 13540713 5 18189881193501094426 13590594 115 17689718988300925251 1361 2 18409168805207663585 13692114 37 18200861981040227178 14068700 686 18262800653725201613 14190465 44 18125145277104370496 14790565 3 18411699880837329085 15276724 80 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4403749 210 18262518220917503681 5171179 24 17196284557721860656 5758199 1 18413672417662043601 59755656 520 18410288142652034284 6057620 51 18343578535250690937 621550 34 18115587028843909757 7399639 24 18041554724770500925 9658208 31 18200583834720927488 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 592.48 17.18 6.12 1.1 6.82 9.54 0.06 -24.46 0.1 -2.62 0.16 1.38 0.34 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1293.16 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 317.3 Conformer RMSD 7 2010.07.16 0.8 Diverse Conformer ID List 6 2012.02.08 1 78 75 94 81 97 18 87 16 98 69 86 37 82 53 54 51 72 95 49 7 36 76 85 45 68 79 35 93 70 63 96 71 92 61 15 22 84 80 40 43 20 21 23 77 64 27 83 42 11 55 38 65 52 56 14 13 17 58 89 60 12 48 46 50 4 73 39 66 30 59 31 5 67 28 44 29 88 2 57 41 3 34 19 91 25 8 10 32 90 24 74 6 33 9 26 47 62 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.87 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.51 17 0.41 18 0.31 2 -0.62 20 0.62 21 -0.15 22 -0.15 23 0.31 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.31 30 -0.15 4 -0.31 40 0.15 41 0.15 42 0.15 43 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.14 7 -0.14 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 cation 1 1 donor 1 5 acceptor 3 2 4 20 cation 4 6 8 9 10 hydrophobe 6 19 21 22 24 25 26 rings 6 2 3 4 17 18 20 rings 6 5 23 27 28 29 30 rings 6 7 11 12 13 14 15 rings 30 0 0 0 0 0 0 0 1 3