PC-Compounds ::= { { id { id cid 61614560 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value -1 }, { aid 5, value 1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16 }, aid2 { 5, 5, 6, 6, 9, 15, 10, 11, 13, 9, 12, 14, 10, 17, 12, 18, 19, 15, 20, 21, 22, 23, 16, 24, 25, 26 }, order { single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 20, right 15, rtop 6, rbottom 16, 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 }, conformers { { x { { -29797, 10, -4 }, { -32654, 10, -4 }, { 44925, 10, -4 }, { 43952, 10, -4 }, { -27623, 10, -4 }, { 39065, 10, -4 }, { 3013, 10, -4 }, { -24393, 10, -4 }, { -19165, 10, -4 }, { -5463, 10, -4 }, { -2215, 10, -4 }, { -15918, 10, -4 }, { 17303, 10, -4 }, { -39023, 10, -4 }, { 25361, 10, -4 }, { 22632, 10, -4 }, { -1454, 10, -4 }, { 4264, 10, -4 }, { -19817, 10, -4 }, { 213, 10, -2 }, { -44748, 10, -4 }, { -42415, 10, -4 }, { -4141, 10, -3 }, { 23425, 10, -4 }, { 12618, 10, -4 }, { 29701, 10, -4 } }, y { { 20029, 10, -4 }, { 17081, 10, -4 }, { -8636, 10, -4 }, { 13098, 10, -4 }, { 13691, 10, -4 }, { 2241, 10, -4 }, { -718, 10, -3 }, { -10438, 10, -4 }, { 2263, 10, -4 }, { 3892, 10, -4 }, { -19881, 10, -4 }, { -21511, 10, -4 }, { -5488, 10, -4 }, { -1253, 10, -3 }, { 2265, 10, -4 }, { 11103, 10, -4 }, { 13821, 10, -4 }, { -28608, 10, -4 }, { -31479, 10, -4 }, { -11386, 10, -4 }, { -9336, 10, -4 }, { -6944, 10, -4 }, { -23078, 10, -4 }, { 21659, 10, -4 }, { 9507, 10, -4 }, { 9147, 10, -4 } }, z { { -9119, 10, -4 }, { 12447, 10, -4 }, { 122, 10, -3 }, { 4644, 10, -4 }, { 1476, 10, -4 }, { 134, 10, -3 }, { 2684, 10, -4 }, { -1394, 10, -4 }, { 1035, 10, -4 }, { 3076, 10, -4 }, { 254, 10, -4 }, { -1784, 10, -4 }, { 4802, 10, -4 }, { -3623, 10, -4 }, { -2711, 10, -4 }, { -14348, 10, -4 }, { 5048, 10, -4 }, { -89, 10, -4 }, { -3666, 10, -4 }, { 1304, 10, -3 }, { 5148, 10, -4 }, { -12409, 10, -4 }, { -5376, 10, -4 }, { -11541, 10, -4 }, { -18456, 10, -4 }, { -2249, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03AC29E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 536415, 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 { 35683, 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 { "10608611 8 18342736355881046944", "11132069 177 18333730199902679132", "11206711 2 18341885316864796543", "12162725 195 18260552263771910830", "12173636 292 18342459201578288517", "14004511 7 18333450932865978706", "14123255 52 18197501718855298817", "14144814 61 18260263062317976058", "14614273 12 18335136467201375031", "14897335 6 18338795611401383927", "15042514 8 18194686092841504299", "15442244 35 18335136475859946026", "15775835 57 18336548230945483633", "16945 1 18341335612353470299", "1741750 31 18271811181172622505", "17802600 8 18337104669728588069", "18186145 218 18271533000657458164", "18522853 276 18336826501897573436", "20300324 65 18201152243546042087", "20510252 161 18272371992327373547", "20645477 56 18413395336325593744", "20645477 70 16916801669170388718", "20671657 1 17980772532286435151", "21501502 16 18340763720331035731", "21524375 3 18408606937659678379", "23402539 116 18342167925565511815", "23557571 272 17988654033550368548", "23559900 14 18131350774965835154", "2748010 2 18268158560959903183", "305870 269 18187926110363791122", "3268164 11 18201431519335765871", "4214541 1 18412543215304560778", "474 4 17314793116984027196", "5104073 3 18410290307473879002", "559249 180 18337947879937804066", "6333449 129 18342455937244653953", "69090 78 18272649094943350862", "9709674 26 18343308080458552518" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29583, 10, -2 }, { 768, 10, -2 }, { 207, 10, -2 }, { 9, 10, -1 }, { 576, 10, -2 }, { 6, 10, -2 }, { -12, 10, -2 }, { 161, 10, -2 }, { 19, 10, -2 }, { -173, 10, -2 }, { -1, 10, -1 }, { -1, 10, -2 }, { 35, 10, -2 }, { -52, 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 { 618872, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1686, 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, 6, 4, 8, 3, 5, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.52", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.18", "14 0.14", "15 0.07", "16 0.14", "17 0.15", "18 0.15", "19 0.15", "2 -0.52", "20 0.15", "3 -0.52", "4 -0.52", "5 0.91", "6 0.84", "7 0.03", "8 -0.14", "9 0.13" } }, { 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 { "7", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 16, 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 } } }