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-0.4383 0.0451 1.1964 1.5691 2.2262 0.5179 -3.3785 -4.5039 -3.0205 -0.5865 -4.2272 -0.1489 -0.7411 -3.0414 0.9824 0.398 1.2594 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04005CC000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 140.0828 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.922 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17983553477073461064 10462674 369 18337684031269194494 11297750 10 18335136492391267620 12342043 65 18409164415592396370 12608794 3 18060694009580208463 12788726 201 17407378253836503328 13540713 4 18336811035726329800 13636023 51 18270401736083632570 13782708 43 18335984186166116682 14725015 67 18334858316276884427 15064986 96 17632585932847551493 15420108 30 17186718858269550533 15775530 1 18340756109459258748 15911013 46 18411428323304758387 18393751 57 17621867013037815208 19301679 30 18341895203531599632 19611394 137 18270397166823913522 1979834 28 18196091277364940273 21344244 78 17203336602070021338 23559900 14 18197756844571788096 244849 19 18338216215997321380 25223398 141 18041277651834432343 4066623 53 18113908185940817479 4112364 45 15339114671630614266 57816373 69 18342745143480015775 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 821.83 18.32 6.48 2.6 17.11 3.1 1.9 -27.46 -7.86 -0.64 -0.32 -0.07 1.19 7.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1765.266 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 452.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 5 2 33 62 16 14 94 97 106 29 90 51 25 76 11 41 50 69 9 93 53 65 22 7 68 67 24 56 15 64 6 88 96 60 74 66 89 84 100 38 61 3 78 98 83 39 27 28 35 20 70 72 105 81 75 87 12 57 102 19 80 23 63 34 18 21 48 8 42 73 101 71 32 46 26 95 47 31 44 40 4 91 104 58 85 45 49 59 103 52 36 10 17 82 86 79 30 55 54 99 43 77 92 107 13 37 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 55 1 -0.57 10 0.27 11 0.27 12 0.27 13 0.41 14 -0.03 15 0.33 16 -0.01 17 0.03 18 0.09 19 0.54 2 -0.57 20 0.57 21 0.62 22 0.12 23 0.44 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.14 31 -0.15 32 0.3 33 0.3 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 40 -0.15 41 -0.15 42 -0.15 5 -0.81 56 0.37 57 0.15 58 0.15 6 -0.29 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.73 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.15 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 34 hydrophobe 1 4 cation 1 5 cation 1 7 donor 6 17 18 24 25 29 31 rings 6 22 27 28 35 36 39 rings 6 30 37 38 40 41 42 rings 6 4 5 9 10 11 12 rings 6 6 14 16 17 18 19 rings 42 1 1 0 0 0 0 0 1 2