PC-Compounds ::= { { id { id cid 56928027 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 16, 21, 6, 7, 11, 12, 21, 38, 8, 28, 29, 9, 30, 31, 10, 32, 33, 10, 34, 35, 36, 37, 12, 13, 16, 14, 15, 17, 16, 18, 19, 39, 20, 40, 20, 41, 42, 22, 23, 24, 25, 43, 26, 44, 27, 45, 27, 46, 47 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -30871, 10, -4 }, { -7401, 10, -4 }, { 11995, 10, -4 }, { -3919, 10, -4 }, { 8659, 10, -4 }, { 6159, 10, -4 }, { -7085, 10, -4 }, { 19084, 10, -4 }, { 5624, 10, -4 }, { 16528, 10, -4 }, { -10585, 10, -4 }, { -4893, 10, -4 }, { -25429, 10, -4 }, { -33512, 10, -4 }, { -27432, 10, -4 }, { -12805, 10, -4 }, { -47442, 10, -4 }, { -35239, 10, -4 }, { -55201, 10, -4 }, { -49107, 10, -4 }, { 16284, 10, -4 }, { 30806, 10, -4 }, { 40032, 10, -4 }, { 35204, 10, -4 }, { 53659, 10, -4 }, { 4883, 10, -3 }, { 58057, 10, -4 }, { 8219, 10, -4 }, { 2317, 10, -4 }, { -11613, 10, -4 }, { -14283, 10, -4 }, { 26291, 10, -4 }, { 23687, 10, -4 }, { 9319, 10, -4 }, { 338, 10, -3 }, { 1348, 10, -3 }, { 25778, 10, -4 }, { 13463, 10, -4 }, { -52441, 10, -4 }, { -30719, 10, -4 }, { -65999, 10, -4 }, { -55156, 10, -4 }, { 36802, 10, -4 }, { 28294, 10, -4 }, { 60846, 10, -4 }, { 52256, 10, -4 }, { 68666, 10, -4 } }, y { { -21486, 10, -4 }, { 25323, 10, -4 }, { 19041, 10, -4 }, { -21575, 10, -4 }, { 3482, 10, -4 }, { -23494, 10, -4 }, { -33475, 10, -4 }, { -28819, 10, -4 }, { -3896, 10, -3 }, { -41418, 10, -4 }, { -9777, 10, -4 }, { 21, 10, -2 }, { -10761, 10, -4 }, { 1466, 10, -4 }, { 1369, 10, -3 }, { 14584, 10, -4 }, { 751, 10, -4 }, { 25224, 10, -4 }, { 12255, 10, -4 }, { 24475, 10, -4 }, { 11911, 10, -4 }, { 12248, 10, -4 }, { 1546, 10, -3 }, { 9366, 10, -4 }, { 15789, 10, -4 }, { 9694, 10, -4 }, { 12906, 10, -4 }, { -14237, 10, -4 }, { -30662, 10, -4 }, { -41091, 10, -4 }, { -31222, 10, -4 }, { -31037, 10, -4 }, { -21225, 10, -4 }, { -31795, 10, -4 }, { -48276, 10, -4 }, { -49598, 10, -4 }, { -44564, 10, -4 }, { -4252, 10, -4 }, { -8657, 10, -4 }, { 3487, 10, -3 }, { 1168, 10, -3 }, { 33424, 10, -4 }, { 17691, 10, -4 }, { 7035, 10, -4 }, { 18281, 10, -4 }, { 7497, 10, -4 }, { 1317, 10, -3 } }, z { { -4628, 10, -4 }, { 5939, 10, -4 }, { -13671, 10, -4 }, { -2368, 10, -4 }, { 3286, 10, -4 }, { -12811, 10, -4 }, { 5547, 10, -4 }, { -6656, 10, -4 }, { 12007, 10, -4 }, { 1596, 10, -4 }, { -76, 10, -3 }, { 1898, 10, -4 }, { -2191, 10, -4 }, { -621, 10, -4 }, { 2134, 10, -4 }, { 3522, 10, -4 }, { -1918, 10, -4 }, { 3597, 10, -4 }, { -457, 10, -4 }, { 2296, 10, -4 }, { -463, 10, -3 }, { -1482, 10, -4 }, { -11437, 10, -4 }, { 11437, 10, -4 }, { -8474, 10, -4 }, { 14401, 10, -4 }, { 4445, 10, -4 }, { -18308, 10, -4 }, { -20176, 10, -4 }, { -918, 10, -4 }, { 13512, 10, -4 }, { -14607, 10, -4 }, { -25, 10, -3 }, { 19452, 10, -4 }, { 17318, 10, -4 }, { -5045, 10, -4 }, { 6554, 10, -4 }, { 7802, 10, -4 }, { -4064, 10, -4 }, { 5747, 10, -4 }, { -1468, 10, -4 }, { 3431, 10, -4 }, { -21572, 10, -4 }, { 1949, 10, -3 }, { -16226, 10, -4 }, { 2447, 10, -3 }, { 6755, 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 "0364A71B00000002" }, { 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 { 92967, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45696, 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 { "10050765 1 18194683671254811737", "10411042 1 17475231778639198839", "1100329 8 17262162428287307953", "11445158 3 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18263365948313820915", "9953998 17 18194938947205428424", "9981440 41 18408045130183512563" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52808, 10, -2 }, { 1078, 10, -2 }, { 46, 10, -1 }, { 107, 10, -2 }, { 212, 10, -2 }, { 579, 10, -2 }, { 0, 10, 0 }, { -103, 10, -1 }, { -54, 10, -2 }, { 74, 10, -2 }, { -45, 10, -2 }, { 107, 10, -2 }, { 4, 10, -2 }, { -46, 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 { 1163959, 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 { 2804, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 4, 5, 6, 7, 3, 8, 1 } } } } }, 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 { "34", "1 -0.57", "11 0.11", "12 0.12", "13 0.47", "14 0.09", "15 0.09", "16 0.47", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.54", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "38 0.37", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.54", "6 0.37", "7 0.37" } }, { 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 { 52, 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 3 acceptor", "1 4 cation", "1 5 donor", "6 11 12 13 14 15 16 rings", "6 14 15 17 18 19 20 rings", "6 22 23 24 25 26 27 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 27, 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 4 } } }