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Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 91.507 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 17835256549438762726 11513181 2 18341897359378647454 11578080 2 18058146433223183464 12156800 1 18267839796981975744 12293681 4 17898866891855671402 12788726 201 18336541741724516605 13122387 1 17618214006450923245 1361 2 18124025738265366061 14114211 80 18057335989816223577 15297060 5 18200313208399122233 15664445 248 16538477648771422663 15968369 153 18270108158817294761 17921350 177 17679295265870916021 19319366 153 17749953245936483329 19930381 70 16177637754014885631 20764821 26 18267580217853911487 20775438 99 17981302527567555719 21857420 4 16904048442547856263 23559900 14 17111847068467824837 238 59 17616548254518485049 3052486 1 18336253609432822960 3388396 114 17619912098854364701 35225 105 18335968810330767349 354706 35 17827896470063163557 4066623 53 18053653965354984957 463206 1 15887446218343821733 5171179 24 18128253600401931504 5776283 40 17836665023474864358 5895379 119 18338783581044838163 59444896 2 17968645069904288104 6287921 2 17549815591547677725 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 720.12 8.65 6.87 2.03 1.07 0.24 -0.87 6.88 2.6 6.69 2.26 -1.07 -0.89 -1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1576.943 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 385.6 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 42 40 82 25 50 57 56 34 9 80 64 4 37 30 70 11 46 60 18 28 35 12 49 68 2 81 33 10 39 36 16 83 77 43 45 14 62 51 44 7 24 52 5 29 61 69 3 75 20 38 17 41 23 79 76 21 32 59 6 13 31 63 78 48 8 65 15 26 47 66 53 74 27 67 58 72 19 73 22 55 54 71 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.68 10 -0.73 11 -0.81 13 0.14 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 25 0.03 27 -0.15 28 0.27 29 0.27 3 -0.57 30 0.08 31 0.62 32 -0.15 33 -0.15 34 0.57 35 0.27 36 0.27 4 -0.53 47 0.4 48 0.4 49 0.15 5 -0.53 56 0.45 57 0.45 58 0.15 59 0.15 6 -0.57 60 0.37 7 -0.53 71 0.45 8 -0.57 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 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 donor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 5 11 35 36 37 38 rings 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings 38 5 3 2 0 0 0 0 1 168