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-0.1046 -1.7485 -2.6525 -3.0534 -0.1088 -0.3704 -1.7029 1.8425 0.874 1.974 -1.525 0.1269 -0.9203 1.6761 -2.1385 1.8742 -1.7042 0.8838 -1.6419 2.358 -0.8061 0.6044 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433DED300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 92.3642 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 54.712 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17385727975883517200 10533779 1 18337943602214226244 10554248 39 17417823781545715070 10906281 52 18202007590614723139 12539765 74 17916873413569004829 12895837 130 18339364179251175988 12925494 130 18335983189797235144 13885169 86 18412544305867986485 14565420 104 17894908490955144730 15064981 194 18269006434690582636 15183329 4 13542457636259779107 15475509 35 11314311668163573244 15510800 12 10737548520029623608 15840311 113 18334859376821966269 16114785 44 18261959673084716747 16126227 98 18341894108320271697 17980427 23 18187085070295117999 18393751 57 18335985281714781263 19302320 297 18186801405529196448 19841028 212 10015863180891918268 19958102 18 11600002154605528212 21033648 29 17894638080220428442 21521721 280 18340771442908509273 23522609 53 17559966424671444729 249057 3 18272367517715782150 27425 322 18411136926958829558 2838139 119 18338226064209365188 3472631 163 18413669106632096598 3610482 184 17632000997410047901 397830 11 18040727977972881217 4169191 19 18410011014372819397 4258327 124 18343022215934990229 4340502 62 17604153601910156059 4403749 210 18040716962178423155 474113 269 11314306166078566369 5104073 3 17749100124246001986 6523845 18 17023750001284282010 6712543 237 15140675865174287913 6898599 12 18129377266867050222 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 623.97 20.77 4.16 1.69 2.93 0.26 0.08 27.77 -0.44 1.17 -0.09 -0.87 -1.02 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1331.955 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 347 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 26 69 22 73 56 76 84 64 52 41 68 27 80 61 36 30 33 53 7 23 83 77 81 35 8 13 59 44 25 47 46 14 82 2 48 20 40 74 39 43 58 31 11 66 21 19 42 17 3 65 29 50 72 37 32 51 24 71 79 9 49 5 6 75 10 78 62 28 60 34 70 54 12 38 16 63 57 4 15 18 45 55 67 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.45 10 0.56 11 0.23 12 0.28 13 0.58 16 0.66 17 0.36 18 0.57 19 0.2 2 -0.57 20 0.42 21 -0.14 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 -0.15 32 -0.15 4 -0.57 41 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.59 7 -0.65 8 -0.56 9 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 3 11 14 15 hydrophobe 4 6 9 12 13 rings 6 21 23 24 27 28 31 rings 6 22 25 26 29 30 32 rings 7 1 6 9 10 11 12 13 rings 32 3 3 0 0 0 0 0 1 4