PC-Compound ::= { id { id cid 205799 }, 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 }, element { o, o, n, n, 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, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 8, 13, 10, 14, 4, 7, 22, 26, 27, 6, 7, 15, 16, 8, 9, 17, 18, 10, 11, 19, 12, 12, 20, 21, 23, 24, 25, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -3437, 10, -4 }, { -2861, 10, -3 }, { 39633, 10, -4 }, { 48632, 10, -4 }, { 16663, 10, -4 }, { 3007, 10, -4 }, { 26763, 10, -4 }, { -6512, 10, -4 }, { -181, 10, -4 }, { -19221, 10, -4 }, { -12888, 10, -4 }, { -22409, 10, -4 }, { -4322, 10, -4 }, { -3712, 10, -3 }, { 20383, 10, -4 }, { 16081, 10, -4 }, { 27669, 10, -4 }, { 22895, 10, -4 }, { 7145, 10, -4 }, { -1537, 10, -3 }, { -32285, 10, -4 }, { 38772, 10, -4 }, { -13938, 10, -4 }, { -2881, 10, -4 }, { 3585, 10, -4 }, { 45783, 10, -4 }, { 57883, 10, -4 }, { -31249, 10, -4 }, { -43043, 10, -4 }, { -43929, 10, -4 } }, y { { -15612, 10, -4 }, { -8969, 10, -4 }, { -2448, 10, -4 }, { -5413, 10, -4 }, { 4068, 10, -4 }, { 7407, 10, -4 }, { 1042, 10, -4 }, { -2597, 10, -4 }, { 20708, 10, -4 }, { 702, 10, -4 }, { 24006, 10, -4 }, { 14004, 10, -4 }, { -2482, 10, -3 }, { -12077, 10, -4 }, { 12409, 10, -4 }, { -4417, 10, -4 }, { 9861, 10, -4 }, { -7141, 10, -4 }, { 286, 10, -2 }, { 3436, 10, -3 }, { 16647, 10, -4 }, { -10639, 10, -4 }, { -30019, 10, -4 }, { -19951, 10, -4 }, { -32274, 10, -4 }, { -14108, 10, -4 }, { -7193, 10, -4 }, { -15591, 10, -4 }, { -3325, 10, -4 }, { -20059, 10, -4 } }, z { { -4758, 10, -4 }, { 4586, 10, -4 }, { -3514, 10, -4 }, { 7215, 10, -4 }, { -9099, 10, -4 }, { -4067, 10, -4 }, { 2048, 10, -4 }, { -2092, 10, -4 }, { -1331, 10, -4 }, { 2619, 10, -4 }, { 3379, 10, -4 }, { 5354, 10, -4 }, { 6089, 10, -4 }, { -6429, 10, -4 }, { -15214, 10, -4 }, { -16048, 10, -4 }, { 8529, 10, -4 }, { 827, 10, -3 }, { -2801, 10, -4 }, { 5517, 10, -4 }, { 9034, 10, -4 }, { -9519, 10, -4 }, { 5821, 10, -4 }, { 15799, 10, -4 }, { 4822, 10, -4 }, { 11715, 10, -4 }, { 3324, 10, -4 }, { -14973, 10, -4 }, { -9281, 10, -4 }, { -3348, 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 "000323E700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 497805, 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 { 26685, 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 18271534099836873961", "11680986 33 17979354492808831209", "13024252 1 14201403754820880877", "13690532 89 18335418019076254495", "14614273 12 18188773817070846205", "16945 1 18269854140896341175", "193761 8 17977952276423651871", "20510252 161 18272091569723353264", "20871998 184 18202004313211921660", "21650355 55 18410570682675515792", "23388829 49 18409166593325522519", "23402539 116 18272080617403650767", "23559900 14 18413105087443100556", "2748010 2 17471877809013472821", "3009799 131 18266718308048588061", "3286 77 16845005826896420995", "43471831 8 18263082124069159330", "53655031 270 18408324367471380683", "53812654 25 18129665342960418821", "5706482 22 18339640019072382640" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26641, 10, -2 }, { 603, 10, -2 }, { 236, 10, -2 }, { 83, 10, -2 }, { 679, 10, -2 }, { 13, 10, -2 }, { -3, 10, -2 }, { -206, 10, -2 }, { 49, 10, -2 }, { -145, 10, -2 }, { 35, 10, -2 }, { 4, 10, -2 }, { -6, 10, -2 }, { -48, 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 { 538132, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1572, 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, 13, 38, 43, 44, 52, 54, 27, 55, 46, 16, 20, 25, 34, 5, 39, 28, 45, 53, 47, 35, 50, 11, 36, 18, 9, 33, 30, 42, 41, 32, 19, 14, 24, 12, 48, 49, 7, 31, 51, 8, 6, 37, 29, 10, 26, 22, 4, 2, 3, 40, 23, 21, 17, 15 } } } } }, 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 0.08", "11 -0.15", "12 -0.15", "13 0.28", "14 0.28", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "22 0.36", "26 0.36", "27 0.36", "3 -0.63", "4 -0.72", "5 0.14", "6 -0.14", "7 0.27", "8 0.08", "9 -0.15" } }, { 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 14, 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 } }