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0.6925 0.2701 0.7957 -0.3722 0.5942 0.3857 -2.7857 0.2387 -3.4955 0.9985 2.0399 -0.2071 1.8758 -0.3712 0.6701 -0.4371 1.2797 1.5498 -2.1099 1.8844 1.8219 0.8554 0.1073 1.0732 1.6792 0.682 0.3119 -1.9135 -3.4609 2.072 -2.8349 -3.8211 -4.3699 2.9844 -1.0578 -0.7386 2.6866 -1.3096 0.5423 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044BD64F00000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.6126 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.045 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 12829492532553258789 10299344 5 18186239524336212848 10533779 47 16415489220842117350 10930396 42 18201433666803582766 11456790 92 17418378008415043929 12498461 61 18202274814674382406 12539745 222 18340486673360560953 12592606 108 18186801391572481032 12758862 56 18340762723486803561 13540713 4 17058104185742883068 13811026 1 17988932145710007751 150020 25 12901552342630858952 15198563 99 14129332933001379902 15320294 125 18408881846159246110 15347590 135 16272214067469670675 15773216 30 12901809589792876752 15840311 113 17385728049045856332 1818759 1 18113338604621006346 20105231 36 14779267519049196409 2026 5 17968370140094240202 21057603 130 17748825238197411518 21304304 249 18408605881039571422 21403212 168 15770056121123538252 22122407 14 11959148897289529066 22224240 67 16128654154541436148 23569917 315 17895762932604424043 23576562 1 13335318527357726387 3178227 256 16988560217309602536 3383291 50 18272373087634321643 4173938 188 14764340588071704639 4353968 344 18412816990185852765 4366758 6 16486976201945702598 439807 62 17967250897744843378 5028188 123 13551476986420054275 54039377 194 18113336397350785096 57527452 28 18040999531285273394 6081469 158 16515400755889295042 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 684.82 32.35 2.23 1.97 13.99 0.29 1.81 15.1 -16.81 -0.88 -0.13 3.72 0.65 -1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1468.784 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 378.4 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 4 91 78 16 81 51 11 96 86 55 65 22 94 18 77 31 79 57 73 83 70 49 97 29 35 8 28 25 50 41 87 64 59 48 67 88 95 68 12 46 71 74 75 93 90 39 82 72 43 60 14 26 56 54 85 62 20 66 92 42 69 21 6 52 76 33 84 37 61 5 34 89 32 19 24 17 38 3 45 53 13 40 30 10 63 36 80 58 9 47 7 15 27 44 23 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.2 14 -0.15 15 0.08 16 0.08 17 0.04 18 0.23 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 0.66 25 -0.15 26 -0.15 27 0.28 28 0.57 3 -0.36 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.57 50 0.37 54 0.15 55 0.15 56 0.5 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.57 8 -0.55 9 -0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 5 24 anion 5 1 7 12 17 18 rings 6 10 14 15 16 19 20 rings 6 17 18 21 22 25 26 rings 6 30 31 32 33 34 35 rings 35 0 0 0 1 0 1 0 1 3