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-2.8469 -2.1644 -2.353 -0.898 -0.4541 -2.5741 -3.3531 2.1287 1.471 -2.4357 -2.0428 -3.3198 3.4069 4.1149 4.7936 4.0815 -2.4845 -3.1969 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0441FF5E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 126.6891 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18120926467645989588 11093857 51 17769654200935897271 11513181 2 17698152955223315287 12202916 173 16325092111722811073 12422481 6 17399792705704375865 12788726 201 18342181106334404321 1361 2 15672091455939371061 13642711 20 15960286252302382767 14117953 113 17039497000109908845 14840074 17 17903076625330678817 14931854 50 18337668740979470517 15001296 14 18263365802516885153 15297060 5 17628911227696407123 15351339 4 18118106190039370603 17138139 8 18195239138636355220 19319366 153 18186805785535092731 20511986 3 18335125484622190124 20764821 26 18268688611104738369 20775530 9 17984978456668406749 21796203 349 17395041767706066056 238 59 16544119225837587406 35225 105 17695874792936854930 354706 35 16751262809821549181 463206 1 18336535058686955881 474144 1 18189605064909165699 581034 39 17697860489720296563 5895379 119 18271516507941291782 6287921 2 17120570611233894467 9982175 49 18114179675893992160 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 740.7 9.38 6.34 2.99 0.4 1.91 1.09 4 -3.53 -0.75 0.73 1.44 -1.77 -5.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1526.213 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 419.8 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 21 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 -0.15 34 0.78 35 0.62 36 0.28 37 -0.12 38 -0.15 39 0.14 4 -0.56 5 -0.57 51 0.15 55 0.4 6 -0.57 64 0.15 65 0.15 66 0.4 67 0.4 68 0.37 69 0.15 7 -0.57 73 0.15 77 0.37 78 0.37 8 -0.57 9 -0.9 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 21 24 25 29 30 31 rings 39 6 6 0 3 0 3 0 1 964