PC-Compounds ::= { { id { id cid 60190904 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 10, 14, 45, 28, 29, 7, 8, 10, 17, 7, 8, 13, 30, 14, 31, 17, 32, 10, 11, 12, 33, 15, 34, 35, 16, 36, 37, 18, 19, 38, 39, 16, 40, 41, 42, 43, 20, 21, 22, 44, 23, 46, 24, 25, 23, 47, 48, 26, 49, 27, 50, 28, 51, 28, 52, 53, 54, 55 }, order { double, single, single, single, single, single, single, single, triple, single, 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, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 13, bottom 8, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 6, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 6, bottom 17, below 32, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 4058, 10, -3 }, { 442, 10, -4 }, { -38717, 10, -4 }, { 20142, 10, -4 }, { 13613, 10, -4 }, { -78, 10, -4 }, { 1156, 10, -3 }, { 10202, 10, -4 }, { 38006, 10, -4 }, { 33178, 10, -4 }, { 53035, 10, -4 }, { 35952, 10, -4 }, { -10624, 10, -4 }, { 12195, 10, -4 }, { 59423, 10, -4 }, { 49684, 10, -4 }, { 12094, 10, -4 }, { -23512, 10, -4 }, { -7063, 10, -4 }, { -32838, 10, -4 }, { -2743, 10, -3 }, { -16389, 10, -4 }, { -29277, 10, -4 }, { -25704, 10, -4 }, { -32943, 10, -4 }, { -29495, 10, -4 }, { -36735, 10, -4 }, { -3501, 10, -3 }, { -4429, 10, -3 }, { -4792, 10, -4 }, { 14409, 10, -4 }, { 8762, 10, -4 }, { 33018, 10, -4 }, { 55262, 10, -4 }, { 57016, 10, -4 }, { 32101, 10, -4 }, { 28779, 10, -4 }, { 20892, 10, -4 }, { 12605, 10, -4 }, { 60112, 10, -4 }, { 69467, 10, -4 }, { 51102, 10, -4 }, { 50944, 10, -4 }, { 2871, 10, -4 }, { 1129, 10, -4 }, { -4293, 10, -3 }, { -13606, 10, -4 }, { -36533, 10, -4 }, { -21411, 10, -4 }, { -34343, 10, -4 }, { -28125, 10, -4 }, { -4095, 10, -3 }, { -46661, 10, -4 }, { -53692, 10, -4 }, { -37057, 10, -4 } }, y { { -2203, 10, -4 }, { -9773, 10, -4 }, { 39756, 10, -4 }, { -4412, 10, -4 }, { -19549, 10, -4 }, { -753, 10, -3 }, { -11842, 10, -4 }, { -3034, 10, -4 }, { 6699, 10, -4 }, { -344, 10, -4 }, { 4576, 10, -4 }, { 21826, 10, -4 }, { -17952, 10, -4 }, { -6029, 10, -4 }, { 17281, 10, -4 }, { 28104, 10, -4 }, { -12194, 10, -4 }, { -14135, 10, -4 }, { -31438, 10, -4 }, { -23802, 10, -4 }, { -187, 10, -4 }, { -41107, 10, -4 }, { -37289, 10, -4 }, { 7509, 10, -4 }, { 5542, 10, -4 }, { 20932, 10, -4 }, { 18965, 10, -4 }, { 2666, 10, -3 }, { 44972, 10, -4 }, { 137, 10, -3 }, { -22397, 10, -4 }, { 7357, 10, -4 }, { 2961, 10, -4 }, { 3752, 10, -4 }, { -4408, 10, -4 }, { 24531, 10, -4 }, { 25589, 10, -4 }, { -9799, 10, -4 }, { 4922, 10, -4 }, { 16879, 10, -4 }, { 18907, 10, -4 }, { 30444, 10, -4 }, { 37358, 10, -4 }, { -34914, 10, -4 }, { -5943, 10, -4 }, { -21012, 10, -4 }, { -51606, 10, -4 }, { -44817, 10, -4 }, { 32, 10, -2 }, { -325, 10, -4 }, { 26878, 10, -4 }, { 22776, 10, -4 }, { 55504, 10, -4 }, { 39979, 10, -4 }, { 44704, 10, -4 } }, z { { -15258, 10, -4 }, { -35043, 10, -4 }, { 3086, 10, -4 }, { -5035, 10, -4 }, { 25279, 10, -4 }, { -5028, 10, -4 }, { -14035, 10, -4 }, { 5419, 10, -4 }, { 6699, 10, -4 }, { -5612, 10, -4 }, { 8588, 10, -4 }, { 5321, 10, -4 }, { -827, 10, -4 }, { -27971, 10, -4 }, { 3165, 10, -4 }, { 7457, 10, -4 }, { 16435, 10, -4 }, { 2899, 10, -4 }, { -798, 10, -4 }, { 6656, 10, -4 }, { 2945, 10, -4 }, { 2956, 10, -4 }, { 6683, 10, -4 }, { 1445, 10, -3 }, { -8517, 10, -4 }, { 14496, 10, -4 }, { -8471, 10, -4 }, { 3034, 10, -4 }, { -897, 10, -3 }, { -9511, 10, -4 }, { -14121, 10, -4 }, { 8597, 10, -4 }, { 15657, 10, -4 }, { 19305, 10, -4 }, { 3767, 10, -4 }, { -4586, 10, -4 }, { 12694, 10, -4 }, { -33448, 10, -4 }, { -27856, 10, -4 }, { -7767, 10, -4 }, { 7176, 10, -4 }, { 18077, 10, -4 }, { 1763, 10, -4 }, { -3364, 10, -4 }, { -43954, 10, -4 }, { 9597, 10, -4 }, { 3037, 10, -4 }, { 9621, 10, -4 }, { 23464, 10, -4 }, { -17567, 10, -4 }, { 23487, 10, -4 }, { -1771, 10, -3 }, { -7143, 10, -4 }, { -11547, 10, -4 }, { -17191, 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 "039670B800000001" }, { 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 { 912601, 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 { 45674, 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 { "10165383 225 17474444181016536627", "10319926 262 18340757239815678250", "10675989 125 17691401910985190073", "10928967 22 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}, { 172, 10, -2 }, { -8, 10, 0 }, { 65, 10, -2 }, { 58, 10, -2 }, { -66, 10, -2 }, { 136, 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 { 1233255, 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 { 3118, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 10, 9, 6, 8, 3, 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 { "32", "1 -0.57", "10 0.57", "13 -0.11", "14 0.28", "17 0.38", "19 -0.15", "2 -0.68", "20 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.36", "4 -0.51", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.56", "50 0.15", "51 0.15", "52 0.15", "6 0.11", "7 0.22", "8 0.41", "9 0.06" } }, { 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 { 78, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "4 4 6 7 8 rings", "5 9 11 12 15 16 rings", "6 13 18 19 20 22 23 rings", "6 21 24 25 26 27 28 rings" } } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }