PC-Compounds ::= { { id { id cid 3337 }, 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, 28, 29, 30, 31, 32 }, element { f, f, f, n, c, c, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 16, 16, 16, 5, 9, 20, 6, 8, 17, 7, 18, 19, 10, 11, 21, 22, 23, 15, 24, 25, 12, 26, 13, 27, 14, 16, 14, 28, 29, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 8, below 17, 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, 28, 29, 30, 31, 32 }, conformers { { x { { -43606, 10, -4 }, { -34072, 10, -4 }, { -27835, 10, -4 }, { 38033, 10, -4 }, { 24722, 10, -4 }, { 15078, 10, -4 }, { 1136, 10, -4 }, { 20137, 10, -4 }, { 47484, 10, -4 }, { -8307, 10, -4 }, { -1957, 10, -4 }, { -21185, 10, -4 }, { -14836, 10, -4 }, { -24449, 10, -4 }, { 61125, 10, -4 }, { -31469, 10, -4 }, { 25259, 10, -4 }, { 14513, 10, -4 }, { 1907, 10, -3 }, { 41235, 10, -4 }, { 25904, 10, -4 }, { 20525, 10, -4 }, { 988, 10, -3 }, { 48047, 10, -4 }, { 448, 10, -2 }, { -5813, 10, -4 }, { 5468, 10, -4 }, { -17374, 10, -4 }, { -34424, 10, -4 }, { 61079, 10, -4 }, { 65079, 10, -4 }, { 68128, 10, -4 } }, y { { -5609, 10, -4 }, { -14373, 10, -4 }, { -20361, 10, -4 }, { -973, 10, -4 }, { 1019, 10, -4 }, { 6118, 10, -4 }, { 8873, 10, -4 }, { -12198, 10, -4 }, { -5196, 10, -4 }, { -1266, 10, -4 }, { 2149, 10, -3 }, { 1279, 10, -4 }, { 24036, 10, -4 }, { 1393, 10, -3 }, { -7247, 10, -4 }, { -952, 10, -3 }, { 8594, 10, -4 }, { -1116, 10, -4 }, { 15314, 10, -4 }, { 7707, 10, -4 }, { -15019, 10, -4 }, { -20427, 10, -4 }, { -11563, 10, -4 }, { 2217, 10, -4 }, { -14821, 10, -4 }, { -1111, 10, -3 }, { 29415, 10, -4 }, { 33885, 10, -4 }, { 16107, 10, -4 }, { -14906, 10, -4 }, { 1999, 10, -4 }, { -10495, 10, -4 } }, z { { 4684, 10, -4 }, { -12713, 10, -4 }, { 724, 10, -3 }, { -455, 10, -3 }, { 1257, 10, -4 }, { -9608, 10, -4 }, { -4508, 10, -4 }, { 7424, 10, -4 }, { 5651, 10, -4 }, { -474, 10, -3 }, { 314, 10, -4 }, { -25, 10, -4 }, { 5028, 10, -4 }, { 4858, 10, -4 }, { -96, 10, -4 }, { -214, 10, -4 }, { 9192, 10, -4 }, { -17864, 10, -4 }, { -14113, 10, -4 }, { -8838, 10, -4 }, { 16283, 10, -4 }, { 195, 10, -4 }, { 11156, 10, -4 }, { 13709, 10, -4 }, { 10079, 10, -4 }, { -8615, 10, -4 }, { 508, 10, -4 }, { 8836, 10, -4 }, { 8573, 10, -4 }, { -7932, 10, -4 }, { -4445, 10, -4 }, { 7674, 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 "00000D0900000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 21303, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 15223, 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 { "10726558 24 10881393223300998104", "11046707 91 18333730208829885844", "11806522 49 18260830414897640860", "12500047 106 18192987123847990636", "13214271 11 18059288773458174276", "13288520 33 18409450271688923862", "15099037 37 18343021064825791196", "15375462 189 18333453161706027315", "17834072 33 18334018302826187484", "17862501 102 18260545602847262408", "18186145 218 12179846121398753342", "18927931 339 18343587326283426526", "19422 9 18335708217574505636", "200 152 18113052731740221780", "20671657 53 17749112222435599548", "20871998 184 18130788919342844797", "21267235 1 18335711549904832739", "21650355 55 18413109437538356153", "2297311 6 18202013101353371060", "232386 152 18411145761510748325", "23402539 116 18342170072674372934", "23557571 272 18130232562443849260", "23559900 14 18337101354415080552", "2748010 2 17620218450545338773", "3086196 2 18342738498637451184", "3312278 4 18335137561869473977", "5104073 3 18271237206876994442", "7062679 117 18334863810056325310", "76465 3 18199462345787715127" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30247, 10, -2 }, { 951, 10, -2 }, { 199, 10, -2 }, { 89, 10, -2 }, { 1281, 10, -2 }, { 57, 10, -2 }, { -9, 10, -2 }, { -451, 10, -2 }, { 75, 10, -2 }, { -208, 10, -2 }, { 28, 10, -2 }, { -11, 10, -2 }, { -1, 10, -1 }, { -53, 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 { 615511, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1777, 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 { 4, 40, 34, 30, 49, 46, 41, 17, 25, 38, 23, 6, 20, 48, 39, 29, 27, 43, 45, 9, 16, 1, 44, 47, 3, 26, 8, 5, 21, 11, 10, 13, 28, 7, 35, 33, 24, 32, 22, 50, 12, 31, 2, 18, 42, 14, 15, 19, 37, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.34", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "16 1.16", "2 -0.34", "20 0.36", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "4 -0.9", "5 0.27", "6 0.14", "7 -0.14", "9 0.27" } }, { 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 { 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 { "3", "1 4 cation", "1 4 donor", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 16, 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 } } }