PC-Compounds ::= { { id { id cid 70793503 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, element { cl, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14 }, aid2 { 15, 6, 14, 4, 5, 16, 17, 6, 18, 19, 7, 8, 9, 10, 20, 11, 21, 13, 22, 12, 23, 12, 24, 25, 15, 26, 15, 27 }, order { single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, conformers { { x { { 58736, 10, -4 }, { 21084, 10, -4 }, { -8339, 10, -4 }, { 326, 10, -4 }, { -23019, 10, -4 }, { 15141, 10, -4 }, { -30039, 10, -4 }, { -29727, 10, -4 }, { 2181, 10, -3 }, { -43771, 10, -4 }, { -43456, 10, -4 }, { -50478, 10, -4 }, { 35455, 10, -4 }, { 34355, 10, -4 }, { 41922, 10, -4 }, { -586, 10, -3 }, { -5633, 10, -4 }, { -2203, 10, -4 }, { -2046, 10, -4 }, { -24923, 10, -4 }, { -24366, 10, -4 }, { 16667, 10, -4 }, { -49237, 10, -4 }, { -48679, 10, -4 }, { -61168, 10, -4 }, { 40921, 10, -4 }, { 38813, 10, -4 } }, y { { 1072, 10, -4 }, { 11759, 10, -4 }, { -263, 10, -4 }, { -364, 10, -4 }, { -74, 10, -4 }, { -339, 10, -4 }, { -12065, 10, -4 }, { 12093, 10, -4 }, { -12405, 10, -4 }, { -11885, 10, -4 }, { 12272, 10, -4 }, { 284, 10, -4 }, { -12031, 10, -4 }, { 11723, 10, -4 }, { 223, 10, -4 }, { -8996, 10, -4 }, { 84, 10, -2 }, { -9041, 10, -4 }, { 845, 10, -3 }, { -2161, 10, -3 }, { 21502, 10, -4 }, { -21912, 10, -4 }, { -2122, 10, -3 }, { 21747, 10, -4 }, { 425, 10, -4 }, { -21354, 10, -4 }, { 21593, 10, -4 } }, z { { -4503, 10, -4 }, { 2908, 10, -4 }, { -5901, 10, -4 }, { 6848, 10, -4 }, { -3273, 10, -4 }, { 3967, 10, -4 }, { -2036, 10, -4 }, { -2054, 10, -4 }, { 2574, 10, -4 }, { 42, 10, -3 }, { 402, 10, -4 }, { 1638, 10, -4 }, { -78, 10, -4 }, { 326, 10, -4 }, { -1238, 10, -4 }, { -12089, 10, -4 }, { -12094, 10, -4 }, { 13079, 10, -4 }, { 12954, 10, -4 }, { -2944, 10, -4 }, { -2976, 10, -4 }, { 3479, 10, -4 }, { 1389, 10, -4 }, { 1357, 10, -4 }, { 3552, 10, -4 }, { -122, 10, -3 }, { -464, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0438391F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 353515, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 15223, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18340768242815813815", "10680689 15 17749389256864356093", "11287383 113 18335985341522368640", "12107183 9 17689716359547818641", "12236239 1 17917714599909087592", "12815109 37 10952052247222387756", "128620 24 15647052655380034135", "13167823 11 18410853265553211627", "13760787 19 18413105056708384103", "13897977 58 18408605851307174685", "14123238 8 18259984872695678694", "14251718 22 18335704957256399982", "14341114 176 18410863139735408873", "15239154 128 18410573985368105737", "15242433 33 18412262817964033078", "17834072 33 18410575110501493604", "17844677 252 18341620334051247713", "18186145 218 18114454604496342794", "200 152 18202002126962746082", "20645477 70 18341333280307762422", "21267235 1 18410581712272500251", "2297311 6 18271815622406384661", "23402539 116 17676201368904200316", "23402655 69 18410855438943508148", "23557571 272 18409170982566100933", "23559900 14 18341043099083864945", "300161 21 18335130982032213583", "3004659 81 18336268930198606070", "3268164 11 16805593759953689511", "3545911 37 18410856555619258789", "42 15 18409730655664820087", "4214541 1 18411699872585004433", "42788 4 18410575089306212356", "474 4 17459475622599503084", "4990 188 18343589533970371998", "5104073 3 18410008827595409651", "522135 26 18413106143651335194", "542803 24 17530966882048910820", "77779 3 18410855460376094651", "9709674 26 18411142441533280855" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30558, 10, -2 }, { 1256, 10, -2 }, { 137, 10, -2 }, { 72, 10, -2 }, { 266, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -37, 10, -2 }, { 97, 10, -2 }, { -4, 10, -1 }, { -2, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 638094, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 173, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 9, 2, 12, 5, 7, 8, 1, 11, 6, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "23", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.16", "15 0.18", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 0.14", "4 0.14", "5 -0.14", "6 0.17", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "3", "1 2 acceptor", "6 2 6 9 13 14 15 rings", "6 5 7 8 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }