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0.4648 -0.0856 0.1499 -2.114 0.4742 1.3024 0.2973 1.3241 1.7365 1.1993 1.239 1.684 0.341 -0.29 0.3132 -1.4846 -0.3135 -2.031 -2.2938 -1.7115 0.0472 1.4051 1.5539 0.7347 -1.8656 -1.5446 -0.6016 0.0389 1.2178 -0.184 -2.26 -2.6687 -2.575 1.6294 -0.0863 1.7117 2.3953 -0.5412 1.524 1.5868 2.3877 1.2474 -2.0243 0.1169 -2.9656 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036B06B400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 118.3645 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.996 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18412823595676657669 10290309 65 18052822734643877552 10305334 12 17534309466164294104 1100329 8 18263936440688255795 11049842 53 18042984231309762004 11513181 2 18198621223392431094 12156800 1 15865170409233641542 12422481 6 18119798369158704648 12788726 201 17759527664220785490 12925494 130 18409448107157561665 14394314 77 17977674099813610592 14844126 61 16896511586112075696 14932702 115 18118432625065863694 15320294 125 17467330654418081384 15351339 4 17756423755605967154 15439362 3 18409721834019187853 15775530 1 18189633798393564587 15927050 60 18269837695150378759 15968369 26 18117279361959275286 16728300 4 17393022350744369979 19311894 1 16468689889827103766 20028762 73 16396929812094774771 20587220 46 15895222394325879885 20642791 35 18338797801866372895 229767 44 17474386254871789208 23559900 14 18412540981388979377 238918 7 17980486981601694102 24771750 20 18262818331567447245 3178227 256 17901412021389040929 3298306 158 18196941178367526356 4403749 210 17763725986601340144 45266715 3 18263620975446094261 463206 1 18264785259201029158 5047190 48 17545045256881219748 5080951 261 17181045305672683032 5171179 24 18338245945766413795 5265222 85 17833841843215145068 532947 4 18410853274000416220 56638632 10 18050588261228924769 9961470 85 18410572882052491793 9980921 221 17474698061219788126 9981440 41 18191864737888515305 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 657.19 11.19 7.88 1.57 3.25 2.62 0.3 2.9 0.93 -11.04 -2.47 -0.41 -0.09 5.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1435.169 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 354.2 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 30 17 9 26 18 15 33 13 27 36 19 5 10 12 6 25 28 35 16 21 20 4 8 14 32 34 23 24 37 29 22 7 31 2 11 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.34 10 0.21 11 0.21 12 0.3 13 0.41 14 0.3 15 0.08 16 0.54 17 0.09 18 0.17 2 -0.57 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 0.54 3 -0.57 30 0.09 31 -0.15 32 -0.15 33 0.16 34 0.16 4 -0.69 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 7 -0.55 8 -0.62 9 0.26 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 acceptor 1 7 donor 1 8 acceptor 3 14 19 20 hydrophobe 4 4 9 10 11 rings 6 15 17 21 22 24 25 rings 6 6 18 23 26 27 28 rings 6 8 30 31 32 33 34 rings 7 1 5 9 12 15 16 17 rings 34 0 0 0 0 0 0 0 1 2