PC-Compounds ::= { { id { id cid 10597441 }, 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 }, element { cl, cl, cl, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 21, 21, 21, 16, 9, 11, 15, 12, 19, 13, 19, 13, 31, 32, 10, 14, 12, 13, 12, 16, 17, 27, 18, 28, 20, 18, 29, 30, 21, 22, 23, 24, 33, 25, 34, 26, 35, 26, 36, 37 }, order { single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 50965, 10, -4 }, { 3494, 10, -3 }, { 26502, 10, -4 }, { -19133, 10, -4 }, { -8776, 10, -4 }, { 12698, 10, -4 }, { 32378, 10, -4 }, { 32029, 10, -4 }, { 3089, 10, -4 }, { 12417, 10, -4 }, { -6748, 10, -4 }, { 6245, 10, -4 }, { 25637, 10, -4 }, { 2865, 10, -4 }, { -20479, 10, -4 }, { -16663, 10, -4 }, { -8451, 10, -4 }, { -20561, 10, -4 }, { 2565, 10, -3 }, { -2525, 10, -3 }, { 33892, 10, -4 }, { -23421, 10, -4 }, { -34647, 10, -4 }, { -31442, 10, -4 }, { -42668, 10, -4 }, { -41065, 10, -4 }, { 11452, 10, -4 }, { -29233, 10, -4 }, { -8817, 10, -4 }, { -29418, 10, -4 }, { 27584, 10, -4 }, { 41732, 10, -4 }, { -16116, 10, -4 }, { -36142, 10, -4 }, { -30203, 10, -4 }, { -50165, 10, -4 }, { -47312, 10, -4 } }, y { { 19732, 10, -4 }, { 27486, 10, -4 }, { 3436, 10, -3 }, { 7298, 10, -4 }, { -17766, 10, -4 }, { 10405, 10, -4 }, { -2146, 10, -4 }, { -25496, 10, -4 }, { -23333, 10, -4 }, { -13257, 10, -4 }, { -4339, 10, -4 }, { -1445, 10, -4 }, { -13999, 10, -4 }, { -37174, 10, -4 }, { -25182, 10, -4 }, { 4553, 10, -4 }, { -44279, 10, -4 }, { -38203, 10, -4 }, { 8905, 10, -4 }, { 11982, 10, -4 }, { 21368, 10, -4 }, { 9753, 10, -4 }, { 20751, 10, -4 }, { 16688, 10, -4 }, { 27684, 10, -4 }, { 25652, 10, -4 }, { -42376, 10, -4 }, { -20175, 10, -4 }, { -54817, 10, -4 }, { -44328, 10, -4 }, { -34437, 10, -4 }, { -24656, 10, -4 }, { 2899, 10, -4 }, { 22553, 10, -4 }, { 15108, 10, -4 }, { 34667, 10, -4 }, { 31051, 10, -4 } }, z { { -4767, 10, -4 }, { 179, 10, -2 }, { -9268, 10, -4 }, { 24034, 10, -4 }, { 4058, 10, -4 }, { 4614, 10, -4 }, { -4577, 10, -4 }, { -10373, 10, -4 }, { -98, 10, -3 }, { -1286, 10, -4 }, { 6832, 10, -4 }, { 3587, 10, -4 }, { -5515, 10, -4 }, { -4407, 10, -4 }, { 5769, 10, -4 }, { 12108, 10, -4 }, { -2738, 10, -4 }, { 2504, 10, -4 }, { 276, 10, -4 }, { 2404, 10, -4 }, { 908, 10, -4 }, { -11047, 10, -4 }, { 7304, 10, -4 }, { -20111, 10, -4 }, { -176, 10, -3 }, { -15468, 10, -4 }, { -8351, 10, -4 }, { 9724, 10, -4 }, { -5289, 10, -4 }, { 3674, 10, -4 }, { -11284, 10, -4 }, { -13127, 10, -4 }, { -15184, 10, -4 }, { 17901, 10, -4 }, { -30785, 10, -4 }, { 185, 10, -3 }, { -22524, 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 "00A1B44100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 882322, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45995, 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 { "10165383 225 17978271301909437609", "10411042 1 17041767483200584643", "105312 117 18409448120179951348", "10670039 82 17687762936062229988", "10693767 8 17481699754906136247", "10871710 139 17395597419845783101", "1100329 8 18339364037945003698", "11578080 2 18261688021145611084", "11582403 64 17314765465799744565", "11725454 13 17604992520633711467", "11833330 49 17759228987978837929", "12553582 1 16826445714628646771", "12730499 353 18118973490724956449", "12788726 201 17828188119352427226", "13004483 165 17687459483040564817", "13134695 92 17615966604314568463", "13140716 1 18410582747212250770", "13149001 5 18269856236803867918", "13583140 156 17603867793005177256", "1361 2 18335130965575674669", "13911987 19 17832169137704235598", "15131766 46 13791669424435019415", "15439362 3 18340202986760236676", "17876694 64 17389938190673930550", "1813 80 16761688890726134847", "19930381 70 18192713337321500477", "21285901 2 18054797440394908663", "21304303 282 17690790852964753821", "21641784 216 17758973900996331884", "2255824 54 18052809252814667303", "22907989 373 17977942719842266140", "23558518 356 18261955275127304242", "23559900 14 18200323113664923078", "23566358 2 18272099322086672414", "238 59 18119801414058142135", "2748010 2 18339094743046878714", "283562 15 17977946010045606034", "3060560 45 18122055412478566023", "3380486 145 17834397100591871747", "350125 39 18339658835440404394", "3886686 26 18194935557980392266", "4409770 3 17978485840010679167", "469060 322 17758969507355564259", "474 4 18268423551503920013", "495365 180 18265040345609107377", "5252454 2 18266202654201592600", "6287921 2 18189346675735502109", "6608658 132 17178294374692662148", "70251023 43 16828969093724721839", "7164475 11 17904478863802532948", "81228 2 18046357597497607731", "84936 182 18128808660125650129", "9981440 41 17413832700228243536" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51488, 10, -2 }, { 771, 10, -2 }, { 566, 10, -2 }, { 146, 10, -2 }, { 479, 10, -2 }, { 44, 10, -1 }, { -25, 10, -2 }, { -855, 10, -2 }, { 124, 10, -2 }, { -281, 10, -2 }, { 11, 10, -1 }, { -57, 10, -2 }, { -105, 10, -2 }, { 156, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1122756, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 281, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 -0.29", "11 -0.24", "12 0.26", "13 0.41", "14 -0.11", "15 -0.18", "16 0.57", "17 -0.15", "18 -0.15", "19 0.48", "2 -0.29", "20 0.09", "21 1.01", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.29", "30 0.15", "31 0.4", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 0.33", "6 -0.57", "7 -0.62", "8 -0.9", "9 -0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 4 acceptor", "1 5 cation", "1 8 donor", "3 6 7 19 cation", "3 7 8 13 cation", "5 5 9 10 11 12 rings", "6 20 22 23 24 25 26 rings", "6 5 9 14 15 17 18 rings", "6 6 7 10 12 13 19 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }