PC-Compound ::= { id { id cid 11527 }, 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, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 4, 27, 3, 4, 10, 11, 5, 12, 13, 6, 14, 7, 15, 16, 8, 17, 18, 9, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 2, bottom 6, below 14, 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 { { 26985, 10, -4 }, { 3624, 10, -4 }, { -7376, 10, -4 }, { 17765, 10, -4 }, { -21207, 10, -4 }, { 22508, 10, -4 }, { -32578, 10, -4 }, { 36632, 10, -4 }, { -46354, 10, -4 }, { 3476, 10, -4 }, { 1389, 10, -4 }, { -7062, 10, -4 }, { -5723, 10, -4 }, { 17942, 10, -4 }, { -2137, 10, -3 }, { -23001, 10, -4 }, { 22451, 10, -4 }, { 15801, 10, -4 }, { -30945, 10, -4 }, { -3238, 10, -3 }, { 37236, 10, -4 }, { 39529, 10, -4 }, { 43931, 10, -4 }, { -54069, 10, -4 }, { -47049, 10, -4 }, { -4849, 10, -3 }, { 24017, 10, -4 } }, y { { -14471, 10, -4 }, { -8211, 10, -4 }, { 1699, 10, -4 }, { -4061, 10, -4 }, { -3528, 10, -4 }, { 8947, 10, -4 }, { 6095, 10, -4 }, { 12707, 10, -4 }, { 824, 10, -4 }, { -9742, 10, -4 }, { -18044, 10, -4 }, { 3382, 10, -4 }, { 11365, 10, -4 }, { -2818, 10, -4 }, { -5466, 10, -4 }, { -13145, 10, -4 }, { 7841, 10, -4 }, { 17216, 10, -4 }, { 15654, 10, -4 }, { 8181, 10, -4 }, { 13799, 10, -4 }, { 22245, 10, -4 }, { 5179, 10, -4 }, { 8095, 10, -4 }, { -1036, 10, -4 }, { -8541, 10, -4 }, { -22513, 10, -4 } }, z { { 229, 10, -4 }, { 1413, 10, -4 }, { -2599, 10, -4 }, { -291, 10, -3 }, { 1397, 10, -4 }, { 3643, 10, -4 }, { -21, 10, -2 }, { -683, 10, -4 }, { 1608, 10, -4 }, { 12283, 10, -4 }, { -293, 10, -3 }, { -13428, 10, -4 }, { 2277, 10, -4 }, { -13806, 10, -4 }, { 12196, 10, -4 }, { -3569, 10, -4 }, { 14554, 10, -4 }, { 1103, 10, -4 }, { 3018, 10, -4 }, { -12863, 10, -4 }, { -11558, 10, -4 }, { 3844, 10, -4 }, { 2449, 10, -4 }, { -1106, 10, -4 }, { 12373, 10, -4 }, { -364, 10, -3 }, { -4361, 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 "00002D0700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 14403, 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 { 25372, 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 { "11062470 55 18408886243846482197", "12932764 1 17676760990194949359", "14325111 11 18410855460465862879", "14390081 3 18409446981733548973", "15775835 57 18272651280938909428", "170605 34 18335700559257322778", "190213 19 12319732570938303347", "20606313 2 18411980273493077312", "20645477 70 18342176626810680655", "20711983 171 17131280060478382865", "21119208 17 16343990229538693060", "21293036 1 15913330220915428257", "23402655 69 18201434757973533613", "3248919 1 17203333286386773495", "449060 50 18334579078919495373", "449060 62 18413110580173418268" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17935, 10, -2 }, { 796, 10, -2 }, { 121, 10, -2 }, { 65, 10, -2 }, { 535, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { -207, 10, -2 }, { 22, 10, -2 }, { -117, 10, -2 }, { 2, 10, -2 }, { 1, 10, -2 }, { -3, 10, -2 }, { 11, 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 { 314241, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1189, 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 { 1, 57, 95, 65, 108, 74, 32, 109, 39, 103, 93, 113, 25, 81, 92, 46, 51, 70, 96, 53, 20, 107, 17, 112, 4, 28, 105, 87, 5, 64, 15, 44, 101, 84, 106, 23, 102, 12, 99, 9, 6, 114, 82, 10, 19, 83, 94, 52, 29, 49, 111, 98, 34, 110, 62, 24, 90, 3, 89, 76, 21, 67, 100, 42, 37, 55, 8, 45, 104, 13, 97, 31, 27, 63, 54, 91, 35, 47, 69, 66, 7, 78, 58, 22, 26, 79, 40, 48, 72, 14, 86, 56, 85, 33, 2, 50, 16, 30, 43, 18, 88, 77, 68, 36, 75, 11, 61, 41, 60, 73, 59, 80, 38, 71 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "3", "1 -0.68", "27 0.4", "4 0.28" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 1 acceptor", "1 1 donor", "1 8 hydrophobe", "1 9 hydrophobe", "4 2 3 5 7 hydrophobe" } } }, count { heavy-atom 9, 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 } }