PC-Compounds ::= { { id { id cid 12304279 }, 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 { s, o, o, n, 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, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 7, 8, 11, 26, 11, 6, 24, 25, 6, 7, 12, 13, 11, 14, 15, 16, 9, 10, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 11, 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 }, conformers { { x { { 14996, 10, -4 }, { -10179, 10, -4 }, { -28476, 10, -4 }, { -31202, 10, -4 }, { -9852, 10, -4 }, { -17743, 10, -4 }, { 4197, 10, -4 }, { 29841, 10, -4 }, { 26804, 10, -4 }, { 41161, 10, -4 }, { -19546, 10, -4 }, { -9108, 10, -4 }, { -15443, 10, -4 }, { -13002, 10, -4 }, { 3136, 10, -4 }, { 8828, 10, -4 }, { 32924, 10, -4 }, { 36138, 10, -4 }, { 20794, 10, -4 }, { 21818, 10, -4 }, { 50324, 10, -4 }, { 43434, 10, -4 }, { 38766, 10, -4 }, { -36231, 10, -4 }, { -30524, 10, -4 }, { -11456, 10, -4 } }, y { { 8601, 10, -4 }, { -16081, 10, -4 }, { -13276, 10, -4 }, { 12129, 10, -4 }, { 13209, 10, -4 }, { 6347, 10, -4 }, { 7664, 10, -4 }, { 1299, 10, -4 }, { -12855, 10, -4 }, { 1426, 10, -4 }, { -8463, 10, -4 }, { 23963, 10, -4 }, { 12354, 10, -4 }, { 7683, 10, -4 }, { -2677, 10, -4 }, { 13356, 10, -4 }, { 7418, 10, -4 }, { -1802, 10, -3 }, { -13027, 10, -4 }, { -1888, 10, -3 }, { -2666, 10, -4 }, { 11617, 10, -4 }, { -4624, 10, -4 }, { 8154, 10, -4 }, { 22138, 10, -4 }, { -2564, 10, -3 } }, z { { -5043, 10, -4 }, { -7638, 10, -4 }, { 5446, 10, -4 }, { -4909, 10, -4 }, { 7005, 10, -4 }, { -4238, 10, -4 }, { 9542, 10, -4 }, { 2231, 10, -4 }, { 6992, 10, -4 }, { -7972, 10, -4 }, { -1417, 10, -4 }, { 4888, 10, -4 }, { 1643, 10, -3 }, { -14012, 10, -4 }, { 12872, 10, -4 }, { 17671, 10, -4 }, { 10783, 10, -4 }, { 9543, 10, -4 }, { 16123, 10, -4 }, { -685, 10, -4 }, { -3569, 10, -4 }, { -11298, 10, -4 }, { -16791, 10, -4 }, { -12837, 10, -4 }, { -6721, 10, -4 }, { -5844, 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 "00BBBF9700000019" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 129846, 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 { 35594, 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 { "12932764 1 18334859411551144784", "13296908 3 18202280333812307144", "15310529 11 18186239554015640872", "15775835 57 18186804647447847892", "18619055 16 18336539409425509904", "20201158 50 17703790297398841804", "20279233 1 17632568345341355624", "20523700 14 18408319969451184894", "20645476 183 18261115170601826254", "20711985 344 17416695639534094936", "21061003 4 16989130867717197480", "23552423 10 18263921214449105056", "3248919 1 16515407378359730144", "3312278 4 18410857659388839840", "528716 315 18408047320642803896", "75552 356 18272934916584856740", "9939556 21 18259987075935196252" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2135, 10, -1 }, { 612, 10, -2 }, { 158, 10, -2 }, { 97, 10, -2 }, { 313, 10, -2 }, { 37, 10, -2 }, { -5, 10, -2 }, { 56, 10, -2 }, { 98, 10, -2 }, { -77, 10, -2 }, { -7, 10, -2 }, { 22, 10, -2 }, { -4, 10, -2 }, { -21, 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 { 382554, 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 { 25, 6, 110, 78, 80, 74, 49, 105, 67, 98, 30, 109, 101, 46, 100, 43, 90, 104, 11, 64, 92, 70, 60, 34, 14, 95, 106, 94, 84, 3, 39, 97, 56, 75, 7, 85, 61, 38, 77, 29, 96, 103, 22, 68, 59, 33, 36, 93, 111, 19, 58, 73, 88, 71, 8, 82, 27, 50, 86, 4, 53, 28, 26, 102, 17, 69, 99, 65, 112, 87, 16, 13, 83, 10, 108, 51, 72, 52, 20, 54, 2, 81, 9, 107, 42, 35, 37, 91, 12, 44, 63, 5, 76, 79, 24, 89, 55, 45, 47, 57, 40, 23, 1, 32, 15, 66, 31, 21, 48, 41, 62, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.46", "11 0.66", "2 -0.65", "24 0.36", "25 0.36", "26 0.5", "3 -0.57", "4 -0.99", "6 0.33", "7 0.23", "8 0.23" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 11 anion", "3 8 9 10 hydrophobe", "4 1 5 7 8 hydrophobe" } } }, count { heavy-atom 11, 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 } } }