PC-Compounds ::= { { id { id cid 6094 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 6, 21, 8, 22, 7, 9, 5, 6, 10, 8, 9, 7, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, single, single, double, single, single, double, single, single, double, single, single, 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 }, conformers { { x { { 18265, 10, -4 }, { -31854, 10, -4 }, { 9204, 10, -4 }, { -3186, 10, -4 }, { -10782, 10, -4 }, { 10597, 10, -4 }, { 16255, 10, -4 }, { -2557, 10, -3 }, { -4167, 10, -4 }, { -9778, 10, -4 }, { 31015, 10, -4 }, { -29052, 10, -4 }, { -29015, 10, -4 }, { -9534, 10, -4 }, { -3066, 10, -4 }, { -18265, 10, -4 }, { -13254, 10, -4 }, { 36398, 10, -4 }, { 33811, 10, -4 }, { 34308, 10, -4 }, { 27639, 10, -4 }, { -27529, 10, -4 } }, y { { -18317, 10, -4 }, { 3362, 10, -4 }, { 16955, 10, -4 }, { -8092, 10, -4 }, { 349, 10, -3 }, { -7166, 10, -4 }, { 548, 10, -3 }, { 3092, 10, -4 }, { 15658, 10, -4 }, { -21503, 10, -4 }, { 7041, 10, -4 }, { 11791, 10, -4 }, { -5719, 10, -4 }, { 25054, 10, -4 }, { -2961, 10, -3 }, { -21888, 10, -4 }, { -23725, 10, -4 }, { 2262, 10, -4 }, { 17635, 10, -4 }, { 2778, 10, -4 }, { -16062, 10, -4 }, { 10174, 10, -4 } }, z { { 1445, 10, -4 }, { 8437, 10, -4 }, { -642, 10, -4 }, { -1363, 10, -4 }, { -2588, 10, -4 }, { 224, 10, -4 }, { 518, 10, -4 }, { -4327, 10, -4 }, { -2168, 10, -4 }, { -1746, 10, -4 }, { 2208, 10, -4 }, { -10013, 10, -4 }, { -9816, 10, -4 }, { -305, 10, -3 }, { 1261, 10, -4 }, { 5167, 10, -4 }, { -11888, 10, -4 }, { -604, 10, -3 }, { 2229, 10, -4 }, { 11738, 10, -4 }, { 2476, 10, -4 }, { 13863, 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 "000017CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 302064, 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 { 25371, 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 { "10219947 1 18410858720462052617", "12524768 44 18341049635950229886", "13380535 21 18338808891509042878", "13380535 76 18411410747997505918", "161256 15 18267590108973553436", "16945 1 18409442609251223908", "193761 8 17545319034949221940", "20588541 1 18410856572756813100", "21040471 1 18410852191689808596", "23235685 24 18411974784566941120", "2334 1 17833265702820428364", "23402655 69 18195506144480611061", "23552423 10 17972592466344059484", "241688 4 17977383828706480488", "2748010 2 18120928413176185548", "29004967 10 18260269629064567225", "5084963 1 17986659377386013059", "528862 383 18334288734545142186", "528886 8 18339354262129341880", "53812653 166 18342735269032853032", "63268167 104 18341607092846038849" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20966, 10, -2 }, { 38, 10, -1 }, { 195, 10, -2 }, { 68, 10, -2 }, { 18, 10, -2 }, { 73, 10, -2 }, { 3, 10, -2 }, { -72, 10, -2 }, { 59, 10, -2 }, { -13, 10, -2 }, { -8, 10, -2 }, { 22, 10, -2 }, { -4, 10, -2 }, { -8, 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 { 434227, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1203, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.53", "10 0.14", "11 0.14", "14 0.15", "2 -0.68", "21 0.45", "22 0.4", "3 -0.62", "4 -0.14", "5 -0.14", "6 0.08", "7 0.17", "8 0.42", "9 0.16" } }, { 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 { 1, 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 { "5", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "6 3 4 5 6 7 9 rings" } } }, count { heavy-atom 11, 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 } } }