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0.1691 0.2103 -2.2882 -2.2036 -2.6637 -2.7198 -1.3244 -2.0073 -0.213 -1.6641 -0.0944 0.2883 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0431BA9300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 111.9632 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.072 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18410854339437239675 10670039 82 18408045113257000060 11227688 84 17836641195830229815 11315621 246 17774716580288281991 11524674 6 15841550795552248895 12107183 9 17617378377006970689 12166972 35 18410578396563646256 12236239 1 18412545396815702678 13631057 29 18272086141470136355 13782708 43 17418089966338612183 14528608 73 18411419509804252994 14767858 380 18338231678195929359 14790565 3 18409735074975151626 15082195 135 18188493608988279076 15131766 46 16010731674776396806 15183329 4 18411418405797165313 15196674 1 18410293579721817737 15250474 111 18337941304110901859 15352257 5 15195287559969523327 1577012 14 18334579036017431508 16087824 20 18340765954974799269 16993438 75 18042697272108551763 17980427 23 18113910355484838549 18681886 176 18412542120394011624 19611394 137 17751100186956284977 20511986 3 18335124372626164775 21236236 1 18413670210702357539 22149856 69 18339656598395264771 23522609 53 18055946331441184457 23559900 14 18055629508350539555 245318 6 17460620214372940516 24771293 8 18339636849830474440 25147074 1 18335975389677397363 2747138 104 18265900340396808467 3004659 81 18336548227357274800 335352 9 18336271146607225382 34797466 226 16916789646781440560 350125 39 18408888399767324416 3633792 109 18040424487473982591 4015057 19 18114186392890865153 4073 2 18041289802312892971 4258327 124 16589165994137451078 4325135 7 18411138039423118775 474 4 17967541177109092000 497634 4 18411415099411105453 504579 68 18412540994801220661 5104073 3 18336548209713182705 513532 50 18272381841504879340 53794403 172 18191310583897078588 550186 72 18410290316064546821 9996256 80 18341894090839501275 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 593.68 17.47 3.12 1.07 3.01 0.58 -0.4 -1.39 -3.88 1.72 -0.01 -0.37 -0.25 -1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1332.031 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 315.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.43 10 -0.14 11 0.48 12 0.44 13 -0.14 14 -0.12 15 0.34 16 -0.15 17 0.62 18 0.42 19 -0.15 2 -0.56 21 0.66 23 0.31 24 -0.14 25 0.41 26 -0.15 27 0.08 28 -0.15 29 0.28 3 -0.57 30 0.27 31 0.27 34 0.15 37 0.15 4 -0.57 43 0.15 44 0.15 5 -0.53 54 0.45 6 -0.47 7 -0.62 8 -0.81 9 0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 1 8 cation 5 6 9 12 13 15 rings 6 1 10 11 14 18 21 rings 6 20 23 24 26 27 28 rings 6 6 9 10 14 16 17 rings 6 7 13 15 19 20 23 rings 31 1 1 0 0 0 0 0 1 3