PC-Compound ::= { id { id cid 4810385 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 15 }, aid2 { 7, 9, 14, 6, 6, 14, 15, 22, 8, 8, 10, 11, 14, 16, 17, 12, 18, 13, 19, 13, 20, 21, 23, 24, 25 }, order { single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 418, 10, -3 }, { 27914, 10, -4 }, { -19592, 10, -4 }, { -203, 10, -4 }, { 3749, 10, -3 }, { -11956, 10, -4 }, { -8726, 10, -4 }, { -16785, 10, -4 }, { 14494, 10, -4 }, { -13517, 10, -4 }, { -29848, 10, -4 }, { -2658, 10, -3 }, { -34745, 10, -4 }, { 27177, 10, -4 }, { 50696, 10, -4 }, { 16565, 10, -4 }, { 11703, 10, -4 }, { -7298, 10, -4 }, { -36517, 10, -4 }, { -30401, 10, -4 }, { -44918, 10, -4 }, { 35874, 10, -4 }, { 53809, 10, -4 }, { 50782, 10, -4 }, { 57523, 10, -4 } }, y { { -3573, 10, -4 }, { 909, 10, -3 }, { 27337, 10, -4 }, { 2032, 10, -3 }, { -7792, 10, -4 }, { 1813, 10, -3 }, { -5806, 10, -4 }, { 4754, 10, -4 }, { -9927, 10, -4 }, { -18848, 10, -4 }, { 2234, 10, -4 }, { -21367, 10, -4 }, { -10828, 10, -4 }, { -1674, 10, -4 }, { -205, 10, -3 }, { -19707, 10, -4 }, { -11299, 10, -4 }, { -2714, 10, -3 }, { 10173, 10, -4 }, { -31533, 10, -4 }, { -12794, 10, -4 }, { -16829, 10, -4 }, { -2766, 10, -4 }, { 8394, 10, -4 }, { -7884, 10, -4 } }, z { { -7905, 10, -4 }, { -6921, 10, -4 }, { 4061, 10, -4 }, { -3471, 10, -4 }, { 59, 10, -2 }, { 307, 10, -4 }, { -3724, 10, -4 }, { 338, 10, -4 }, { -655, 10, -4 }, { -366, 10, -3 }, { 453, 10, -3 }, { 532, 10, -4 }, { 4627, 10, -4 }, { -1054, 10, -4 }, { 7093, 10, -4 }, { -5145, 10, -4 }, { 9874, 10, -4 }, { -6907, 10, -4 }, { 7794, 10, -4 }, { 589, 10, -4 }, { 7886, 10, -4 }, { 10249, 10, -4 }, { 17542, 10, -4 }, { 3887, 10, -4 }, { 866, 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 "0049669100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 453017, 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 { 35634, 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 { "11132069 177 18272657843728169251", "11357001 24 18408885109716646881", "12251169 10 18409166602094876622", "13140716 1 18268434710050183115", "13214271 11 18343861130216470167", "13296909 8 18409162186678449532", "13897977 58 18411422838767982196", "14420673 8 17833547900043495058", "15375462 189 18114465664317062515", "15375462 478 18409447003218948302", "16945 1 18340501001444351615", "200 152 18188197788572905623", "20510252 161 18201158741451688105", "20871998 184 18272934912205643143", "21339142 126 18343577456174435879", "21650355 55 18339358673129683939", "22445834 79 18041556932352048626", "2297311 6 18342471347972596542", "2306618 200 17968082101979596415", "23402539 116 18271796943641308239", "23463225 33 18337396057489610133", "23557571 272 18202292377153741348", "23559900 14 18270688545947768974", "26918003 58 17749387100200293850", "2748010 2 17906754513537561791", "7097593 13 18116427034389967474", "81228 2 18338535048831239203", "90316 7 18408605842247936577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27525, 10, -2 }, { 722, 10, -2 }, { 227, 10, -2 }, { 76, 10, -2 }, { 925, 10, -2 }, { 12, 10, -1 }, { 1, 10, -2 }, { -187, 10, -2 }, { 207, 10, -2 }, { -199, 10, -2 }, { 2, 10, -2 }, { 18, 10, -2 }, { -4, 10, -2 }, { -35, 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 { 568836, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1578, 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 "2012.02.08" }, value ivec { 1, 17, 36, 30, 37, 14, 40, 12, 31, 34, 24, 27, 38, 28, 19, 3, 39, 4, 20, 9, 5, 6, 32, 22, 13, 29, 23, 2, 21, 26, 8, 33, 35, 7, 16, 25, 15, 10, 11, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "20", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.57", "15 0.3", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.37", "3 -0.52", "4 -0.52", "5 -0.73", "6 0.91", "7 0.08", "8 0.13", "9 0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "6 7 8 10 11 12 13 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 2 } }