PC-Compounds ::= { { id { id cid 70582403 }, 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 }, element { o, o, o, o, 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, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13 }, aid2 { 6, 11, 13, 25, 14, 26, 14, 6, 7, 9, 8, 10, 14, 12, 15, 16, 17, 18, 12, 21, 13, 19, 20, 22, 23, 24 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 19563, 10, -4 }, { 37202, 10, -4 }, { -37452, 10, -4 }, { -30225, 10, -4 }, { -3938, 10, -4 }, { 7297, 10, -4 }, { -16404, 10, -4 }, { 6065, 10, -4 }, { -2521, 10, -4 }, { -17636, 10, -4 }, { 30888, 10, -4 }, { -6403, 10, -4 }, { 41879, 10, -4 }, { -28315, 10, -4 }, { 14465, 10, -4 }, { -6926, 10, -4 }, { 7943, 10, -4 }, { -7176, 10, -4 }, { 34382, 10, -4 }, { 28468, 10, -4 }, { -27228, 10, -4 }, { -7382, 10, -4 }, { 50787, 10, -4 }, { 44495, 10, -4 }, { 44441, 10, -4 }, { -45437, 10, -4 } }, y { { 1125, 10, -4 }, { 13756, 10, -4 }, { 1639, 10, -4 }, { 17404, 10, -4 }, { 4075, 10, -4 }, { -413, 10, -3 }, { -1495, 10, -4 }, { -17903, 10, -4 }, { 18836, 10, -4 }, { -15269, 10, -4 }, { -5723, 10, -4 }, { -23471, 10, -4 }, { 4337, 10, -4 }, { 6818, 10, -4 }, { -24708, 10, -4 }, { 21875, 10, -4 }, { 2206, 10, -3 }, { 24379, 10, -4 }, { -13138, 10, -4 }, { -10636, 10, -4 }, { -19936, 10, -4 }, { -34207, 10, -4 }, { -628, 10, -4 }, { 9839, 10, -4 }, { 20055, 10, -4 }, { 7296, 10, -4 } }, z { { 6613, 10, -4 }, { -111, 10, -2 }, { -9796, 10, -4 }, { 4898, 10, -4 }, { 2824, 10, -4 }, { 3845, 10, -4 }, { -28, 10, -4 }, { 2014, 10, -4 }, { 4795, 10, -4 }, { -1858, 10, -4 }, { 1302, 10, -4 }, { -837, 10, -4 }, { -1521, 10, -4 }, { -1151, 10, -4 }, { 3036, 10, -4 }, { 14346, 10, -4 }, { 4937, 10, -4 }, { -3425, 10, -4 }, { 8566, 10, -4 }, { -8212, 10, -4 }, { -394, 10, -3 }, { -2159, 10, -4 }, { -548, 10, -3 }, { 7572, 10, -4 }, { -1267, 10, -3 }, { -10491, 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 "0435008300000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 474284, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35583, 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 { "11206711 2 18268135634181747743", "11769659 78 10663818559661433834", "12138202 97 18272654575379636606", "12173636 292 18411133662487635764", "13380535 76 18340200808631419378", "14325111 11 18411135810039855290", "14897335 6 18409443679035749114", "14911166 2 18342167886625559933", "14993402 34 18409724067069086429", "15669948 3 18340199795382932986", "15775835 57 18113621196626869108", "16945 1 18271796956394159251", "18186145 218 18336549313620010278", "193761 8 17907570685861584153", "20279233 1 17418093243762363254", "20645476 183 18186800309504979266", "20871999 31 18268428108363936158", "21501502 16 18054221025649734291", "21524375 3 18409159983202308794", "23402539 116 18272362036941386276", "23402655 69 18198325283672339933", "23463225 33 18264200318936268946", "23552423 10 17907574736179553835", "23557571 272 18128825325331311972", "23559900 14 18273214214867606280", "2748010 2 17908688867801970587", "528886 8 18340477898483054587", "537710 114 18410855460128447665", "53812653 8 18339923705899326017", "57096353 35 18200579337847704061" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26464, 10, -2 }, { 616, 10, -2 }, { 21, 10, -1 }, { 79, 10, -2 }, { 395, 10, -2 }, { 48, 10, -2 }, { 9, 10, -2 }, { -251, 10, -2 }, { 159, 10, -2 }, { -66, 10, -2 }, { -8, 10, -2 }, { 1, 10, -1 }, { -14, 10, -2 }, { -53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 549035, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1515, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 2, 21, 22, 16, 18, 17, 23, 9, 11, 19, 15, 12, 8, 10, 6, 14, 1, 3, 7, 13, 5, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "10 -0.15", "11 0.28", "12 -0.15", "13 0.28", "14 0.63", "15 0.15", "2 -0.68", "21 0.15", "22 0.15", "25 0.4", "26 0.5", "3 -0.65", "4 -0.57", "5 -0.14", "6 0.08", "7 0.09", "8 -0.15", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 14 anion", "6 5 6 7 8 10 12 rings" } } }, count { heavy-atom 14, 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 1 } } }