PC-Compounds ::= { { id { id cid 65402718 }, 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 }, element { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 9, 30, 9, 4, 6, 8, 9, 5, 14, 15, 7, 10, 16, 7, 17, 18, 19, 20, 11, 21, 22, 23, 24, 25, 12, 26, 27, 13, 28, 29, 31, 32, 33 }, order { single, single, double, 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, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 9, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 10, below 16, 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 }, conformers { { x { { 2152, 10, -4 }, { -175, 10, -3 }, { -3043, 10, -4 }, { -15437, 10, -4 }, { -2542, 10, -3 }, { -6495, 10, -4 }, { -21717, 10, -4 }, { 9635, 10, -4 }, { -883, 10, -4 }, { -39923, 10, -4 }, { 21751, 10, -4 }, { 34471, 10, -4 }, { 46659, 10, -4 }, { -13068, 10, -4 }, { -19898, 10, -4 }, { -23606, 10, -4 }, { -2272, 10, -4 }, { -304, 10, -3 }, { -25633, 10, -4 }, { -25471, 10, -4 }, { 834, 10, -3 }, { 11531, 10, -4 }, { -42253, 10, -4 }, { -46655, 10, -4 }, { -42074, 10, -4 }, { 20295, 10, -4 }, { 23276, 10, -4 }, { 36071, 10, -4 }, { 33397, 10, -4 }, { 3595, 10, -4 }, { 4822, 10, -3 }, { 55634, 10, -4 }, { 4553, 10, -3 } }, y { { -21146, 10, -4 }, { -20483, 10, -4 }, { -13, 10, -3 }, { 1787, 10, -4 }, { 9963, 10, -4 }, { 6754, 10, -4 }, { 6733, 10, -4 }, { 5679, 10, -4 }, { -14873, 10, -4 }, { 6847, 10, -4 }, { 3426, 10, -4 }, { 8969, 10, -4 }, { 6473, 10, -4 }, { 7117, 10, -4 }, { -7804, 10, -4 }, { 20638, 10, -4 }, { 1986, 10, -4 }, { 17177, 10, -4 }, { 14144, 10, -4 }, { -3132, 10, -4 }, { 16443, 10, -4 }, { 1227, 10, -4 }, { -3711, 10, -4 }, { 12851, 10, -4 }, { 9091, 10, -4 }, { 8291, 10, -4 }, { -7249, 10, -4 }, { 4283, 10, -4 }, { 19746, 10, -4 }, { -30761, 10, -4 }, { -4244, 10, -4 }, { 10537, 10, -4 }, { 11277, 10, -4 } }, z { { 10659, 10, -4 }, { -11789, 10, -4 }, { 1343, 10, -4 }, { 10355, 10, -4 }, { 2052, 10, -4 }, { -11971, 10, -4 }, { -12372, 10, -4 }, { 7568, 10, -4 }, { -967, 10, -4 }, { 5331, 10, -4 }, { -1431, 10, -4 }, { 4981, 10, -4 }, { -3759, 10, -4 }, { 19637, 10, -4 }, { 13265, 10, -4 }, { 389, 10, -3 }, { -20872, 10, -4 }, { -11958, 10, -4 }, { -19407, 10, -4 }, { -15341, 10, -4 }, { 9303, 10, -4 }, { 17421, 10, -4 }, { 3584, 10, -4 }, { -874, 10, -4 }, { 15829, 10, -4 }, { -11144, 10, -4 }, { -3372, 10, -4 }, { 14762, 10, -4 }, { 6677, 10, -4 }, { 9363, 10, -4 }, { -5355, 10, -4 }, { 1007, 10, -4 }, { -1353, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E5F75E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 228127, 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 { 25427, 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 { "10922049 32 18342462542667010811", "11315181 36 14476967809636153008", "12119455 92 18260823787198763101", "12251169 10 14996288032716522456", "12346645 44 18341896242908396993", "12423570 1 11399279314927219847", "12932764 1 17968926604873611360", "13024252 1 15864339294153912132", "13380536 53 17458070330748337605", "13839132 238 16807279195093497741", "14943859 89 17561083609261331641", "14993402 34 18188201099997647389", "15219456 202 17750792151785783201", "15309172 13 18261107469793971112", "15375462 478 15719113560774353037", "15775835 57 18410570682532662064", "16945 1 17894909624805437085", "18186145 218 18060126648647601704", "187816 3 17632581552155106336", "19873495 37 17561079202930730861", "200 152 10231759972480318184", "20645477 56 18260824951836819148", "20653085 51 16988556961117574688", "20671657 53 12391514200331811560", "20711985 327 11674885467582586602", "21119208 17 15913329087229003200", "21524375 3 18411982459631177760", "23235685 24 18413103957170304672", "23402539 116 17917987278666636660", "23419403 2 17693989229074316242", "25 1 18202002097051144024", "366044 4 18272653454318916122", "528862 383 18267298738133996195", "528886 8 15769772438196085781", "81228 2 17832126595804631306", "81539 233 18261952942722412647" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2558, 10, -1 }, { 618, 10, -2 }, { 16, 10, -1 }, { 118, 10, -2 }, { 48, 10, -1 }, { 124, 10, -2 }, { 18, 10, -2 }, { -335, 10, -2 }, { -33, 10, -2 }, { -4, 10, -2 }, { 5, 10, -2 }, { -4, 10, -1 }, { 8, 10, -2 }, { 2, 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 { 506305, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1552, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 15, 43, 13, 41, 19, 27, 35, 26, 42, 20, 8, 37, 21, 32, 38, 23, 28, 18, 29, 16, 30, 40, 33, 12, 36, 39, 34, 31, 10, 24, 2, 4, 14, 25, 22, 9, 6, 3, 17, 5, 11, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "2 -0.57", "3 0.06", "30 0.5", "9 0.66" } }, { 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 { "5", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "3 1 2 9 anion", "5 3 4 5 6 7 rings" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }