PC-Compounds ::= { { id { id cid 5841637 }, 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, n, n, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 14, 3, 11, 12, 6, 15, 8, 10, 9, 10, 8, 14, 25, 26, 9, 14, 13, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, order { double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 3, right 8, rtop 9, rbottom 4, 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 }, conformers { { x { { -1538, 10, -4 }, { -28761, 10, -4 }, { -15509, 10, -4 }, { 17196, 10, -4 }, { 22558, 10, -4 }, { -6252, 10, -4 }, { -1845, 10, -4 }, { 582, 10, -3 }, { 9599, 10, -4 }, { 26598, 10, -4 }, { -32838, 10, -4 }, { -37705, 10, -4 }, { 41156, 10, -4 }, { 152, 10, -3 }, { -15224, 10, -4 }, { -32476, 10, -4 }, { -26577, 10, -4 }, { -43091, 10, -4 }, { -37894, 10, -4 }, { -47937, 10, -4 }, { -34712, 10, -4 }, { 46063, 10, -4 }, { 42767, 10, -4 }, { 45512, 10, -4 }, { -7415, 10, -4 }, { 1053, 10, -4 } }, y { { -2393, 10, -3 }, { 7941, 10, -4 }, { 2912, 10, -4 }, { 15796, 10, -4 }, { -6457, 10, -4 }, { 1271, 10, -3 }, { -22316, 10, -4 }, { 8209, 10, -4 }, { -605, 10, -3 }, { 6809, 10, -4 }, { 16323, 10, -4 }, { -355, 10, -3 }, { 992, 10, -3 }, { -18318, 10, -4 }, { -1768, 10, -4 }, { 10975, 10, -4 }, { 25283, 10, -4 }, { 19911, 10, -4 }, { -9826, 10, -4 }, { -201, 10, -4 }, { -9818, 10, -4 }, { 4873, 10, -4 }, { 20698, 10, -4 }, { 6335, 10, -4 }, { -30652, 10, -4 }, { -17145, 10, -4 } }, z { { 9878, 10, -4 }, { 3319, 10, -4 }, { 1005, 10, -4 }, { 987, 10, -4 }, { -384, 10, -4 }, { 1345, 10, -4 }, { -13329, 10, -4 }, { 813, 10, -4 }, { -79, 10, -4 }, { 287, 10, -4 }, { -7981, 10, -4 }, { 4645, 10, -4 }, { 101, 10, -4 }, { -607, 10, -4 }, { -807, 10, -3 }, { -17552, 10, -4 }, { -8794, 10, -4 }, { -6505, 10, -4 }, { -4351, 10, -4 }, { 6689, 10, -4 }, { 13131, 10, -4 }, { 8465, 10, -4 }, { 937, 10, -4 }, { -9263, 10, -4 }, { -14889, 10, -4 }, { -21569, 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 "005922E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 409962, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30856, 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 { "1 1 18338795611258855382", "10922049 32 18412833490363481286", "12138202 97 18200319934755367868", "13380535 76 18412265060263892206", "14325111 11 18409730651169710969", "15219456 202 18261393278777798813", "15775835 57 18412826897593820189", "16945 1 17988917864653695188", "17990270 104 17766276475350521999", "18186145 218 18273221876066265584", "193761 8 17690843779746892112", "20201158 50 18263642853845735073", "20645476 183 17822591498304522094", "20645477 70 18197490732634430237", "21160774 45 18267857453814036439", "21501502 16 17980756366203638792", "21524375 3 18411419539658053427", "23402539 116 18201429286158928716", "23402655 69 18268978814120211109", "23557571 272 16805892758639703781", "23559900 14 18131073784119948456", "2748010 2 18411147930231719262", "2871803 45 18408878560514168631", "3250762 1 17268896284140407808", "366044 4 18342176682808246298", "69090 78 18200592613227729118", "7364860 26 18054789481524382095", "81228 2 17691108753532760435", "81539 233 18261952942727577175" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25236, 10, -2 }, { 586, 10, -2 }, { 224, 10, -2 }, { 82, 10, -2 }, { 99, 10, -2 }, { 124, 10, -2 }, { -13, 10, -2 }, { -315, 10, -2 }, { 15, 10, -2 }, { 29, 10, -2 }, { -22, 10, -2 }, { 28, 10, -2 }, { 3, 10, -1 }, { 35, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 51401, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1502, 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, 11, 8, 10, 5, 12, 9, 4, 3, 7, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "10 0.6", "11 0.27", "12 0.27", "13 0.06", "14 0.63", "15 0.36", "2 -0.54", "25 0.37", "26 0.37", "3 -0.31", "4 -0.66", "5 -0.66", "6 -0.5", "7 -0.8", "8 0.66", "9 0.45" } }, { 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 { 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 { "6", "1 1 acceptor", "1 5 acceptor", "1 7 donor", "3 4 5 10 cation", "3 4 6 8 cation", "5 4 5 8 9 10 rings" } } }, count { heavy-atom 14, 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 9 } } }