PC-Compounds ::= { { id { id cid 8094 }, 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 }, element { o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 9, 23, 9, 4, 5, 10, 11, 6, 12, 13, 7, 14, 15, 8, 16, 17, 9, 18, 19, 20, 21, 22 }, order { single, single, double, single, single, single, single, single, single, single, single, 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, 23 }, conformers { { x { { -39215, 10, -4 }, { -29268, 10, -4 }, { 9948, 10, -4 }, { 22238, 10, -4 }, { -3011, 10, -4 }, { 35478, 10, -4 }, { -15496, 10, -4 }, { 4772, 10, -3 }, { -28394, 10, -4 }, { 10246, 10, -4 }, { 10146, 10, -4 }, { 21723, 10, -4 }, { 22061, 10, -4 }, { -3139, 10, -4 }, { -3266, 10, -4 }, { 35786, 10, -4 }, { 35998, 10, -4 }, { -15536, 10, -4 }, { -15385, 10, -4 }, { 56871, 10, -4 }, { 47947, 10, -4 }, { 47736, 10, -4 }, { -47615, 10, -4 } }, y { { 6976, 10, -4 }, { -13416, 10, -4 }, { 6032, 10, -4 }, { -3077, 10, -4 }, { -2147, 10, -4 }, { 4594, 10, -4 }, { 6679, 10, -4 }, { -4425, 10, -4 }, { -1217, 10, -4 }, { 12072, 10, -4 }, { 12974, 10, -4 }, { -9316, 10, -4 }, { -9903, 10, -4 }, { -8431, 10, -4 }, { -8985, 10, -4 }, { 11268, 10, -4 }, { 10961, 10, -4 }, { 12836, 10, -4 }, { 13278, 10, -4 }, { 1578, 10, -4 }, { -10976, 10, -4 }, { -10692, 10, -4 }, { 1918, 10, -4 } }, z { { 641, 10, -4 }, { -131, 10, -4 }, { -52, 10, -3 }, { 45, 10, -4 }, { -151, 10, -4 }, { 74, 10, -4 }, { -305, 10, -4 }, { 362, 10, -4 }, { -15, 10, -4 }, { -9666, 10, -4 }, { 7968, 10, -4 }, { 9055, 10, -4 }, { -8542, 10, -4 }, { 8844, 10, -4 }, { -8728, 10, -4 }, { 8768, 10, -4 }, { -8839, 10, -4 }, { -9369, 10, -4 }, { 8444, 10, -4 }, { 374, 10, -4 }, { -8404, 10, -4 }, { 9335, 10, -4 }, { 937, 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 "00001F9E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -5022, 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 { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11062470 55 18407760330780457064", "12932764 1 17240749709797451117", "14325111 11 18410856581272881612", "17834076 25 17775286045537980097", "190213 19 17632861927714848624", "20279233 1 17775573034909781751", "20645477 70 18130225930793084566", "20719005 15 18410855464428423330", "20828058 44 18341893000260673434", "21293036 1 12757151277220814284", "22485316 2 18410007732795577066", "23402539 116 18411129230018056724" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17348, 10, -2 }, { 872, 10, -2 }, { 95, 10, -2 }, { 6, 10, -1 }, { 379, 10, -2 }, { 13, 10, -2 }, { 0, 10, 0 }, { 74, 10, -2 }, { -17, 10, -2 }, { -44, 10, -2 }, { 0, 10, 0 }, { 8, 10, -2 }, { -1, 10, -2 }, { -3, 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 { 310743, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1123, 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, 69, 18, 28, 5, 67, 4, 68, 40, 60, 21, 65, 23, 19, 11, 7, 64, 15, 36, 66, 54, 44, 52, 24, 35, 8, 32, 38, 49, 57, 3, 56, 13, 12, 27, 46, 43, 14, 22, 37, 9, 34, 48, 31, 16, 50, 33, 51, 42, 26, 58, 20, 30, 55, 45, 25, 53, 61, 63, 29, 2, 17, 59, 62, 39, 41, 6, 10, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "2 -0.57", "23 0.5", "7 0.06", "9 0.66" } }, { 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 { 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 8 hydrophobe", "3 1 2 9 anion", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 9, 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 } } }