PC-Compounds ::= { { id { id cid 70561732 }, 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 }, element { br, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 5, 4, 8, 5, 6, 10, 5, 7, 9, 16, 9, 17, 11, 12, 18, 19, 20, 21, 13, 22, 14, 23, 15, 24, 15, 25, 26 }, order { single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -17699, 10, -4 }, { 3941, 10, -4 }, { -29603, 10, -4 }, { -7301, 10, -4 }, { -18275, 10, -4 }, { -29959, 10, -4 }, { -7655, 10, -4 }, { 15853, 10, -4 }, { -18985, 10, -4 }, { -41633, 10, -4 }, { 16319, 10, -4 }, { 27395, 10, -4 }, { 28328, 10, -4 }, { 39404, 10, -4 }, { 3987, 10, -3 }, { -38696, 10, -4 }, { 747, 10, -4 }, { -1927, 10, -3 }, { -45938, 10, -4 }, { -39064, 10, -4 }, { -49517, 10, -4 }, { 7529, 10, -4 }, { 27087, 10, -4 }, { 28702, 10, -4 }, { 48392, 10, -4 }, { 49222, 10, -4 } }, y { { 2581, 10, -3 }, { 531, 10, -3 }, { 355, 10, -4 }, { -653, 10, -4 }, { 6815, 10, -4 }, { -13574, 10, -4 }, { -14581, 10, -4 }, { 297, 10, -3 }, { -21041, 10, -4 }, { 789, 10, -3 }, { 3614, 10, -4 }, { -32, 10, -4 }, { 1255, 10, -4 }, { -239, 10, -3 }, { -1747, 10, -4 }, { -18792, 10, -4 }, { -20578, 10, -4 }, { -31887, 10, -4 }, { 13788, 10, -4 }, { 14473, 10, -4 }, { 1163, 10, -4 }, { 6097, 10, -4 }, { -549, 10, -4 }, { 1793, 10, -4 }, { -4726, 10, -4 }, { -3575, 10, -4 } }, z { { 2881, 10, -4 }, { 11073, 10, -4 }, { -3058, 10, -4 }, { 6177, 10, -4 }, { 1892, 10, -4 }, { -3722, 10, -4 }, { 5512, 10, -4 }, { 4432, 10, -4 }, { 563, 10, -4 }, { -775, 10, -3 }, { -9494, 10, -4 }, { 11665, 10, -4 }, { -16188, 10, -4 }, { 4973, 10, -4 }, { -8955, 10, -4 }, { -7537, 10, -4 }, { 8914, 10, -4 }, { 73, 10, -4 }, { 409, 10, -4 }, { -16115, 10, -4 }, { -11311, 10, -4 }, { -15375, 10, -4 }, { 22513, 10, -4 }, { -27029, 10, -4 }, { 10604, 10, -4 }, { -14165, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434AFC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 509355, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "11578080 2 17388781371525169884", "11582403 64 16045548538755566080", "12236239 1 17676483934618104712", "13296908 3 17560805454589687810", "13538477 17 18113898281761920386", "14115302 16 18334012808671303220", "15207287 21 17775280564758959406", "15309172 13 14201113518084149075", "15375358 24 17775560957577802634", "15775835 57 17312823775082308933", "16752209 62 18337381643954151465", "16945 1 18412548699703497769", "17870717 6 18200612323239008382", "18186145 218 18272931617960328841", "19141452 34 17417251073811823223", "19862831 5 17894912940382896652", "19868273 293 18259983777595114783", "20201158 50 17704356571519975438", "20279233 1 17704072906299841334", "20645476 183 17894347800181225523", "20645477 70 16200153149506818228", "20871999 31 18336265755721505991", "23402539 116 18341319033621238117", "23402655 69 17313103042741228644", "23526113 38 17489863813282696978", "23557571 272 18268987768409221592", "23559900 14 18343015602112531520", "27216 239 12830066580369759950", "2748010 2 18124866013718539345", "3082319 5 17894352215375625886", "4175511 318 18114174225179378671", "474 4 16662062541501792316", "57812782 119 17775283867757367950", "74978 22 17822860895553471894", "77492 1 17676483943239629400", "81228 2 18130801013897209369", "8272917 22 16444180907585017257" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30877, 10, -2 }, { 725, 10, -2 }, { 186, 10, -2 }, { 12, 10, -1 }, { 281, 10, -2 }, { 36, 10, -2 }, { -19, 10, -2 }, { 2, 10, -2 }, { -182, 10, -2 }, { -219, 10, -2 }, { 2, 10, -1 }, { 89, 10, -2 }, { 8, 10, -2 }, { -6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 649527, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1792, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 4, 2, 5, 3, 7 } } } } }, 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 -0.11", "10 0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.17", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.14", "4 0.08", "5 0.11", "6 -0.15", "7 -0.15", "8 0.08", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2, 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 hydrophobe", "1 2 acceptor", "6 3 4 5 6 7 9 rings", "6 8 11 12 13 14 15 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 1 } } }