PC-Compounds ::= { { id { id cid 5842 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 11, 11, 12, 12, 14, 14, 15, 15 }, aid2 { 9, 10, 13, 9, 13, 20, 10, 13, 21, 7, 8, 9, 10, 11, 16, 17, 12, 18, 19, 14, 22, 15, 23, 24, 25, 26, 27 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -9875, 10, -4 }, { 879, 10, -4 }, { 3191, 10, -3 }, { 11293, 10, -4 }, { 16668, 10, -4 }, { -3878, 10, -4 }, { -18795, 10, -4 }, { 15, 10, -3 }, { -1452, 10, -4 }, { 4419, 10, -4 }, { -23405, 10, -4 }, { -2578, 10, -4 }, { 20797, 10, -4 }, { -3296, 10, -3 }, { 6826, 10, -4 }, { -20996, 10, -4 }, { -24765, 10, -4 }, { 10741, 10, -4 }, { -5483, 10, -4 }, { 13657, 10, -4 }, { 22993, 10, -4 }, { -18915, 10, -4 }, { -12855, 10, -4 }, { -35977, 10, -4 }, { -37914, 10, -4 }, { 4179, 10, -4 }, { 17253, 10, -4 } }, y { { 16467, 10, -4 }, { -11901, 10, -4 }, { 17376, 10, -4 }, { 16206, 10, -4 }, { 2032, 10, -4 }, { -2354, 10, -4 }, { -3755, 10, -4 }, { -1339, 10, -3 }, { 11013, 10, -4 }, { -4473, 10, -4 }, { 7639, 10, -4 }, { -26934, 10, -4 }, { 12118, 10, -4 }, { 16239, 10, -4 }, { -36283, 10, -4 }, { -12878, 10, -4 }, { -4311, 10, -4 }, { -12427, 10, -4 }, { -12335, 10, -4 }, { 24367, 10, -4 }, { -257, 10, -4 }, { 889, 10, -3 }, { -29751, 10, -4 }, { 24273, 10, -4 }, { 15455, 10, -4 }, { -46092, 10, -4 }, { -34348, 10, -4 } }, z { { -16491, 10, -4 }, { 19352, 10, -4 }, { 2451, 10, -4 }, { -7654, 10, -4 }, { 10246, 10, -4 }, { -2426, 10, -4 }, { 941, 10, -4 }, { -12371, 10, -4 }, { -9364, 10, -4 }, { 10198, 10, -4 }, { 9407, 10, -4 }, { -6693, 10, -4 }, { 1625, 10, -4 }, { 5709, 10, -4 }, { -493, 10, -3 }, { 6606, 10, -4 }, { -8263, 10, -4 }, { -15117, 10, -4 }, { -21737, 10, -4 }, { -1323, 10, -3 }, { 17864, 10, -4 }, { 19226, 10, -4 }, { -459, 10, -3 }, { 1234, 10, -3 }, { -3905, 10, -4 }, { -1134, 10, -4 }, { -7188, 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 "000016D200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 391147, 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 { 40636, 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 18342464685866247591", "10702982 57 18270398415962720167", "12138202 78 17979072682903877173", "13024252 1 15865449831152771036", "13132413 78 16906400052236328049", "13380536 261 16750166601039252861", "14617773 55 17467916710699261124", "14713566 1 17905873022570316175", "14817 1 11664379629700043848", "15001771 113 17328574532648397894", "15906896 17 17974300016238898219", "16945 1 18125458413925073011", "20379382 53 18125725582460763589", "21524375 3 18335421313258323793", "23419403 2 17756707429600691686", "305870 269 18342748381473042465", "430814 3 18413099571992728393", "53812653 217 17899102139983122660", "576247 118 17259624746949636527", "7364860 26 18197507216439291665", "81228 2 17554327299487727763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28112, 10, -2 }, { 334, 10, -2 }, { 308, 10, -2 }, { 141, 10, -2 }, { 202, 10, -2 }, { 222, 10, -2 }, { -12, 10, -2 }, { -256, 10, -2 }, { -2, 10, -1 }, { -224, 10, -2 }, { 1, 10, -1 }, { 8, 10, -2 }, { -1, 10, -2 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 57964, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1581, 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 { 3, 12, 13, 7, 9, 8, 10, 1, 6, 11, 14, 4, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "10 0.57", "11 -0.29", "12 -0.29", "13 0.69", "14 -0.3", "15 -0.3", "2 -0.57", "20 0.37", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.49", "5 -0.49", "6 0.12", "7 0.14", "8 0.14", "9 0.57" } }, { 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 { 46, 10, -1 } }, { 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 14 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 4 5 6 9 10 13 rings" } } }, count { heavy-atom 15, 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 5 } } }