PC-Compounds ::= { { id { id cid 193099 }, 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, 33, 34 }, element { cl, o, n, c, c, c, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 18, 18, 18 }, aid2 { 17, 4, 29, 8, 18, 28, 5, 7, 19, 6, 9, 8, 10, 12, 13, 20, 21, 11, 22, 14, 23, 14, 24, 15, 25, 16, 26, 27, 17, 30, 17, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 7, below 19, 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, 33, 34 }, conformers { { x { { 5456, 10, -3 }, { -2875, 10, -4 }, { -34791, 10, -4 }, { -2018, 10, -4 }, { -994, 10, -3 }, { -20745, 10, -4 }, { 12039, 10, -4 }, { -24922, 10, -4 }, { -6116, 10, -4 }, { -27916, 10, -4 }, { -13287, 10, -4 }, { 15885, 10, -4 }, { 2134, 10, -3 }, { -24185, 10, -4 }, { 29034, 10, -4 }, { 3449, 10, -3 }, { 38337, 10, -4 }, { -38889, 10, -4 }, { -5498, 10, -4 }, { -29723, 10, -4 }, { -16519, 10, -4 }, { 2053, 10, -4 }, { -36446, 10, -4 }, { -1044, 10, -3 }, { 8753, 10, -4 }, { 18675, 10, -4 }, { -29783, 10, -4 }, { -42964, 10, -4 }, { -11864, 10, -4 }, { 3189, 10, -3 }, { 41638, 10, -4 }, { -30408, 10, -4 }, { -43608, 10, -4 }, { -46183, 10, -4 } }, y { { 297, 10, -4 }, { 7349, 10, -4 }, { 16261, 10, -4 }, { 6715, 10, -4 }, { -4855, 10, -4 }, { -2523, 10, -4 }, { 5112, 10, -4 }, { 11327, 10, -4 }, { -17741, 10, -4 }, { -13351, 10, -4 }, { -28568, 10, -4 }, { 10334, 10, -4 }, { -1601, 10, -4 }, { -26373, 10, -4 }, { 8846, 10, -4 }, { -3091, 10, -4 }, { 2131, 10, -4 }, { 29731, 10, -4 }, { 16554, 10, -4 }, { 11002, 10, -4 }, { 1819, 10, -3 }, { -19859, 10, -4 }, { -11808, 10, -4 }, { -38707, 10, -4 }, { 1559, 10, -3 }, { -5682, 10, -4 }, { -34803, 10, -4 }, { 10156, 10, -4 }, { 47, 10, -2 }, { 12967, 10, -4 }, { -8325, 10, -4 }, { 36653, 10, -4 }, { 30184, 10, -4 }, { 33289, 10, -4 } }, z { { 10083, 10, -4 }, { -23221, 10, -4 }, { -1079, 10, -4 }, { -8905, 10, -4 }, { -3265, 10, -4 }, { 5091, 10, -4 }, { -4182, 10, -4 }, { 8807, 10, -4 }, { -6662, 10, -4 }, { 10183, 10, -4 }, { -157, 10, -3 }, { 8167, 10, -4 }, { -12119, 10, -4 }, { 6852, 10, -4 }, { 12579, 10, -4 }, { -7707, 10, -4 }, { 4643, 10, -4 }, { 2303, 10, -4 }, { -5784, 10, -4 }, { 18692, 10, -4 }, { 10151, 10, -4 }, { -13462, 10, -4 }, { 16738, 10, -4 }, { -423, 10, -3 }, { 14458, 10, -4 }, { -2183, 10, -3 }, { 10797, 10, -4 }, { -1, 10, -1 }, { -25819, 10, -4 }, { 22222, 10, -4 }, { -14006, 10, -4 }, { 2082, 10, -4 }, { 12174, 10, -4 }, { -5042, 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 "0002F24B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 521283, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30446, 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 { "10366900 7 17773036573459562122", "10764073 3 13989131855864291685", "11357001 24 18263650713593935947", "11725454 13 17774428366017331109", "12077114 3 18272650160020991008", "12251169 10 18199750404880588506", "12346177 29 18408879668024867799", "124424 183 17846498119392205424", "12500047 106 18412262817974342304", "12633257 1 17773612704393458330", "12788726 201 17972055874673752555", "13004483 165 17197961278532080390", "13296909 8 18340486767732763433", "13464514 151 17626399921848540889", "13583140 156 17917987317458057394", "13675066 3 17703790358156098872", "14178000 22 18338231558005325461", "14178342 30 18334297586626057826", "14289901 80 18192148415930409960", "15375358 24 17989485204364282512", "15653759 3 18130516335032748314", "16752209 62 18335983159774311011", "16945 1 18339089309886856055", "17093844 174 17988630923000996024", "17780758 139 18339062827856773538", "17804303 29 18269853054090643918", "17980427 26 17837198282588244221", "1813 80 16950568766270503334", "19049666 15 17916044394243633118", "19422 9 17749397013358975822", "20361792 2 17169260645044436270", "20600515 1 18409453561771828644", "212916 134 18340475660857932017", "21650355 55 18124314075903529019", "21731516 1 17241319304365894822", "22112679 90 17676213510634458116", "23402539 116 18341324583357164631", "23419403 2 16751229764843891799", "23503958 8 18187645864069474546", "23559900 14 18128555799059205518", "23598291 2 17677064545503388788", "2748010 2 18122937272871358855", "495365 180 17631444566958784654", "5104073 3 18263346106482447888", "5706482 22 18409730643133450059", "6992083 37 17967540085881521917", "81228 2 18196381531523608515", "84936 182 17694224370450038873", "90316 7 18122920977818042595", "9862522 239 17750507382796309245" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36145, 10, -2 }, { 787, 10, -2 }, { 263, 10, -2 }, { 138, 10, -2 }, { 757, 10, -2 }, { 51, 10, -2 }, { 43, 10, -2 }, { -256, 10, -2 }, { -294, 10, -2 }, { -446, 10, -2 }, { -31, 10, -2 }, { 48, 10, -2 }, { -13, 10, -2 }, { 58, 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 { 759602, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2054, 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, 26, 32, 12, 23, 28, 17, 9, 31, 25, 10, 21, 18, 30, 13, 22, 11, 15, 14, 33, 1, 6, 29, 19, 5, 8, 27, 16, 24, 7, 20, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "18 0.27", "2 -0.68", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.36", "29 0.4", "3 -0.9", "30 0.15", "31 0.15", "4 0.57", "5 -0.14", "6 -0.14", "7 -0.14", "8 0.41", "9 -0.15" } }, { 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 { 4, 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 { "6", "1 2 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "6 5 6 9 10 11 14 rings", "6 7 12 13 15 16 17 rings" } } }, count { heavy-atom 18, 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 } } }