PC-Compounds ::= { { id { id cid 17019835 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 11, 13, 6, 10, 11, 11, 13, 30, 7, 8, 9, 21, 22, 23, 24, 25, 26, 27, 28, 29, 12, 13, 14, 15, 31, 16, 17, 18, 32, 19, 33, 20, 34, 20, 35, 36 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 12, ltop 10, lbottom 13, right 14, rtop 31, rbottom 15, 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 }, conformers { { x { { 13703, 10, -4 }, { 30877, 10, -4 }, { -1464, 10, -3 }, { 22734, 10, -4 }, { 8264, 10, -4 }, { 36228, 10, -4 }, { 38073, 10, -4 }, { 46377, 10, -4 }, { 3823, 10, -3 }, { 12189, 10, -4 }, { 21395, 10, -4 }, { -1351, 10, -4 }, { -3511, 10, -4 }, { -12094, 10, -4 }, { -26114, 10, -4 }, { -32851, 10, -4 }, { -32676, 10, -4 }, { -46149, 10, -4 }, { -45974, 10, -4 }, { -52711, 10, -4 }, { 32491, 10, -4 }, { 35146, 10, -4 }, { 48609, 10, -4 }, { 4683, 10, -3 }, { 46462, 10, -4 }, { 56405, 10, -4 }, { 35295, 10, -4 }, { 32769, 10, -4 }, { 48804, 10, -4 }, { 722, 10, -3 }, { -11011, 10, -4 }, { -2787, 10, -3 }, { -2756, 10, -3 }, { -51395, 10, -4 }, { -51085, 10, -4 }, { -63064, 10, -4 } }, y { { -21237, 10, -4 }, { 2221, 10, -3 }, { 16937, 10, -4 }, { 272, 10, -4 }, { 19041, 10, -4 }, { -5291, 10, -4 }, { -13955, 10, -4 }, { 6188, 10, -4 }, { -13884, 10, -4 }, { -9031, 10, -4 }, { 14317, 10, -4 }, { -2883, 10, -4 }, { 11762, 10, -4 }, { -10908, 10, -4 }, { -6467, 10, -4 }, { -4603, 10, -4 }, { -4119, 10, -4 }, { -394, 10, -4 }, { 92, 10, -4 }, { 1954, 10, -4 }, { -23347, 10, -4 }, { -8479, 10, -4 }, { -16772, 10, -4 }, { 11946, 10, -4 }, { 12118, 10, -4 }, { 161, 10, -3 }, { -841, 10, -3 }, { -23346, 10, -4 }, { -16576, 10, -4 }, { 29151, 10, -4 }, { -21732, 10, -4 }, { -6393, 10, -4 }, { -5529, 10, -4 }, { 1058, 10, -4 }, { 1921, 10, -4 }, { 5233, 10, -4 } }, z { { 188, 10, -4 }, { 329, 10, -4 }, { 11, 10, -4 }, { -57, 10, -4 }, { 127, 10, -4 }, { -125, 10, -4 }, { -12638, 10, -4 }, { -221, 10, -4 }, { 12411, 10, -4 }, { 44, 10, -4 }, { 129, 10, -4 }, { 18, 10, -4 }, { 44, 10, -4 }, { -15, 10, -4 }, { -29, 10, -4 }, { 12042, 10, -4 }, { -12113, 10, -4 }, { 1203, 10, -3 }, { -12123, 10, -4 }, { -52, 10, -4 }, { -12539, 10, -4 }, { -21677, 10, -4 }, { -13818, 10, -4 }, { 9113, 10, -4 }, { -9458, 10, -4 }, { -449, 10, -4 }, { 21449, 10, -4 }, { 12373, 10, -4 }, { 13542, 10, -4 }, { 211, 10, -4 }, { -2, 10, -3 }, { 21541, 10, -4 }, { -21602, 10, -4 }, { 21428, 10, -4 }, { -21531, 10, -4 }, { -61, 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 "0103B3BB00000001" }, { 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 { 881658, 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 { 35522, 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 { "10906281 52 18339655546133739448", "11471102 20 18410572902824986876", "11796584 16 16733257963340419690", "12236239 1 17703792514198156163", "12553582 1 18411139104206126034", "12670546 56 16415197836806155251", "13140716 1 18338515369122790930", "13533116 47 15984830285491574503", "13675066 3 17968097568394199169", "13760787 5 18410573998068014711", "13862211 1 18410851032370827178", "14178342 30 18053375497171483416", "14386348 63 17967254208579046475", "15196674 1 18338797934809769063", "15375358 24 18260265256982941331", "15536298 74 18343865541031766912", "15653759 3 17385443245769644779", "15788980 27 18333446543288186911", "15848700 24 18271806804843599422", "15848702 151 17846225418717312527", "16945 1 18410575067631208098", "17349148 13 18131633396055144531", "17357779 13 18335413539525617997", "18186145 218 18261111897915809263", "200 152 18202559575532578837", "20612939 158 18411138068992413933", "20645477 70 18411417332081845254", "21033648 29 17968362520800956189", "21267235 1 18411709754977802350", "21452121 103 18270953648393096248", "23175994 123 18259990370876498389", "23184049 59 18412829100785572367", "23402539 116 18060134328159454997", "23557571 272 13830143779836115747", "23559900 14 17313103034225400210", "26918003 58 17967812747379612795", "2748010 2 18120944059858134650", "2871803 45 18335421231790646798", "29717793 49 17775564230775464277", "34797466 226 15338838736987349001", "34934 24 18339635763303130630", "4072396 5 18263627529249663362", "474 4 18340769346283993234", "5104073 3 18339360876547971979", "5374978 207 18335696131341258610", "542803 24 17703792518034220147", "633830 44 18341900696699701775", "7495541 125 17313111881472686987", "9971528 1 17988925548598029622", "9981440 41 16978968309538688969" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38402, 10, -2 }, { 1045, 10, -2 }, { 179, 10, -2 }, { 107, 10, -2 }, { 46, 10, -1 }, { 51, 10, -2 }, { 1, 10, -2 }, { -81, 10, -2 }, { 3, 10, -2 }, { -183, 10, -2 }, { -1, 10, -2 }, { 58, 10, -2 }, { -3, 10, -1 }, { 4, 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 { 827711, 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 { 2088, 10, -1 } } } } }, 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 } } } } }, 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 { "24", "1 -0.57", "10 0.62", "11 0.69", "12 0.03", "13 0.62", "14 -0.18", "15 0.03", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.42", "5 -0.49", "6 0.3" } }, { 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 { 24, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "4 6 7 8 9 hydrophobe", "6 15 16 17 18 19 20 rings", "6 4 5 10 11 12 13 rings" } } }, count { heavy-atom 20, 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 3 } } }