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ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043E1FBB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.9814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.92 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18265893743290566155 10411042 1 18266457599460780194 10816530 90 18334009510811867528 11093857 5 17387140977422623659 11135609 187 18265339598209992484 11386260 185 18337936932082056517 11497681 19 18197212771369034575 11621639 179 18042956585169630765 12166972 35 18131633352989473203 12788726 201 17829898633824557554 13008946 119 17553202512173276664 13533116 47 18130787896966646072 13540713 4 18188781681087569075 1361 2 18343866606790863670 13757389 114 17408542649356268256 14117953 113 18340773732817590380 14725015 67 18409439269064159688 14790565 3 17403466165764287576 14931854 50 18263101967682743566 15183329 4 18336267830032545167 15198563 99 18052267198220215068 15351334 14 18189035612633884583 15400415 2 17764309844286694664 15439362 3 18194403523201598836 15475509 8 18127982901059575867 15840311 113 18408887348476328589 15890870 6 18336836394658138348 15927050 60 18052539056422602182 16067689 134 17907864998802589025 16988056 13 18409727366121473700 16994733 274 15285649763077705470 20642791 35 18409162229760134314 21049683 271 18260839201915607580 21279426 13 18336259068647356021 21365058 113 18339933610336471478 21781055 127 16558489513092116587 22311459 1 18339079290140104867 23559900 14 18411415128832122779 23576562 1 18409444817518601111 244849 19 17822587108810977699 24771750 20 18118416261409504700 249999 5 18339637949098859720 27425 322 15359121471715178516 3411729 13 18262227945109698648 3534868 343 18046920277570183678 394071 54 18341889714789936898 4017518 198 17985272022701151212 4093350 32 17632577171288224096 4144715 1 18188213208343976241 5081480 168 18334283254288251005 5104073 3 18113612388350728025 5109719 28 18335703909263359528 54076057 127 18268157620483287683 5912855 24 17842268453080330215 6669772 16 18269839894843449772 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 639.67 18.58 5.23 1.17 29.11 5.37 0.23 -6.47 5.8 -11.16 0.26 -0.34 -0.25 3.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1435.25 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 29 92 35 34 41 70 88 24 91 76 60 3 69 93 38 84 17 48 65 77 90 67 46 89 51 79 4 75 40 55 72 33 83 50 74 37 31 59 86 15 62 63 42 71 19 5 85 30 36 21 39 28 22 64 73 6 47 87 44 14 20 82 16 66 56 8 18 49 80 10 57 58 43 94 53 27 25 7 52 26 81 11 13 2 68 78 12 54 9 61 23 45 32 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.19 10 0.41 12 -0.15 13 -0.15 14 -0.15 15 0.51 17 0.62 18 0.17 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 0.19 25 0.17 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.87 30 -0.15 31 0.14 32 -0.15 33 0.16 34 0.15 35 0.15 36 0.15 37 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 51 0.15 52 0.15 6 -0.62 7 -0.62 9 0.31 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 donor 1 6 acceptor 1 7 acceptor 3 3 5 10 cation 3 4 5 17 cation 6 16 20 21 23 24 27 rings 6 4 5 8 9 10 17 rings 6 6 18 22 25 28 30 rings 6 7 19 26 29 32 33 rings 6 8 9 11 12 13 14 rings 33 0 0 0 0 0 0 0 1 3