PC-Compounds ::= { { id { id cid 70680654 }, 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 }, element { s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 4, 5, 8, 18, 15, 19, 14, 14, 15, 35, 15, 16, 24, 25, 10, 11, 14, 26, 12, 27, 28, 13, 29, 30, 13, 31, 32, 33, 34, 17, 19, 22, 23, 20, 21, 36, 22, 37, 23, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -54497, 10, -4 }, { 20376, 10, -4 }, { 34442, 10, -4 }, { -55623, 10, -4 }, { -63888, 10, -4 }, { 36282, 10, -4 }, { 11987, 10, -4 }, { -5529, 10, -3 }, { 55949, 10, -4 }, { 61006, 10, -4 }, { 6116, 10, -3 }, { 69828, 10, -4 }, { 6431, 10, -3 }, { 40973, 10, -4 }, { 22807, 10, -4 }, { 891, 10, -4 }, { -12416, 10, -4 }, { -38297, 10, -4 }, { 3436, 10, -4 }, { -35816, 10, -4 }, { -27838, 10, -4 }, { -22876, 10, -4 }, { -14897, 10, -4 }, { -53159, 10, -4 }, { -4885, 10, -3 }, { 59951, 10, -4 }, { 52757, 10, -4 }, { 66708, 10, -4 }, { 54288, 10, -4 }, { 70452, 10, -4 }, { 80219, 10, -4 }, { 69625, 10, -4 }, { 55179, 10, -4 }, { 71475, 10, -4 }, { 43003, 10, -4 }, { -3399, 10, -4 }, { -43793, 10, -4 }, { -29535, 10, -4 }, { -21308, 10, -4 }, { -6916, 10, -4 }, { -58188, 10, -4 }, { -57535, 10, -4 }, { -42497, 10, -4 }, { -51849, 10, -4 }, { -3796, 10, -3 }, { -5211, 10, -3 } }, y { { -5512, 10, -4 }, { 32235, 10, -4 }, { -11902, 10, -4 }, { -12461, 10, -4 }, { 5271, 10, -4 }, { 11209, 10, -4 }, { 8162, 10, -4 }, { -17166, 10, -4 }, { -2085, 10, -4 }, { -5025, 10, -4 }, { -13424, 10, -4 }, { -17406, 10, -4 }, { -24724, 10, -4 }, { -1686, 10, -4 }, { 15491, 10, -4 }, { 16292, 10, -4 }, { 11051, 10, -4 }, { 864, 10, -4 }, { 29643, 10, -4 }, { 11955, 10, -4 }, { -5134, 10, -4 }, { 17048, 10, -4 }, { -4, 10, -3 }, { -12314, 10, -4 }, { -30343, 10, -4 }, { 7438, 10, -4 }, { -6976, 10, -4 }, { 3407, 10, -4 }, { -16588, 10, -4 }, { -10212, 10, -4 }, { -14416, 10, -4 }, { -23546, 10, -4 }, { -30171, 10, -4 }, { -31869, 10, -4 }, { 18701, 10, -4 }, { 37933, 10, -4 }, { 16732, 10, -4 }, { -1381, 10, -3 }, { 25582, 10, -4 }, { -4866, 10, -4 }, { -273, 10, -3 }, { -19439, 10, -4 }, { -11272, 10, -4 }, { -34431, 10, -4 }, { -29465, 10, -4 }, { -37459, 10, -4 } }, z { { 4729, 10, -4 }, { -2879, 10, -4 }, { 4554, 10, -4 }, { 17508, 10, -4 }, { 1836, 10, -4 }, { 536, 10, -4 }, { 1404, 10, -4 }, { -8034, 10, -4 }, { 2504, 10, -4 }, { -11664, 10, -4 }, { 11346, 10, -4 }, { -10451, 10, -4 }, { 1649, 10, -4 }, { 2698, 10, -4 }, { -14, 10, -4 }, { 151, 10, -4 }, { 125, 10, -3 }, { 3395, 10, -4 }, { -2195, 10, -4 }, { -4693, 10, -4 }, { 1041, 10, -3 }, { -5766, 10, -4 }, { 9336, 10, -4 }, { -21905, 10, -4 }, { -5704, 10, -4 }, { 6188, 10, -4 }, { -18624, 10, -4 }, { -15709, 10, -4 }, { 19255, 10, -4 }, { 16225, 10, -4 }, { -8623, 10, -4 }, { -19501, 10, -4 }, { -1015, 10, -4 }, { 5801, 10, -4 }, { -928, 10, -4 }, { -3407, 10, -4 }, { -10312, 10, -4 }, { 16723, 10, -4 }, { -12312, 10, -4 }, { 14927, 10, -4 }, { -23463, 10, -4 }, { -2897, 10, -3 }, { -24094, 10, -4 }, { 3981, 10, -4 }, { -6123, 10, -4 }, { -13358, 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 "0436804E00000002" }, { 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 { 448204, 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 { 35541, 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 { "10 15 13183017432136772098", "10050765 1 18410293597325031000", "10319926 262 15410626881835746956", "10622 236 17699269273448614919", "11135609 201 8430314654101978277", "11524674 6 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11963386332670300766", "46194498 28 17168427168376501412", "463206 1 18337673130267702403", "465052 167 18342182159297815340", "5104073 3 17702672201911923529", "531348 171 18410854370198336509", "543368 44 10737282455395030931", "559249 180 18273493486346856519", "5718773 13 18412539933422500278", "59682541 35 11239709817288379557", "6138700 20 18334577901871681115", "636775 8 18198915717559676318", "6608658 132 13912588434483651159", "7970288 3 18411415086341898702", "86090 222 17274279253348663118", "8863177 126 18413106190953939400" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48964, 10, -2 }, { 1946, 10, -2 }, { 314, 10, -2 }, { 123, 10, -2 }, { 1065, 10, -2 }, { 74, 10, -2 }, { -24, 10, -2 }, { -1731, 10, -2 }, { -196, 10, -2 }, { 75, 10, -2 }, { -61, 10, -2 }, { -104, 10, -2 }, { -61, 10, -2 }, { -52, 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 { 1012564, 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 { 2823, 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, 19, 34, 39, 26, 32, 35, 15, 37, 31, 20, 9, 38, 12, 24, 25, 4, 21, 7, 28, 29, 10, 40, 14, 8, 18, 3, 17, 16, 6, 13, 23, 36, 1, 33, 27, 30, 41, 11, 22, 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 { "27", "1 1.45", "14 0.57", "15 0.44", "16 0.17", "17 0.05", "18 -0.01", "19 -0.11", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.36", "25 0.36", "3 -0.57", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "5 -0.65", "6 -0.49", "7 -0.57", "8 -0.85", "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 { 7, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 2 7 15 16 19 rings", "5 9 10 11 12 13 rings", "6 17 18 20 21 22 23 rings" } } }, count { heavy-atom 25, 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 5 } } }