PC-Compounds ::= { { id { id cid 54678750 }, 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 }, element { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 20, 20, 21, 21, 22 }, aid2 { 11, 31, 12, 18, 8, 12, 15, 18, 19, 30, 19, 20, 19, 21, 9, 13, 11, 14, 11, 12, 18, 16, 23, 17, 24, 25, 26, 27, 17, 28, 29, 22, 32, 22, 33, 34 }, order { single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 3273, 10, -4 }, { 5505, 10, -4 }, { -1461, 10, -3 }, { 25028, 10, -4 }, { -18581, 10, -4 }, { -39451, 10, -4 }, { -37942, 10, -4 }, { 31518, 10, -4 }, { 23981, 10, -4 }, { 3521, 10, -4 }, { 9551, 10, -4 }, { 1139, 10, -3 }, { 45294, 10, -4 }, { 30403, 10, -4 }, { 32941, 10, -4 }, { 515, 10, -2 }, { 44055, 10, -4 }, { -10921, 10, -4 }, { -32701, 10, -4 }, { -52874, 10, -4 }, { -51411, 10, -4 }, { -59469, 10, -4 }, { 51546, 10, -4 }, { 25077, 10, -4 }, { 26786, 10, -4 }, { 37288, 10, -4 }, { 40782, 10, -4 }, { 62142, 10, -4 }, { 48843, 10, -4 }, { -13892, 10, -4 }, { 5883, 10, -4 }, { -58367, 10, -4 }, { -55692, 10, -4 }, { -70253, 10, -4 } }, y { { -18914, 10, -4 }, { 27578, 10, -4 }, { 1403, 10, -3 }, { 15131, 10, -4 }, { -1749, 10, -4 }, { 4777, 10, -4 }, { -11376, 10, -4 }, { 2485, 10, -4 }, { -8675, 10, -4 }, { 475, 10, -3 }, { -7208, 10, -4 }, { 16802, 10, -4 }, { 921, 10, -4 }, { -2113, 10, -3 }, { 26704, 10, -4 }, { -11487, 10, -4 }, { -2252, 10, -3 }, { 6286, 10, -4 }, { -2838, 10, -4 }, { 3496, 10, -4 }, { -12164, 10, -4 }, { -4898, 10, -4 }, { 9256, 10, -4 }, { -30047, 10, -4 }, { 35715, 10, -4 }, { 24807, 10, -4 }, { 28607, 10, -4 }, { -12496, 10, -4 }, { -32194, 10, -4 }, { -7618, 10, -4 }, { -25911, 10, -4 }, { 9607, 10, -4 }, { -19027, 10, -4 }, { -5727, 10, -4 } }, z { { -8271, 10, -4 }, { 2195, 10, -4 }, { -1465, 10, -3 }, { 3454, 10, -4 }, { 2376, 10, -4 }, { -6234, 10, -4 }, { 11585, 10, -4 }, { 2004, 10, -4 }, { -1951, 10, -4 }, { -3205, 10, -4 }, { -454, 10, -3 }, { 104, 10, -3 }, { 4446, 10, -4 }, { -3366, 10, -4 }, { 7605, 10, -4 }, { 2996, 10, -4 }, { -91, 10, -3 }, { -5901, 10, -4 }, { 2587, 10, -4 }, { -576, 10, -3 }, { 11513, 10, -4 }, { 2986, 10, -4 }, { 7522, 10, -4 }, { -6568, 10, -4 }, { 8344, 10, -4 }, { 1747, 10, -3 }, { 21, 10, -3 }, { 4916, 10, -4 }, { -2091, 10, -4 }, { 9238, 10, -4 }, { -2049, 10, -4 }, { -12842, 10, -4 }, { 1874, 10, -3 }, { 3147, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034254DE00000002" }, { 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 { 727886, 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 { 40626, 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 18335690677392162960", "10411042 1 18197780986735777382", "10688039 33 18261393308531665076", "11045977 3 18334295379123507555", "11545043 162 17749394784677131515", "11796584 16 17530684294734115531", "12107183 9 17840600197329034337", "12236239 1 17060334132725081349", "12596602 18 16630237095393573923", "12616971 3 17775281681951356453", "12916748 109 13326859946009093531", "13140716 1 18198609129428481504", "13402501 40 18333453127257170235", "13533116 47 18272089426497619401", "13544653 18 18409173194837839077", "13685833 64 18260274053566704043", "13911852 28 18196934375060890126", "13955234 65 18341890853019976456", "14341114 176 18412832390925563691", "14386348 63 18187085048725120803", "14790565 3 17543918266100559580", "15475509 35 17386270031474880042", "15475509 84 17845661351972694329", "15527383 91 18342739611039015213", "15927050 60 17910393119947714564", "16945 1 18271229566077439540", "17844677 252 18413112753796193689", "1813 80 17845948316417976124", "18222031 100 18131354068498889102", "18785283 64 18264203780996641184", "19141452 34 18411419540254613703", "200 152 18131064914331422117", "20028762 73 18060133267250896991", "20261772 1 18201715150323249126", "20374829 77 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41522, 10, -2 }, { 1238, 10, -2 }, { 242, 10, -2 }, { 94, 10, -2 }, { 1239, 10, -2 }, { 86, 10, -2 }, { 1, 10, -2 }, { -473, 10, -2 }, { -247, 10, -2 }, { -296, 10, -2 }, { -18, 10, -2 }, { 64, 10, -2 }, { 1, 10, -2 }, { 134, 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 { 911825, 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 { 2214, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 8, 6, 7, 1, 5, 4, 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 -0.53", "10 0.03", "11 0.05", "12 0.62", "13 -0.15", "14 -0.15", "15 0.3", "16 -0.15", "17 -0.15", "18 0.62", "19 0.74", "2 -0.57", "20 0.16", "21 0.16", "22 -0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.45", "32 0.15", "33 0.15", "34 0.15", "4 -0.48", "5 -0.55", "6 -0.62", "7 -0.62", "8 0.12", "9 0.03" } }, { 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 { 3, 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 { "8", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 4 8 9 10 11 12 rings", "6 6 7 19 20 21 22 rings", "6 8 9 13 14 16 17 rings" } } }, count { heavy-atom 22, 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 11 } } }