PC-Compounds ::= { { id { id cid 159755 }, 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, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12 }, aid2 { 7, 12, 4, 20, 21, 4, 5, 13, 14, 6, 15, 7, 8, 16, 17, 18, 9, 10, 19, 11, 22, 11, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 3, bottom 6, below 15, 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, 25, 26, 27 }, conformers { { x { { 3229, 10, -4 }, { -36902, 10, -4 }, { -136, 10, -2 }, { -23592, 10, -4 }, { 786, 10, -4 }, { -24581, 10, -4 }, { 8422, 10, -4 }, { 6099, 10, -4 }, { 21695, 10, -4 }, { 19373, 10, -4 }, { 27169, 10, -4 }, { 11903, 10, -4 }, { -15861, 10, -4 }, { -1483, 10, -3 }, { -20649, 10, -4 }, { -15266, 10, -4 }, { -26831, 10, -4 }, { -32471, 10, -4 }, { 115, 10, -4 }, { -36611, 10, -4 }, { -43453, 10, -4 }, { 28349, 10, -4 }, { 23635, 10, -4 }, { 37503, 10, -4 }, { 15062, 10, -4 }, { 20384, 10, -4 }, { 6132, 10, -4 } }, y { { -18129, 10, -4 }, { 7659, 10, -4 }, { 4504, 10, -4 }, { 3649, 10, -4 }, { 5712, 10, -4 }, { -1044, 10, -3 }, { -568, 10, -3 }, { 18369, 10, -4 }, { -4387, 10, -4 }, { 19662, 10, -4 }, { 8283, 10, -4 }, { -29202, 10, -4 }, { 13322, 10, -4 }, { -3998, 10, -4 }, { 1057, 10, -3 }, { -13305, 10, -4 }, { -17885, 10, -4 }, { -10993, 10, -4 }, { 27301, 10, -4 }, { 17286, 10, -4 }, { 7542, 10, -4 }, { -12758, 10, -4 }, { 29527, 10, -4 }, { 9304, 10, -4 }, { -29703, 10, -4 }, { -29236, 10, -4 }, { -3829, 10, -3 } }, z { { -3678, 10, -4 }, { -1176, 10, -4 }, { -8207, 10, -4 }, { 3475, 10, -4 }, { -3782, 10, -4 }, { 9324, 10, -4 }, { -1756, 10, -4 }, { -1822, 10, -4 }, { 2334, 10, -4 }, { 2268, 10, -4 }, { 4347, 10, -4 }, { -1325, 10, -4 }, { -14381, 10, -4 }, { -15049, 10, -4 }, { 11459, 10, -4 }, { 14291, 10, -4 }, { 1608, 10, -4 }, { 16916, 10, -4 }, { -338, 10, -3 }, { -4512, 10, -4 }, { 6632, 10, -4 }, { 4143, 10, -4 }, { 3842, 10, -4 }, { 7535, 10, -4 }, { 9151, 10, -4 }, { -8257, 10, -4 }, { -3331, 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 "0002700B00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 310604, 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 { 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 { "1 1 18411979174028526270", "10219947 1 18410572885740316504", "11471102 22 18262810669097682457", "12423570 1 10369886206265297830", "13380535 76 18335415794594249611", "14251717 144 18412252944166360295", "14325111 11 18338797943494973993", "15502708 68 18411980269118618595", "15775835 57 17846778559081545481", "161256 15 18197218040491202406", "16945 1 18411135796959794012", "17990270 104 18337107848120340699", "193761 8 17763461717088588620", "20201158 50 18335420123757675747", "20588541 1 18262238819924427277", "20645477 70 18339634535148401087", "20871998 22 17839180710358520678", "21040471 1 18195525024565739988", "2748010 2 18336826502018990348", "576247 118 17338188224145706815", "7364860 26 18270401585733162575" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2361, 10, -1 }, { 428, 10, -2 }, { 247, 10, -2 }, { 8, 10, -1 }, { 306, 10, -2 }, { 165, 10, -2 }, { 3, 10, -2 }, { -116, 10, -2 }, { 83, 10, -2 }, { -131, 10, -2 }, { -12, 10, -2 }, { 2, 10, -1 }, { 3, 10, -2 }, { 41, 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 { 477892, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 139, 10, 0 } } } } }, 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 { 4, 10, 8, 16, 13, 14, 7, 6, 5, 17, 15, 18, 12, 2, 3, 11, 9, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.28", "19 0.15", "2 -0.99", "20 0.36", "21 0.36", "22 0.15", "23 0.15", "24 0.15", "3 0.14", "4 0.27", "5 -0.14", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 acceptor", "1 2 cation", "1 2 donor", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 12, 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 } } }