PC-Compounds ::= { { id { id cid 71167805 }, 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, 28, 29, 30, 31 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 8, 14, 13, 15, 13, 6, 7, 8, 7, 9, 10, 12, 16, 17, 18, 11, 13, 19, 20, 11, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, 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, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { -34431, 10, -4 }, { 42413, 10, -4 }, { 25446, 10, -4 }, { -15408, 10, -4 }, { 5889, 10, -4 }, { -23547, 10, -4 }, { -1858, 10, -4 }, { -21213, 10, -4 }, { 20374, 10, -4 }, { 84, 10, -4 }, { -13466, 10, -4 }, { -26205, 10, -4 }, { 29364, 10, -4 }, { -39531, 10, -4 }, { 52089, 10, -4 }, { -18494, 10, -4 }, { -33068, 10, -4 }, { 2705, 10, -4 }, { 22082, 10, -4 }, { 23464, 10, -4 }, { 6025, 10, -4 }, { -17276, 10, -4 }, { -16825, 10, -4 }, { -32, 10, -1 }, { -31859, 10, -4 }, { -50173, 10, -4 }, { -38877, 10, -4 }, { -34811, 10, -4 }, { 62028, 10, -4 }, { 50598, 10, -4 }, { 51442, 10, -4 } }, y { { -508, 10, -3 }, { -382, 10, -4 }, { 2687, 10, -4 }, { 7395, 10, -4 }, { -3783, 10, -4 }, { 1986, 10, -3 }, { 7771, 10, -4 }, { -4539, 10, -4 }, { -339, 10, -3 }, { -15717, 10, -4 }, { -16095, 10, -4 }, { 26297, 10, -4 }, { 13, 10, -4 }, { -17688, 10, -4 }, { 2651, 10, -4 }, { 27149, 10, -4 }, { 17647, 10, -4 }, { 17071, 10, -4 }, { 4033, 10, -4 }, { -1313, 10, -3 }, { -2478, 10, -3 }, { -2571, 10, -3 }, { 28863, 10, -4 }, { 35497, 10, -4 }, { 19651, 10, -4 }, { -16282, 10, -4 }, { -25224, 10, -4 }, { -20993, 10, -4 }, { 1989, 10, -4 }, { 12825, 10, -4 }, { -4607, 10, -4 } }, z { { -3023, 10, -4 }, { 2649, 10, -4 }, { -12672, 10, -4 }, { 4533, 10, -4 }, { 6805, 10, -4 }, { 5666, 10, -4 }, { 7818, 10, -4 }, { 235, 10, -4 }, { 10333, 10, -4 }, { 2508, 10, -4 }, { -777, 10, -4 }, { -7911, 10, -4 }, { -1393, 10, -4 }, { -7319, 10, -4 }, { -7452, 10, -4 }, { 12126, 10, -4 }, { 10648, 10, -4 }, { 11131, 10, -4 }, { 18226, 10, -4 }, { 14321, 10, -4 }, { 1663, 10, -4 }, { -4043, 10, -4 }, { -12952, 10, -4 }, { -6639, 10, -4 }, { -14521, 10, -4 }, { -9484, 10, -4 }, { 603, 10, -4 }, { -16634, 10, -4 }, { -2948, 10, -4 }, { -11191, 10, -4 }, { -15615, 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 "043DEF3D00000001" }, { 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 { 398501, 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 { 20297, 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 { "10756046 5 18196369225783273103", "11206711 2 18341038662725305429", "12032990 46 18199183082761606515", "12186901 62 18343584018762787413", "12251169 10 9295293845702438674", "13380535 21 18128258879016094579", "14614273 12 18338235960309763701", "14993402 34 18041275551642942246", "15775835 57 18188494566755286792", "16945 1 18410845590731406171", "18186145 218 17988641865902744776", "187816 3 18261389000953669659", "19433438 38 17918279740375165774", "1986462 14 18202286883605668040", "200 152 17749387104616424339", "20300324 65 18412547630130085828", "20645476 183 17895469331811143427", "20645477 56 18340212903396280240", "20645477 70 16988575576523869542", "20871999 31 18343018886955670469", "21029758 27 18264772232871441763", "21501502 16 18266170630772375075", "23402539 116 18412821412715011046", "23557571 272 18059582381733164180", "23559900 14 18059575729704425202", "23598291 2 17823686478567883690", "2748010 2 18127406753178192571", "3268164 11 18342170072563564253", "53812653 8 18408317774633505323", "559249 180 18266173938562103938", "573450 72 18335972083201185818", "603831 33 18261661632228740651", "68521 5 18410848885208425917", "77492 1 17967807224341703642" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29109, 10, -2 }, { 787, 10, -2 }, { 208, 10, -2 }, { 1, 10, 0 }, { 873, 10, -2 }, { 83, 10, -2 }, { -5, 10, -2 }, { 8, 10, -2 }, { -265, 10, -2 }, { -307, 10, -2 }, { -34, 10, -2 }, { 26, 10, -2 }, { 13, 10, -2 }, { -43, 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 { 592989, 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 { 1701, 10, -1 } } } } }, 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 { 1, 34, 72, 49, 63, 14, 18, 64, 46, 19, 52, 54, 35, 27, 57, 66, 59, 32, 12, 24, 42, 20, 37, 40, 62, 21, 58, 61, 68, 22, 44, 53, 15, 8, 51, 38, 29, 50, 41, 47, 17, 25, 7, 31, 71, 39, 69, 30, 10, 3, 48, 26, 65, 9, 60, 4, 55, 43, 5, 23, 67, 28, 56, 45, 2, 11, 16, 13, 6, 70, 33, 36 } } } } }, 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 { "17", "1 -0.36", "10 -0.15", "11 -0.15", "13 0.66", "14 0.28", "15 0.28", "18 0.15", "2 -0.43", "21 0.15", "22 0.15", "3 -0.57", "4 -0.14", "5 -0.14", "6 0.14", "7 -0.15", "8 0.08", "9 0.2" } }, { 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 { 5, 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 { "4", "1 1 acceptor", "1 12 hydrophobe", "1 3 acceptor", "6 4 5 7 8 10 11 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 1 } } }