PC-Compounds ::= { { id { id cid 69838522 }, 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 }, element { o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 15, 24, 15, 5, 9, 10, 5, 7, 7, 8, 11, 12, 10, 16, 15, 17, 18, 19, 13, 20, 14, 21, 14, 22, 23 }, order { single, single, double, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -47384, 10, -4 }, { -27689, 10, -4 }, { -13707, 10, -4 }, { 3469, 10, -4 }, { -6815, 10, -4 }, { 15562, 10, -4 }, { 14688, 10, -4 }, { 4749, 10, -4 }, { -28136, 10, -4 }, { -7916, 10, -4 }, { 27185, 10, -4 }, { 25378, 10, -4 }, { 37717, 10, -4 }, { 36814, 10, -4 }, { -33916, 10, -4 }, { 7342, 10, -4 }, { -3281, 10, -3 }, { -30471, 10, -4 }, { -15111, 10, -4 }, { 28163, 10, -4 }, { 24841, 10, -4 }, { 46651, 10, -4 }, { 45045, 10, -4 }, { -51452, 10, -4 } }, y { { 2365, 10, -4 }, { -1066, 10, -4 }, { -484, 10, -4 }, { 12059, 10, -4 }, { 1054, 10, -3 }, { -7668, 10, -4 }, { 6294, 10, -4 }, { -16841, 10, -4 }, { 1345, 10, -4 }, { -13089, 10, -4 }, { -13032, 10, -4 }, { 14531, 10, -4 }, { -4702, 10, -4 }, { 9055, 10, -4 }, { 692, 10, -4 }, { -27356, 10, -4 }, { -6381, 10, -4 }, { 11138, 10, -4 }, { -20718, 10, -4 }, { -23749, 10, -4 }, { 25271, 10, -4 }, { -8969, 10, -4 }, { 15511, 10, -4 }, { 1988, 10, -4 } }, z { { 5478, 10, -4 }, { 16352, 10, -4 }, { -7257, 10, -4 }, { -9798, 10, -4 }, { -2816, 10, -4 }, { -1519, 10, -4 }, { -3487, 10, -4 }, { -5605, 10, -4 }, { -7875, 10, -4 }, { -8022, 10, -4 }, { 4211, 10, -4 }, { 268, 10, -4 }, { 8024, 10, -4 }, { 6061, 10, -4 }, { 5985, 10, -4 }, { -6526, 10, -4 }, { -14084, 10, -4 }, { -12214, 10, -4 }, { -10858, 10, -4 }, { 5798, 10, -4 }, { -1338, 10, -4 }, { 12491, 10, -4 }, { 8981, 10, -4 }, { 14397, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0429A6BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 553715, 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 { 2544, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10219947 1 18409164407007710452", "10465860 228 17774453663279466611", "10498660 4 14548470050963945363", "11132069 177 18341313566391451734", "11471102 22 18333734597991134794", "12251169 10 18410290319868130514", "12382932 28 18341613758329314098", "12390115 104 17836932570474526944", "12491281 212 17846217803777141674", "13296908 3 17748819700755367932", "14252887 29 18260554389606785506", "14350558 41 15791731871482909290", "14445660 50 18271801375920528030", "14943859 89 15913326900900440166", "15309172 13 18413102857632309654", "15653759 3 17458341922915518861", "15775835 57 18060136561162666753", "16945 1 18411127031400970038", "17844478 74 17822283566054877148", "18186145 218 17988923370806959204", "20279233 1 17748825211551816939", "20361792 2 12540694859698784739", "20645477 70 18263625304108567999", "22854114 59 18412545409800746939", "231179 274 13470402262619800906", "23184049 59 18410854356347973078", "23402539 116 16128363883344927285", "23557571 272 13912592875595469884", "23559900 14 16878499021617003586", "2748010 2 17907564844933077662", "276578 36 18202568384299499918" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28201, 10, -2 }, { 711, 10, -2 }, { 149, 10, -2 }, { 106, 10, -2 }, { 385, 10, -2 }, { 24, 10, -2 }, { 19, 10, -2 }, { -111, 10, -2 }, { 282, 10, -2 }, { -94, 10, -2 }, { -22, 10, -2 }, { 52, 10, -2 }, { -1, 10, -2 }, { -23, 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 { 603037, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1545, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 11, 6, 2, 12, 3, 7, 8, 4, 10, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.65", "10 -0.05", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.66", "16 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.5", "3 -0.43", "4 -0.18", "5 -0.04", "6 0.03", "7 0.18", "8 -0.18", "9 0.43" } }, { 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 { 22, 10, -1 } }, { 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 15 anion", "6 6 7 11 12 13 14 rings", "7 3 4 5 6 7 8 10 rings" } } }, count { heavy-atom 15, 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 1 } } }