PC-Compound ::= { id { id cid 6430871 }, 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 { s, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10 }, aid2 { 7, 21, 4, 9, 9, 5, 6, 11, 7, 12, 13, 8, 14, 15, 16, 17, 18, 19, 20, 10, 22, 23, 24 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 6, below 11, parity any, type tetrahedral } }, 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 { { -36412, 10, -4 }, { 9443, 10, -4 }, { 6807, 10, -4 }, { 4704, 10, -4 }, { -10376, 10, -4 }, { 8275, 10, -4 }, { -18778, 10, -4 }, { 2325, 10, -3 }, { 7342, 10, -4 }, { 5746, 10, -4 }, { 9938, 10, -4 }, { -13666, 10, -4 }, { -12336, 10, -4 }, { 486, 10, -3 }, { 3328, 10, -4 }, { -17713, 10, -4 }, { -15899, 10, -4 }, { 28876, 10, -4 }, { 26843, 10, -4 }, { 25487, 10, -4 }, { -37636, 10, -4 }, { -3173, 10, -4 }, { 14644, 10, -4 }, { 4625, 10, -4 } }, y { { 3579, 10, -4 }, { -3218, 10, -4 }, { -19878, 10, -4 }, { 6979, 10, -4 }, { 52, 10, -2 }, { 20663, 10, -4 }, { 5656, 10, -4 }, { 22111, 10, -4 }, { -1605, 10, -3 }, { -25043, 10, -4 }, { 5991, 10, -4 }, { 13168, 10, -4 }, { -4227, 10, -4 }, { 28629, 10, -4 }, { 221, 10, -2 }, { 15253, 10, -4 }, { -2251, 10, -4 }, { 20665, 10, -4 }, { 14875, 10, -4 }, { 32136, 10, -4 }, { 14576, 10, -4 }, { -22253, 10, -4 }, { -24447, 10, -4 }, { -35375, 10, -4 } }, z { { 1327, 10, -4 }, { 3621, 10, -4 }, { -12165, 10, -4 }, { -5145, 10, -4 }, { -7548, 10, -4 }, { 743, 10, -4 }, { 5223, 10, -4 }, { 3171, 10, -4 }, { -555, 10, -4 }, { 11328, 10, -4 }, { -1475, 10, -3 }, { -14355, 10, -4 }, { -1278, 10, -3 }, { -5962, 10, -4 }, { 10409, 10, -4 }, { 10344, 10, -4 }, { 12189, 10, -4 }, { -6106, 10, -4 }, { 10556, 10, -4 }, { 6958, 10, -4 }, { -6251, 10, -4 }, { 16979, 10, -4 }, { 17647, 10, -4 }, { 7916, 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 "0062209700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 141156, 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 { 10148, 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 { "1 1 18409727395568708940", "12423570 1 11762090659707139820", "15502708 68 18409725188140167585", "19021347 4 18192713573117031201", "20645477 70 18413105040456631191", "20653091 64 18270125587082373641", "20711978 78 18339354163545768813", "20711985 344 17255416331913765644", "21040471 1 18122067769141947204", "21524375 3 18268987772778216937", "23552449 11 18337389319181775233", "23595355 12 18117298018859612284", "528862 383 18411973650853668145", "58734987 91 18120375620962642811", "7364860 26 18271812280895486973", "81228 2 17257075494728081233", "81539 233 18335135427650776565" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19791, 10, -2 }, { 356, 10, -2 }, { 29, 10, -1 }, { 99, 10, -2 }, { 403, 10, -2 }, { 137, 10, -2 }, { -7, 10, -2 }, { -222, 10, -2 }, { 54, 10, -2 }, { -216, 10, -2 }, { 46, 10, -2 }, { -5, 10, -2 }, { 43, 10, -2 }, { 14, 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 { 354339, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1301, 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, 49, 57, 48, 23, 67, 36, 58, 50, 66, 12, 32, 6, 65, 10, 15, 68, 52, 61, 45, 51, 9, 30, 64, 18, 11, 53, 2, 8, 13, 3, 19, 7, 55, 47, 17, 43, 44, 27, 16, 21, 41, 46, 40, 24, 42, 20, 59, 35, 22, 31, 56, 54, 29, 63, 25, 5, 4, 62, 26, 37, 34, 14, 28, 38, 33, 60, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 -0.41", "10 0.06", "2 -0.43", "21 0.18", "3 -0.57", "4 0.28", "7 0.23", "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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "2", "1 3 acceptor", "1 8 hydrophobe" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }