PC-Compounds ::= { { id { id cid 52356350 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 17, 18, 7, 8, 9, 10, 17, 19, 24, 7, 9, 25, 26, 27, 28, 10, 11, 29, 30, 12, 13, 14, 15, 31, 15, 32, 16, 33, 34, 17, 24, 19, 20, 21, 22, 35, 23, 36, 23, 37, 38 }, order { single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 11, lbottom 33, right 16, rtop 17, rbottom 24, parity same, 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 }, conformers { { x { { 28745, 10, -4 }, { -21565, 10, -4 }, { -35959, 10, -4 }, { 12069, 10, -4 }, { 13823, 10, -4 }, { -35546, 10, -4 }, { -21457, 10, -4 }, { -21538, 10, -4 }, { -43636, 10, -4 }, { -28081, 10, -4 }, { -14351, 10, -4 }, { -26663, 10, -4 }, { -13201, 10, -4 }, { -7656, 10, -4 }, { -19267, 10, -4 }, { 5018, 10, -4 }, { 14153, 10, -4 }, { 32935, 10, -4 }, { 22756, 10, -4 }, { 44402, 10, -4 }, { 24128, 10, -4 }, { 45511, 10, -4 }, { 35518, 10, -4 }, { 9863, 10, -4 }, { -40857, 10, -4 }, { -34839, 10, -4 }, { -17142, 10, -4 }, { -14803, 10, -4 }, { -47623, 10, -4 }, { -52348, 10, -4 }, { -315, 10, -2 }, { -7547, 10, -4 }, { -13944, 10, -4 }, { -18318, 10, -4 }, { 52244, 10, -4 }, { 16376, 10, -4 }, { 54307, 10, -4 }, { 36552, 10, -4 } }, y { { 12787, 10, -4 }, { 4188, 10, -4 }, { -18431, 10, -4 }, { -521, 10, -4 }, { 44721, 10, -4 }, { -12807, 10, -4 }, { -7502, 10, -4 }, { 1563, 10, -4 }, { -13085, 10, -4 }, { -9173, 10, -4 }, { 10701, 10, -4 }, { -11095, 10, -4 }, { 8865, 10, -4 }, { 22229, 10, -4 }, { -2091, 10, -4 }, { 22684, 10, -4 }, { 11104, 10, -4 }, { -3441, 10, -4 }, { -8972, 10, -4 }, { -1075, 10, -3 }, { -22291, 10, -4 }, { -23911, 10, -4 }, { -29627, 10, -4 }, { 34854, 10, -4 }, { -6589, 10, -4 }, { -22885, 10, -4 }, { -4688, 10, -4 }, { -15186, 10, -4 }, { -3164, 10, -4 }, { -1959, 10, -3 }, { -19515, 10, -4 }, { 15843, 10, -4 }, { 31104, 10, -4 }, { -3581, 10, -4 }, { -6353, 10, -4 }, { -26852, 10, -4 }, { -29744, 10, -4 }, { -39877, 10, -4 } }, z { { 7487, 10, -4 }, { -12364, 10, -4 }, { 938, 10, -4 }, { -7006, 10, -4 }, { -12173, 10, -4 }, { -22721, 10, -4 }, { -20557, 10, -4 }, { 1103, 10, -4 }, { -9846, 10, -4 }, { 7301, 10, -4 }, { 8897, 10, -4 }, { 21093, 10, -4 }, { 22674, 10, -4 }, { 296, 10, -3 }, { 28755, 10, -4 }, { -1799, 10, -4 }, { -1277, 10, -4 }, { 3434, 10, -4 }, { -4394, 10, -4 }, { 6932, 10, -4 }, { -8868, 10, -4 }, { 2376, 10, -4 }, { -5423, 10, -4 }, { -7522, 10, -4 }, { -3002, 10, -3 }, { -26973, 10, -4 }, { -30228, 10, -4 }, { -16391, 10, -4 }, { -7325, 10, -4 }, { -11214, 10, -4 }, { 25985, 10, -4 }, { 28808, 10, -4 }, { 2345, 10, -4 }, { 3947, 10, -3 }, { 13018, 10, -4 }, { -14961, 10, -4 }, { 4971, 10, -4 }, { -8875, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031EE4FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 786969, 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 { 40683, 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 { "107951 10 16386520112521535750", "11552529 35 17202757078006862294", "11578080 2 17703207608066678097", "11582403 64 16168277457077858213", "12156800 1 15964760744845970415", "12363563 72 18334013865539472930", "12422481 6 17699321822736698795", "12553582 1 18265918924303527062", "12596599 1 17631741439419898094", "12633257 1 15339120164862260163", "12714826 92 16588607343081860875", "12788726 201 17828473674864891520", "13004483 165 18199733778803573599", "13583140 156 14332546845121023358", "13681431 1 18114190760809373212", "13911987 19 17756720989150990876", "14114206 34 17751373785052806926", "14659021 117 18046337540528090082", "14787075 74 16482448593677896640", "14863182 85 16024573524651484091", "15475509 35 17411894373489447911", "17138139 8 16765061633399743030", "17357779 13 18261391122540666426", "1813 80 18343030981773201358", "18915476 22 17899701442350216253", "18927931 339 18046359530892572442", "20645477 70 18045216291685316961", "21304303 282 16955322895529799724", "23419403 2 13778810880175186545", "23526113 38 17967807284176073816", "23598288 3 17756176425888798484", "23728640 28 17616815435627789146", "238 59 18117271677851345063", "27216 239 12750944490937440291", "392239 28 16772086259003752522", "46194498 28 17971732601354580799", "58260988 647 18261679255345018555", "59755656 520 17186187776947215468", "81228 2 18046345232550909016" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47606, 10, -2 }, { 783, 10, -2 }, { 375, 10, -2 }, { 213, 10, -2 }, { 27, 10, -1 }, { 339, 10, -2 }, { 82, 10, -2 }, { -753, 10, -2 }, { -37, 10, -2 }, { 289, 10, -2 }, { -178, 10, -2 }, { -263, 10, -2 }, { -19, 10, -2 }, { -81, 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 { 1040741, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2582, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 30, 20, 14, 22, 29, 5, 17, 28, 26, 3, 27, 12, 13, 10, 8, 24, 21, 6, 25, 19, 31, 11, 7, 16, 18, 4, 15, 9, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.08", "11 0.03", "12 -0.15", "13 -0.15", "14 -0.18", "15 -0.15", "16 0.11", "17 0.33", "18 0.04", "19 0.23", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.49", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.56", "7 0.28", "8 0.08", "9 0.28" } }, { 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 { 3, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 4 17 18 19 rings", "6 18 19 20 21 22 23 rings", "6 8 10 11 12 13 15 rings", "7 2 3 6 7 8 9 10 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }