PC-Compounds ::= { { id { id cid 69121715 }, 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, 32, 33, 34, 35, 36, 37, 38, 39 }, element { p, o, o, o, o, o, o, o, o, o, n, n, n, 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, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 21, 22, 22 }, aid2 { 5, 7, 8, 10, 14, 17, 15, 30, 16, 31, 18, 19, 38, 39, 23, 14, 19, 20, 14, 21, 29, 19, 23, 36, 15, 16, 24, 17, 25, 18, 26, 27, 28, 22, 32, 33, 34, 35, 23, 37 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 2, top 12, bottom 11, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 16, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 15, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 16, bottom 18, below 26, parity clockwise, type tetrahedral } }, 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, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 40398, 10, -4 }, { 4289, 10, -4 }, { -16475, 10, -4 }, { 3209, 10, -4 }, { 29959, 10, -4 }, { -33322, 10, -4 }, { 50657, 10, -4 }, { 31882, 10, -4 }, { -31178, 10, -4 }, { 46832, 10, -4 }, { -14794, 10, -4 }, { -17375, 10, -4 }, { -32237, 10, -4 }, { -8659, 10, -4 }, { -5816, 10, -4 }, { 6583, 10, -4 }, { 14224, 10, -4 }, { 2345, 10, -3 }, { -27186, 10, -4 }, { -8518, 10, -4 }, { -161, 10, -2 }, { -13458, 10, -4 }, { -26364, 10, -4 }, { -3429, 10, -4 }, { 12089, 10, -4 }, { 19869, 10, -4 }, { 30911, 10, -4 }, { 17763, 10, -4 }, { -14822, 10, -4 }, { -13277, 10, -4 }, { 11516, 10, -4 }, { 924, 10, -4 }, { -18695, 10, -4 }, { -6135, 10, -4 }, { -23157, 10, -4 }, { -41136, 10, -4 }, { -8307, 10, -4 }, { 58602, 10, -4 }, { 35946, 10, -4 } }, y { { -12604, 10, -4 }, { 8774, 10, -4 }, { 25203, 10, -4 }, { 3757, 10, -3 }, { -132, 10, -3 }, { 6447, 10, -4 }, { -415, 10, -3 }, { -21128, 10, -4 }, { -39077, 10, -4 }, { -20658, 10, -4 }, { -2166, 10, -4 }, { 18572, 10, -4 }, { -16221, 10, -4 }, { 1072, 10, -3 }, { 17393, 10, -4 }, { 25605, 10, -4 }, { 16482, 10, -4 }, { 6721, 10, -4 }, { -3203, 10, -4 }, { -13545, 10, -4 }, { 14333, 10, -4 }, { -25887, 10, -4 }, { -27861, 10, -4 }, { 9793, 10, -4 }, { 28433, 10, -4 }, { 22076, 10, -4 }, { 12195, 10, -4 }, { 179, 10, -4 }, { 28424, 10, -4 }, { 29726, 10, -4 }, { 42218, 10, -4 }, { -12514, 10, -4 }, { 3808, 10, -4 }, { 16262, 10, -4 }, { 20127, 10, -4 }, { -17217, 10, -4 }, { -34545, 10, -4 }, { -8637, 10, -4 }, { -29095, 10, -4 } }, z { { 204, 10, -4 }, { -9516, 10, -4 }, { 15028, 10, -4 }, { 16, 10, -3 }, { -488, 10, -3 }, { 9622, 10, -4 }, { 9412, 10, -4 }, { 1099, 10, -3 }, { 2754, 10, -4 }, { -10702, 10, -4 }, { -1704, 10, -4 }, { -12131, 10, -4 }, { 6191, 10, -4 }, { -3469, 10, -4 }, { 10009, 10, -4 }, { 714, 10, -3 }, { -2375, 10, -4 }, { 4801, 10, -4 }, { 502, 10, -3 }, { -6612, 10, -4 }, { -26002, 10, -4 }, { -5423, 10, -4 }, { 1483, 10, -4 }, { 17566, 10, -4 }, { 16158, 10, -4 }, { -9921, 10, -4 }, { 10642, 10, -4 }, { 1148, 10, -3 }, { -11504, 10, -4 }, { 2302, 10, -3 }, { -1831, 10, -4 }, { -11815, 10, -4 }, { -2748, 10, -3 }, { -30108, 10, -4 }, { -32054, 10, -4 }, { 10996, 10, -4 }, { -9401, 10, -4 }, { 13013, 10, -4 }, { 15019, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041EB6B300000001" }, { 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 { 304482, 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 { 81265, 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 { "11578080 2 18115576166613772708", "12173636 292 17979072678804309396", "12506688 2 18339076115899985186", "12553582 1 18340209686687269630", "12633257 1 18200049403223542867", "12714826 92 18186517679107771436", "13027679 85 18412819175110928533", "13140716 1 18342741870181237683", "13533116 47 17836931475200025987", "14081887 123 18268689681168968818", "14178342 30 18126275578803961416", "14787075 74 18189899902119854304", "14863182 85 16894556654342839887", "15422964 175 18270675493230757376", "16945 1 17193191661968425249", "1813 80 17676770988662296525", "20291156 8 18410014372757280378", "20600515 1 18201734932779194320", "20775530 9 18191869139476288274", "21421861 104 17908437083850067251", "22445834 79 17694226968772987531", "23559900 14 18197210575690758145", "238078 22 18339092535876384494", "58807428 26 17767424386870051937", "7097593 13 18126572446916443699" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40941, 10, -2 }, { 683, 10, -2 }, { 417, 10, -2 }, { 14, 10, -1 }, { 828, 10, -2 }, { 65, 10, -2 }, { 69, 10, -2 }, { 646, 10, -2 }, { -101, 10, -2 }, { -186, 10, -2 }, { -39, 10, -2 }, { -48, 10, -2 }, { -72, 10, -2 }, { 47, 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 { 844244, 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 { 2359, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 39, 15, 13, 36, 33, 45, 24, 34, 17, 23, 30, 12, 27, 29, 19, 14, 37, 40, 25, 35, 38, 32, 5, 26, 31, 43, 41, 8, 18, 42, 7, 21, 16, 11, 9, 22, 44, 20, 2, 28, 6, 4, 10, 3 } } } } }, 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 { "31", "1 1.51", "10 -0.7", "11 -0.47", "12 -0.9", "13 -0.49", "14 0.85", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.69", "2 -0.56", "20 -0.04", "21 0.27", "22 -0.14", "23 0.62", "29 0.36", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "36 0.37", "37 0.15", "38 0.5", "39 0.5", "4 -0.68", "5 -0.55", "6 -0.57", "7 -0.77", "8 -0.77", "9 -0.57" } }, { 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 { 6, 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 { "16", "1 10 acceptor", "1 12 cation", "1 12 donor", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 10 anion", "5 2 14 15 16 17 rings", "6 11 13 19 20 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }