PC-Compounds ::= { { id { id cid 3314 }, 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 }, element { 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, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12 }, aid2 { 6, 11, 8, 22, 4, 5, 7, 10, 13, 14, 6, 15, 8, 9, 16, 9, 17, 12, 18, 19, 20, 21, 23, 24 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, 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 }, conformers { { x { { 20666, 10, -4 }, { 30579, 10, -4 }, { -9919, 10, -4 }, { -24471, 10, -4 }, { -1282, 10, -4 }, { 1233, 10, -3 }, { -4943, 10, -4 }, { 17303, 10, -4 }, { 8666, 10, -4 }, { -32408, 10, -4 }, { 22644, 10, -4 }, { -39163, 10, -4 }, { -286, 10, -2 }, { -25849, 10, -4 }, { -5103, 10, -4 }, { -11567, 10, -4 }, { 12408, 10, -4 }, { -32737, 10, -4 }, { 13175, 10, -4 }, { 27003, 10, -4 }, { 29576, 10, -4 }, { 32185, 10, -4 }, { -44748, 10, -4 }, { -39234, 10, -4 } }, y { { 14819, 10, -4 }, { -9369, 10, -4 }, { -5156, 10, -4 }, { -3684, 10, -4 }, { 5611, 10, -4 }, { 4237, 10, -4 }, { -17296, 10, -4 }, { -7904, 10, -4 }, { -1867, 10, -3 }, { 1086, 10, -4 }, { 237, 10, -2 }, { 12627, 10, -4 }, { -13313, 10, -4 }, { 3063, 10, -4 }, { 15101, 10, -4 }, { -25758, 10, -4 }, { -28182, 10, -4 }, { -5407, 10, -4 }, { 28354, 10, -4 }, { 18386, 10, -4 }, { 31548, 10, -4 }, { -18416, 10, -4 }, { 15427, 10, -4 }, { 19441, 10, -4 } }, z { { 5333, 10, -4 }, { -4101, 10, -4 }, { 4023, 10, -4 }, { 6927, 10, -4 }, { 6039, 10, -4 }, { 3316, 10, -4 }, { -715, 10, -4 }, { -1421, 10, -4 }, { -3438, 10, -4 }, { -496, 10, -3 }, { -5652, 10, -4 }, { -5351, 10, -4 }, { 10209, 10, -4 }, { 15481, 10, -4 }, { 9727, 10, -4 }, { -2342, 10, -4 }, { -7126, 10, -4 }, { -13677, 10, -4 }, { -8569, 10, -4 }, { -14172, 10, -4 }, { -2508, 10, -4 }, { -729, 10, -3 }, { -14215, 10, -4 }, { 3084, 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 "00000CF200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 355333, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10149128 76 18337389443461656621", "10608611 8 18334857225544458337", "11206711 2 18196667197755345276", "12932764 1 17822010895982825227", "13380535 21 18124049067588474250", "13380536 305 18410294692102672318", "13922767 16 18411693262403359352", "14325111 11 18411698824639208651", "14415576 193 18411135818914762949", "14648413 74 18334581264783380107", "14897335 6 18199180861978184152", "14911166 2 18341620274069223390", "14993402 34 18271250426248514014", "15219456 202 18335425694382960795", "15279308 100 18408609183779575958", "16945 1 18341061713329765850", "18186145 218 18343310262095515161", "20201158 50 18339642222633464815", "20233049 118 18115027390209799772", "20606313 2 18339077069208690583", "20653085 51 18407761439235382521", "21040471 1 18055073417765351322", "21130352 189 18335420140768837252", "21524375 3 18265891556465708673", "21947302 44 18335697230768457553", "23402655 69 18198613334143792805", "23559900 14 17699588123842943452", "25 1 18336548192712757975", "2748010 2 18198071467509626530", "3060560 45 18199461082814265687", "3071541 158 18336553733125559524" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23522, 10, -2 }, { 524, 10, -2 }, { 213, 10, -2 }, { 81, 10, -2 }, { 394, 10, -2 }, { 52, 10, -2 }, { -2, 10, -2 }, { 223, 10, -2 }, { 108, 10, -2 }, { -136, 10, -2 }, { 38, 10, -2 }, { 13, 10, -2 }, { 7, 10, -2 }, { 33, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 481034, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1366, 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, 7, 6, 2, 8, 5, 9, 3, 4 } } } } }, 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 -0.29", "11 0.28", "12 -0.3", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.53", "22 0.45", "23 0.15", "24 0.15", "3 -0.14", "4 0.28", "5 -0.15", "6 0.08", "7 -0.15", "8 0.08", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 { "4", "1 1 acceptor", "1 12 hydrophobe", "1 2 donor", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 12, 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 3 } } }