PC-Compounds ::= { { id { id cid 161658 }, 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 { o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 7, 19, 8, 20, 9, 22, 10, 23, 11, 24, 12, 8, 9, 13, 10, 14, 11, 15, 12, 16, 17, 18, 21 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 10, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 7, bottom 11, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 8, bottom 12, below 16, parity clockwise, 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 { { 6917, 10, -4 }, { -5397, 10, -4 }, { 19465, 10, -4 }, { -21554, 10, -4 }, { 43243, 10, -4 }, { -4117, 10, -3 }, { 6188, 10, -4 }, { -6729, 10, -4 }, { 19248, 10, -4 }, { -19937, 10, -4 }, { 3186, 10, -3 }, { -32134, 10, -4 }, { 5658, 10, -4 }, { -718, 10, -3 }, { 19715, 10, -4 }, { -19797, 10, -4 }, { 32271, 10, -4 }, { 32632, 10, -4 }, { 788, 10, -3 }, { -613, 10, -3 }, { -32585, 10, -4 }, { 19147, 10, -4 }, { -29189, 10, -4 }, { 43093, 10, -4 } }, y { { 15934, 10, -4 }, { -9559, 10, -4 }, { -12877, 10, -4 }, { 9923, 10, -4 }, { -3051, 10, -4 }, { -598, 10, -3 }, { 4993, 10, -4 }, { -302, 10, -3 }, { -2974, 10, -4 }, { 4782, 10, -4 }, { 5448, 10, -4 }, { -3618, 10, -4 }, { 9363, 10, -4 }, { -11, 10, -1 }, { -8285, 10, -4 }, { 1312, 10, -3 }, { 10129, 10, -4 }, { 1325, 10, -3 }, { 1225, 10, -3 }, { -278, 10, -3 }, { -7586, 10, -4 }, { -8257, 10, -4 }, { 15946, 10, -4 }, { -6989, 10, -4 } }, z { { -8152, 10, -4 }, { -14009, 10, -4 }, { 10082, 10, -4 }, { 12276, 10, -4 }, { 19, 10, -3 }, { 3876, 10, -4 }, { 105, 10, -3 }, { -133, 10, -3 }, { -302, 10, -4 }, { -901, 10, -4 }, { 1306, 10, -4 }, { -4086, 10, -4 }, { 11096, 10, -4 }, { 6186, 10, -4 }, { -9872, 10, -4 }, { -8004, 10, -4 }, { 11192, 10, -4 }, { -6322, 10, -4 }, { -17096, 10, -4 }, { -2094, 10, -3 }, { -14374, 10, -4 }, { 18634, 10, -4 }, { 12144, 10, -4 }, { -87, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0002777A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 21967, 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 { 55849, 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 { "10219947 1 18410856563961143774", "11062470 55 8214144057778101894", "12932764 1 18130488791175285768", "14325111 11 17775570805684552733", "14993402 34 18413103970012742380", "15775835 57 16487258763849442223", "18175812 5 15647059295520650222", "190213 19 18412542111292224316", "19422 9 18341335500689277130", "20201158 50 16732701631957617464", "20279233 1 15791735182718006802", "20281407 28 16153427250884172496", "20645464 45 14979961384776988957", "20645477 70 17896304840668691747", "20653085 51 12607108656066207250", "20711985 327 18260555515167980452", "22485316 2 17313096453934465627", "23235685 24 17418372497544500407", "23402539 116 16415192365165591005", "23559900 14 12901551248136761532", "29004967 10 17603587404776556528", "3248919 1 16009039340853590285", "5084963 1 18410572898925827297" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21174, 10, -2 }, { 65, 10, -1 }, { 112, 10, -2 }, { 95, 10, -2 }, { 5, 10, -1 }, { 14, 10, -2 }, { -2, 10, -2 }, { -89, 10, -2 }, { 85, 10, -2 }, { 1, 10, -1 }, { -3, 10, -2 }, { -2, 10, -1 }, { -4, 10, -2 }, { -43, 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 { 401505, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1296, 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, 22, 1, 27, 37, 13, 30, 31, 29, 18, 21, 25, 6, 10, 12, 34, 8, 16, 11, 24, 36, 26, 5, 28, 9, 15, 20, 33, 4, 23, 19, 7, 2, 32, 14, 35, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.68", "10 0.34", "11 0.28", "12 0.45", "19 0.4", "2 -0.68", "20 0.4", "21 0.06", "22 0.4", "23 0.4", "24 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor" } } }, count { heavy-atom 12, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }