PC-Compounds ::= { { id { id cid 25237322 }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, element { o, o, o, n, n, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24 }, aid2 { 6, 8, 23, 24, 22, 5, 16, 22, 39, 7, 9, 10, 16, 12, 25, 26, 14, 27, 15, 28, 13, 17, 18, 13, 29, 30, 15, 31, 32, 33, 19, 34, 20, 35, 21, 36, 21, 37, 38, 23, 40, 41, 42, 43, 44 }, order { single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 16, rtop 33, rbottom 7, parity opposite, type planar }, planar { left 12, ltop 8, lbottom 29, right 13, rtop 30, rbottom 11, parity opposite, type planar } }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -12795, 10, -4 }, { 1548, 10, -4 }, { 2952, 10, -4 }, { -12318, 10, -4 }, { -1301, 10, -3 }, { -25255, 10, -4 }, { -29365, 10, -4 }, { -4306, 10, -4 }, { -33937, 10, -4 }, { -42156, 10, -4 }, { 31876, 10, -4 }, { 9892, 10, -4 }, { 179, 10, -2 }, { -46729, 10, -4 }, { -50839, 10, -4 }, { -20357, 10, -4 }, { 39087, 10, -4 }, { 37905, 10, -4 }, { 52326, 10, -4 }, { 51143, 10, -4 }, { 58355, 10, -4 }, { -509, 10, -3 }, { -6901, 10, -4 }, { 75, 10, -4 }, { -6909, 10, -4 }, { -5602, 10, -4 }, { -30909, 10, -4 }, { -45467, 10, -4 }, { 13319, 10, -4 }, { 13975, 10, -4 }, { -53497, 10, -4 }, { -608, 10, -2 }, { -20651, 10, -4 }, { 34878, 10, -4 }, { 32428, 10, -4 }, { 57962, 10, -4 }, { 55837, 10, -4 }, { 68666, 10, -4 }, { -19378, 10, -4 }, { -17388, 10, -4 }, { -4485, 10, -4 }, { 6838, 10, -4 }, { 2745, 10, -4 }, { -10187, 10, -4 } }, y { { -22285, 10, -4 }, { 41739, 10, -4 }, { 27201, 10, -4 }, { 4932, 10, -4 }, { 12163, 10, -4 }, { -16755, 10, -4 }, { -8337, 10, -4 }, { -19155, 10, -4 }, { -19616, 10, -4 }, { -2778, 10, -4 }, { -8157, 10, -4 }, { -19292, 10, -4 }, { -8531, 10, -4 }, { -14059, 10, -4 }, { -5639, 10, -4 }, { -5194, 10, -4 }, { -20017, 10, -4 }, { 406, 10, -3 }, { -19658, 10, -4 }, { 442, 10, -3 }, { -744, 10, -3 }, { 2329, 10, -3 }, { 30437, 10, -4 }, { 48673, 10, -4 }, { -9406, 10, -4 }, { -26803, 10, -4 }, { -26222, 10, -4 }, { 3794, 10, -4 }, { -28767, 10, -4 }, { 844, 10, -4 }, { -16301, 10, -4 }, { -1314, 10, -4 }, { -11808, 10, -4 }, { -29733, 10, -4 }, { 13401, 10, -4 }, { -28885, 10, -4 }, { 13931, 10, -4 }, { -7161, 10, -4 }, { 9485, 10, -4 }, { 33504, 10, -4 }, { 23395, 10, -4 }, { 57262, 10, -4 }, { 42158, 10, -4 }, { 52293, 10, -4 } }, z { { 145, 10, -3 }, { 7557, 10, -4 }, { -14893, 10, -4 }, { -19778, 10, -4 }, { -8364, 10, -4 }, { 1471, 10, -4 }, { -8864, 10, -4 }, { 12471, 10, -4 }, { 12006, 10, -4 }, { -8664, 10, -4 }, { 3596, 10, -4 }, { 7785, 10, -4 }, { 8218, 10, -4 }, { 12205, 10, -4 }, { 1872, 10, -4 }, { -20094, 10, -4 }, { 2212, 10, -4 }, { 604, 10, -4 }, { -2165, 10, -4 }, { -3776, 10, -4 }, { -5161, 10, -4 }, { -6429, 10, -4 }, { 6832, 10, -4 }, { 1991, 10, -3 }, { 16796, 10, -4 }, { 2021, 10, -3 }, { 20085, 10, -4 }, { -16664, 10, -4 }, { 3739, 10, -4 }, { 12094, 10, -4 }, { 20398, 10, -4 }, { 2028, 10, -4 }, { -289, 10, -2 }, { 4619, 10, -4 }, { 1609, 10, -4 }, { -32, 10, -2 }, { -6109, 10, -4 }, { -856, 10, -3 }, { -968, 10, -4 }, { 7686, 10, -4 }, { 14875, 10, -4 }, { 19856, 10, -4 }, { 28286, 10, -4 }, { 21058, 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 "0181174A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 814672, 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 { 35535, 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 { "10006869 2 17978504231624779417", "11112241 14 17626648754720595280", "12156800 1 17484563028817762504", "12166972 35 16805326596114334542", "12788726 201 18052239718613409001", "12954195 1 18266748970121164318", "13402501 40 18114463448124571298", "13533116 47 17979353389672551975", "14123250 116 18121776124004062688", "14955137 171 18339091483525579203", "17980427 23 17845954973881107121", "20771845 35 17029401757091130259", "20775438 99 17186959595381538255", "221357 26 18410855426539115542", "23557571 272 18336834104443751486", "23558518 356 17403725658817964327", "4058900 60 17116074694908507912", "469060 322 16588319249550140031" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46634, 10, -2 }, { 1085, 10, -2 }, { 45, 10, -1 }, { 158, 10, -2 }, { 9, 10, 0 }, { 838, 10, -2 }, { -27, 10, -2 }, { -788, 10, -2 }, { -67, 10, -2 }, { -21, 10, -2 }, { 265, 10, -2 }, { -118, 10, -2 }, { 71, 10, -2 }, { 48, 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 { 973125, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2637, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 16, 13, 39, 20, 46, 42, 11, 4, 18, 24, 9, 37, 22, 47, 27, 48, 19, 2, 12, 10, 6, 25, 3, 31, 40, 14, 44, 23, 45, 43, 21, 17, 26, 30, 49, 28, 7, 32, 8, 15, 36, 35, 29, 5, 38, 33, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "10 -0.15", "11 0.03", "12 -0.29", "13 -0.18", "14 -0.15", "15 -0.15", "16 0.3", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.57", "23 0.34", "24 0.28", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.06", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.51", "5 -0.37", "6 0.08", "7 0.09", "8 0.42", "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 { 9, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "6 11 17 18 19 20 21 rings", "6 6 7 9 10 14 15 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }