PC-Compounds ::= { { id { id cid 58366789 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { f, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 3, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -9716, 10, -4 }, { 1779, 10, -4 }, { -10761, 10, -4 }, { 13116, 10, -4 }, { -21054, 10, -4 }, { -15073, 10, -4 }, { 17562, 10, -4 }, { 24147, 10, -4 }, { 10716, 10, -4 }, { -30815, 10, -4 }, { -22123, 10, -4 }, { -17933, 10, -4 }, { -1534, 10, -3 }, { -24949, 10, -4 }, { -8149, 10, -4 }, { 19499, 10, -4 }, { 26714, 10, -4 }, { 999, 10, -3 }, { 26962, 10, -4 }, { 33054, 10, -4 }, { 20671, 10, -4 } }, y { { -11175, 10, -4 }, { 3038, 10, -4 }, { 411, 10, -4 }, { 901, 10, -4 }, { -1747, 10, -4 }, { 11592, 10, -4 }, { -13594, 10, -4 }, { 10573, 10, -4 }, { 2926, 10, -4 }, { -4401, 10, -4 }, { 7168, 10, -4 }, { -9963, 10, -4 }, { 21221, 10, -4 }, { 9538, 10, -4 }, { 1264, 10, -3 }, { -16158, 10, -4 }, { -15386, 10, -4 }, { -2062, 10, -3 }, { 9153, 10, -4 }, { 9293, 10, -4 }, { 20917, 10, -4 } }, z { { -7087, 10, -4 }, { 6285, 10, -4 }, { -17, 10, -4 }, { -2, 10, -1 }, { 10974, 10, -4 }, { -9406, 10, -4 }, { -765, 10, -4 }, { 2017, 10, -4 }, { -12498, 10, -4 }, { 6793, 10, -4 }, { 17243, 10, -4 }, { 17516, 10, -4 }, { -4201, 10, -4 }, { -13662, 10, -4 }, { -17811, 10, -4 }, { 9712, 10, -4 }, { -65, 10, -2 }, { -4327, 10, -4 }, { 1251, 10, -3 }, { -4208, 10, -4 }, { 1066, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037A9B4500000001" }, { 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 { 150205, 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 { "10857977 72 17677342739183191857", "12932741 1 18041280963196038855", "15310529 11 17968672531329124846", "21040471 1 14117250394795154745", "24536 1 17240482507123516374", "29004967 10 18187093883177313376", "369184 2 15936960937699327520", "5084963 1 17969519133496296488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 15149, 10, -2 }, { 319, 10, -2 }, { 13, 10, -1 }, { 96, 10, -2 }, { 65, 10, -2 }, { 1, 10, -2 }, { -5, 10, -2 }, { -29, 10, -2 }, { -43, 10, -2 }, { 33, 10, -2 }, { 22, 10, -2 }, { -42, 10, -2 }, { -1, 10, -2 }, { 45, 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 { 275848, 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 { 991, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 3, 7, 4, 2, 5 } } } } }, 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 { "4", "1 -0.34", "2 -0.56", "3 0.62", "4 0.28" } }, { 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 { 2, 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", "3 3 5 6 hydrophobe", "3 4 7 8 hydrophobe" } } }, count { heavy-atom 8, 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 1 } } }