PC-Compounds ::= { { id { id cid 10036637 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 9, 15, 12, 16, 6, 6, 11, 23, 24, 13, 8, 9, 10, 11, 17, 18, 14, 12, 19, 20, 21, 13, 14, 22, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 18245, 10, -4 }, { -20367, 10, -4 }, { -31054, 10, -4 }, { -36994, 10, -4 }, { 47156, 10, -4 }, { -28201, 10, -4 }, { 12371, 10, -4 }, { 26723, 10, -4 }, { 8759, 10, -4 }, { 2528, 10, -4 }, { 33072, 10, -4 }, { -10926, 10, -4 }, { -14536, 10, -4 }, { -4694, 10, -4 }, { 22039, 10, -4 }, { -24122, 10, -4 }, { 27521, 10, -4 }, { 32496, 10, -4 }, { 5279, 10, -4 }, { 2777, 10, -3 }, { 32223, 10, -4 }, { -7183, 10, -4 }, { 51182, 10, -4 }, { 52266, 10, -4 }, { 14459, 10, -4 }, { 23327, 10, -4 }, { 31527, 10, -4 }, { -16618, 10, -4 }, { -337, 10, -2 }, { -25184, 10, -4 } }, y { { -19824, 10, -4 }, { 18355, 10, -4 }, { -19003, 10, -4 }, { 1257, 10, -4 }, { 14928, 10, -4 }, { -7407, 10, -4 }, { 244, 10, -3 }, { 6045, 10, -4 }, { -10348, 10, -4 }, { 12027, 10, -4 }, { 11685, 10, -4 }, { 8824, 10, -4 }, { -3968, 10, -4 }, { -13553, 10, -4 }, { -28139, 10, -4 }, { 26681, 10, -4 }, { 13471, 10, -4 }, { -2558, 10, -4 }, { 2202, 10, -3 }, { 20741, 10, -4 }, { 4427, 10, -4 }, { -23605, 10, -4 }, { 18092, 10, -4 }, { 6508, 10, -4 }, { -35886, 10, -4 }, { -22407, 10, -4 }, { -3297, 10, -3 }, { 34533, 10, -4 }, { 31393, 10, -4 }, { 21017, 10, -4 } }, z { { -3282, 10, -4 }, { 6402, 10, -4 }, { -599, 10, -3 }, { 26, 10, -4 }, { -5407, 10, -4 }, { -2171, 10, -4 }, { 338, 10, -3 }, { 537, 10, -3 }, { -861, 10, -4 }, { 5797, 10, -4 }, { -7412, 10, -4 }, { 3973, 10, -4 }, { -263, 10, -4 }, { -2682, 10, -4 }, { 7665, 10, -4 }, { -4546, 10, -4 }, { 1343, 10, -3 }, { 8934, 10, -4 }, { 9088, 10, -4 }, { -10576, 10, -4 }, { -15584, 10, -4 }, { -6005, 10, -4 }, { -14219, 10, -4 }, { -2786, 10, -4 }, { 9185, 10, -4 }, { 16901, 10, -4 }, { 5177, 10, -4 }, { -5898, 10, -4 }, { -2168, 10, -4 }, { -13858, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0099259D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 641335, 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 { 40701, 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 { "10756046 5 18268716017486284982", "11206711 2 18342734152251886565", "13140716 1 17980474886498989971", "13380535 21 18270688566873816537", "14614273 12 18407757036445914069", "15442244 35 18122340173157992442", "16945 1 18340757251777387515", "193761 8 18340484443955087267", "20511035 2 17913186703409260318", "20645476 183 17825388746190673574", "20711985 365 18268142051026177603", "21501502 16 18340484452660975475", "21524375 3 18339366361516451292", "2334 1 18341328898944650619", "23366157 5 18042127566365998114", "23402539 116 18270397329916464284", "23419403 2 15098353381913855323", "23463225 33 18339638915318678066", "23552423 10 18336827472623758794", "23559900 14 17913487935884911958", "25147074 1 18270957934479923699", "2748010 2 18270678645546588519", "3312278 4 18340206396721091907", "353137 74 18412265068415846988", "43471831 8 18409443717796021466", "53812653 8 18411135878885776560", "57177213 63 18408042931202097094", "58051976 378 18412260653347949940", "7364860 26 18270120111257728702", "74978 22 18121778326937241547", "81228 2 17333359607574362442" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29583, 10, -2 }, { 611, 10, -2 }, { 281, 10, -2 }, { 8, 10, -1 }, { 181, 10, -2 }, { 58, 10, -2 }, { -2, 10, -2 }, { -192, 10, -2 }, { 111, 10, -2 }, { 29, 10, -2 }, { 6, 10, -2 }, { 2, 10, -1 }, { -5, 10, -2 }, { -79, 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 { 609351, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1709, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 10, 14, 16, 5, 11, 9, 8, 15, 12, 3, 13, 6, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 -0.15", "11 0.27", "12 0.08", "13 0.13", "14 -0.15", "15 0.28", "16 0.28", "19 0.15", "2 -0.36", "22 0.15", "23 0.36", "24 0.36", "3 -0.52", "4 -0.52", "5 -0.99", "6 0.91", "7 -0.14", "8 0.14", "9 0.08" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 7 9 10 12 13 14 rings" } } }, count { heavy-atom 16, 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 } } }