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0.3679 -1.2173 -2.0517 -0.8346 0.6332 1.2755 -1.2474 0.3498 1.5654 -0.1992 1.6457 1.2042 -0.2614 0.0387 0.7462 1.856 1.0552 -0.5437 -0.8524 1.3791 1.7593 1.32 2.4584 1.8223 2.0888 -2.8833 -0.7825 2.2863 2.1637 1.371 0.8124 -1.1857 0.4841 -0.5414 -2.653 -2.7969 2.6452 1.2375 0.6149 1.0731 -0.3568 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038E3F5D00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 117.5071 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 91.497 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 16342860005137776184 10863032 1 18339645529446812535 11578080 2 17967807237459078189 11595378 159 18059855103376563106 11640471 11 17916848154771273796 12363563 72 15285357331744637558 12403814 3 17846492673357804191 12422481 6 17679892335630567361 12633257 1 17968934176626537320 12788726 201 18195542594918569992 12892183 10 18411415090383236242 13140716 1 18192988219248890922 13224815 77 18272086097824027306 133893 2 16082524186994565831 13583140 156 18059848416181250130 14081887 123 18412554206009982681 14178342 30 18261109621757189834 14223421 5 18260824865435852262 14289901 80 18410015420365226107 14341114 328 18269563886700509499 14787075 74 18119526789195819167 17349148 13 17895475937428412667 17974551 9 17683540432609617384 19315092 285 17532626083713404570 20691752 17 16805616819490903738 21033648 29 17244141523124055221 21756936 100 18198624531282016040 22907989 373 16414042305840816357 23227448 37 18341328877665214105 23559900 14 17984444974243088191 3380486 77 15791733031003221170 3797600 57 18201726197057859328 392239 28 18337953527091148843 469060 322 17345175882843854229 5081480 168 16700076850446478908 57527293 21 17704081689940959071 57527585 21 16343142416343894561 6287921 2 18410022009177575126 7097593 13 18118124658451581594 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 616.34 8.8 3.36 2.22 2.01 1.28 -1.02 0.2 4.64 -1.01 0.8 -0.19 0.17 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1366.287 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 322.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 3 16 33 12 28 41 32 26 21 24 6 36 44 1 20 48 37 31 7 27 18 38 11 30 10 23 9 4 42 22 46 43 8 25 29 19 5 49 14 45 35 17 51 39 15 47 50 40 13 34 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings 33 6 1 5 0 0 0 0 1 168