PC-Compounds ::= { { id { id cid 8441 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 13, 13, 13, 14, 14, 14 }, aid2 { 11, 13, 12, 14, 11, 12, 7, 9, 11, 8, 10, 12, 8, 15, 16, 10, 17, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, double, 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, 22, 23, 24 }, conformers { { x { { 35347, 10, -4 }, { -35347, 10, -4 }, { 33566, 10, -4 }, { -33565, 10, -4 }, { 13821, 10, -4 }, { -13822, 10, -4 }, { 8542, 10, -4 }, { -5278, 10, -4 }, { 5279, 10, -4 }, { -8542, 10, -4 }, { 28229, 10, -4 }, { -28229, 10, -4 }, { 49617, 10, -4 }, { -49617, 10, -4 }, { 14851, 10, -4 }, { -9177, 10, -4 }, { 9177, 10, -4 }, { -1485, 10, -3 }, { 52958, 10, -4 }, { 52971, 10, -4 }, { 53878, 10, -4 }, { -53879, 10, -4 }, { -52962, 10, -4 }, { -52966, 10, -4 } }, y { { 7895, 10, -4 }, { -7895, 10, -4 }, { -14962, 10, -4 }, { 14962, 10, -4 }, { -1884, 10, -4 }, { 1883, 10, -4 }, { 11027, 10, -4 }, { 12911, 10, -4 }, { -12911, 10, -4 }, { -11028, 10, -4 }, { -3848, 10, -4 }, { 3848, 10, -4 }, { 6687, 10, -4 }, { -6685, 10, -4 }, { 19873, 10, -4 }, { 23057, 10, -4 }, { -23057, 10, -4 }, { -19873, 10, -4 }, { 1447, 10, -4 }, { 1451, 10, -4 }, { 16755, 10, -4 }, { -16752, 10, -4 }, { -1446, 10, -4 }, { -1448, 10, -4 } }, z { { -8, 10, -4 }, { -8, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { 14, 10, -4 }, { 2, 10, -4 }, { 14, 10, -4 }, { 1, 10, -3 }, { 1, 10, -3 }, { 3, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { -18, 10, -4 }, { -1, 10, -3 }, { 15, 10, -4 }, { 9, 10, -4 }, { 7, 10, -4 }, { -3, 10, -4 }, { -9023, 10, -4 }, { 8983, 10, -4 }, { -24, 10, -4 }, { -13, 10, -4 }, { -9013, 10, -4 }, { 8993, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000020F900000002" }, { 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 { 422317, 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 { "11401426 45 18408600375012648301", "11471102 20 18410007728126005046", "11806522 49 18410009979121521199", "12032990 46 18411704253135206743", "124424 183 9151173151699711063", "12932764 1 16844995853855752207", "13380535 76 18409168835499203386", "13690532 89 18408885126733076531", "14123238 8 18410575106137915404", "14325111 11 18410573959386961088", "14993402 34 18410855481602998431", "15196674 1 18410573946496745477", "15536298 74 18341895156534729134", "18186145 218 18114744828516705342", "18522853 276 18412546518092336809", "193761 8 17762337324240207875", "200 152 18201712964864844621", "20510252 161 18272090457042013033", "20645477 70 18341613659993940198", "21267235 1 18410583889467712318", "22485316 2 18408601448612118895", "23402539 116 18342731935932321213", "23402655 69 18341043039407795637", "23463225 33 18336827498509451094", "23559900 14 18340767027809093054", "366044 4 18410011061089536258", "449060 50 18341330076240618700", "4990 188 17988652874093575046", "5104073 3 18410575037418439632", "537710 114 18410298038156736444", "69090 78 18272649082090000023", "8809292 202 18187369891315238835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 26464, 10, -2 }, { 875, 10, -2 }, { 145, 10, -2 }, { 59, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 551104, 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 { 1506, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 5, 3, 4, 1, 6 } } } } }, 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 { "18", "1 -0.43", "10 -0.15", "11 0.63", "12 0.63", "13 0.28", "14 0.28", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.43", "3 -0.57", "4 -0.57", "5 0.09", "6 0.09", "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 { 4, 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 3 acceptor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 14, 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 } } }