PC-Compounds ::= { { id { id cid 54716523 }, 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 }, element { o, o, o, n, n, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 9, 32, 10, 13, 6, 10, 14, 13, 17, 18, 7, 11, 9, 12, 9, 10, 13, 15, 19, 16, 20, 21, 22, 23, 16, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -4327, 10, -4 }, { -12666, 10, -4 }, { -28098, 10, -4 }, { 9215, 10, -4 }, { -31759, 10, -4 }, { 18415, 10, -4 }, { 13578, 10, -4 }, { -9442, 10, -4 }, { -847, 10, -4 }, { -4482, 10, -4 }, { 32222, 10, -4 }, { 22668, 10, -4 }, { -23894, 10, -4 }, { 14325, 10, -4 }, { 4109, 10, -3 }, { 36315, 10, -4 }, { -26174, 10, -4 }, { -4614, 10, -3 }, { 36442, 10, -4 }, { 19298, 10, -4 }, { 21384, 10, -4 }, { 19167, 10, -4 }, { 6277, 10, -4 }, { 5171, 10, -3 }, { 43172, 10, -4 }, { -31905, 10, -4 }, { -15672, 10, -4 }, { -2728, 10, -3 }, { -48358, 10, -4 }, { -49484, 10, -4 }, { -51387, 10, -4 }, { -13953, 10, -4 } }, y { { -23414, 10, -4 }, { 23541, 10, -4 }, { -2472, 10, -4 }, { 16246, 10, -4 }, { -3684, 10, -4 }, { 5328, 10, -4 }, { -7785, 10, -4 }, { 237, 10, -4 }, { -10104, 10, -4 }, { 14332, 10, -4 }, { 7381, 10, -4 }, { -18529, 10, -4 }, { -204, 10, -3 }, { 29875, 10, -4 }, { -3374, 10, -4 }, { -16335, 10, -4 }, { -3061, 10, -4 }, { -6142, 10, -4 }, { 17336, 10, -4 }, { -28826, 10, -4 }, { 31965, 10, -4 }, { 30989, 10, -4 }, { 37256, 10, -4 }, { -1592, 10, -4 }, { -24745, 10, -4 }, { 4244, 10, -4 }, { -193, 10, -4 }, { -1292, 10, -3 }, { -15654, 10, -4 }, { -6607, 10, -4 }, { 1986, 10, -4 }, { -24053, 10, -4 } }, z { { -3869, 10, -4 }, { -2555, 10, -4 }, { -16998, 10, -4 }, { -192, 10, -4 }, { 5967, 10, -4 }, { 374, 10, -4 }, { -916, 10, -4 }, { -3399, 10, -4 }, { -2823, 10, -4 }, { -2016, 10, -4 }, { 2196, 10, -4 }, { -349, 10, -4 }, { -5424, 10, -4 }, { 1188, 10, -4 }, { 2734, 10, -4 }, { 1463, 10, -4 }, { 19411, 10, -4 }, { 5208, 10, -4 }, { 3241, 10, -4 }, { -1307, 10, -4 }, { -6911, 10, -4 }, { 1094, 10, -3 }, { 592, 10, -4 }, { 4147, 10, -4 }, { 1875, 10, -4 }, { 25209, 10, -4 }, { 19844, 10, -4 }, { 24033, 10, -4 }, { 10129, 10, -4 }, { -5186, 10, -4 }, { 10307, 10, -4 }, { -5029, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342E86B00000002" }, { 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 { 589843, 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 { 25395, 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 { "10618630 7 18335704910064468284", "10967382 1 18339074999351003948", "11132069 177 18130213896378791814", "11471102 20 18410288137924426573", "11471102 22 18335714865814484945", "12032990 46 18337674118384246598", "12236239 1 17704070724968080031", "12251169 10 18343025518601401459", "12553582 1 18412822499763554574", "13140716 1 18122901203572191008", "13172582 1 18343023310782437470", "13221675 6 18411417323850665086", "14787075 74 17895765126493376250", "14790565 3 18339095885688170540", "15196674 1 18338515240468521764", "15209294 21 17632580422515163904", "15309172 13 18343301452848981535", "15375462 478 18060427906470030977", "15653759 3 17675924304700750859", "16945 1 18411132580372161220", "17844478 74 18187650180289625102", "1813 80 18129117657658267326", "193761 8 17834388300161002118", "200 152 18201429286390706015", "20028762 73 18129384972334876095", "20510252 161 18200307715626418000", "20645477 70 18262506121841422645", "21029758 27 18334019384746534828", "21041028 32 18341057323910281561", "21061003 4 18335147474954543609", "21267235 1 18410862027824611166", "22112679 90 17345750918919908445", "23184049 59 18343023297871213763", "2334 1 17690273137844355028", "23402539 116 18271792494070844894", "23463225 33 18410572847438785452", "23493267 7 17385992928221130485", "23559900 14 17022621996151964930", "2748010 2 18267858377026237636", "3286 77 18261961838069129059", "5104073 3 18195518204653352090", "7364860 26 18268708475719235936", "77492 1 17704074044724416805", "81228 2 17904762181051285512", "8809292 202 17902234416698246490" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34286, 10, -2 }, { 676, 10, -2 }, { 24, 10, -1 }, { 102, 10, -2 }, { 181, 10, -2 }, { 134, 10, -2 }, { -18, 10, -2 }, { -231, 10, -2 }, { -128, 10, -2 }, { -134, 10, -2 }, { 11, 10, -2 }, { 107, 10, -2 }, { -13, 10, -2 }, { 17, 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 { 734154, 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 { 1905, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 1 } } } } }, 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 { "23", "1 -0.53", "10 0.62", "11 -0.15", "12 -0.15", "13 0.62", "14 0.3", "15 -0.15", "16 -0.15", "17 0.3", "18 0.3", "19 0.15", "2 -0.57", "20 0.15", "24 0.15", "25 0.15", "3 -0.57", "32 0.45", "4 -0.48", "5 -0.66", "6 0.12", "7 0.03", "8 0.03", "9 0.05" } }, { 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 { 2, 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 { "5", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "6 4 6 7 8 9 10 rings", "6 6 7 11 12 15 16 rings" } } }, count { heavy-atom 18, 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 4 } } }