PC-Compounds ::= { { id { id cid 10708 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12 }, aid2 { 13, 19, 14, 20, 15, 21, 13, 14, 15, 8, 10, 13, 11, 14, 10, 12, 15, 16, 12, 17, 18 }, order { single, single, single, single, single, single, double, double, double, double, single, single, single, single, double, 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 }, conformers { { x { { 18313, 10, -4 }, { 25863, 10, -4 }, { -39919, 10, -4 }, { 19518, 10, -4 }, { 32474, 10, -4 }, { -36825, 10, -4 }, { 5194, 10, -4 }, { 9326, 10, -4 }, { -17881, 10, -4 }, { -8409, 10, -4 }, { -145, 10, -4 }, { -13748, 10, -4 }, { 14842, 10, -4 }, { 2346, 10, -3 }, { -32064, 10, -4 }, { -11552, 10, -4 }, { 2749, 10, -4 }, { -20784, 10, -4 }, { 24806, 10, -4 }, { 35397, 10, -4 }, { -49462, 10, -4 } }, y { { -20164, 10, -4 }, { 23096, 10, -4 }, { 9276, 10, -4 }, { -22385, 10, -4 }, { 4176, 10, -4 }, { -13229, 10, -4 }, { -5786, 10, -4 }, { 7528, 10, -4 }, { 1372, 10, -4 }, { -8864, 10, -4 }, { 17765, 10, -4 }, { 14686, 10, -4 }, { -16703, 10, -4 }, { 11068, 10, -4 }, { -1836, 10, -4 }, { -19273, 10, -4 }, { 2823, 10, -3 }, { 2296, 10, -3 }, { -27517, 10, -4 }, { 25403, 10, -4 }, { 7004, 10, -4 } }, z { { -12941, 10, -4 }, { -5148, 10, -4 }, { 418, 10, -4 }, { 9648, 10, -4 }, { 5574, 10, -4 }, { -353, 10, -4 }, { 73, 10, -4 }, { 542, 10, -4 }, { 214, 10, -4 }, { -9, 10, -3 }, { 848, 10, -4 }, { 684, 10, -4 }, { -253, 10, -4 }, { 731, 10, -4 }, { 54, 10, -4 }, { -453, 10, -4 }, { 1355, 10, -4 }, { 965, 10, -4 }, { -13073, 10, -4 }, { -4981, 10, -4 }, { 311, 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 "000029D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 520156, 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 { 50924, 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 { "10967382 1 18338234989209324369", "10980938 120 18342459261554615767", "11132069 177 18340760545943658440", "11471102 20 18410287008548669669", "12346645 6 18343863299027047111", "12932764 1 17896324627782951639", "13140716 1 18051692449532701809", "13380535 76 18337389456125142442", "14251717 144 18411695530262324511", "14325111 11 18337672030845680273", "14576447 43 17985529282071758303", "15219456 202 18263074444836094813", "15442244 35 18195528082587703617", "15536298 74 18272370836822856478", "161256 15 18339647724349265236", "16945 1 18408326592037742512", "17990270 104 18269558234597569646", "18186145 218 18261957336911676503", "19021347 11 18337389438955543370", "193761 8 18194682562061304224", "20201158 50 18334856134385245603", "20588541 1 18337112370810535185", "20645476 183 17535480536606392636", "20645477 70 18412822465704821503", "20871998 22 18053946156338369734", "21501502 16 18339925896575480337", "21501925 9 18339067199400341675", "21524375 3 18267020755297973968", "21650355 55 17324903882046815466", "2334 1 18339360764736403073", "23463225 33 18408035230167642336", "23552423 10 18335706000859625837", "2748010 2 18194677064513500628", "528862 383 18410568483356523182", "528886 8 18267580389230681344", "53812653 166 18272082842133581921", "581208 293 18412260666074466037", "7364860 26 18272653407258866254", "81228 2 17477485304960139049", "81539 233 18334574689330868332" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27348, 10, -2 }, { 535, 10, -2 }, { 233, 10, -2 }, { 75, 10, -2 }, { 391, 10, -2 }, { 25, 10, -2 }, { -6, 10, -2 }, { -15, 10, -2 }, { 13, 10, -2 }, { -152, 10, -2 }, { -14, 10, -2 }, { -35, 10, -2 }, { 24, 10, -2 }, { -11, 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 { 58872, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 15, 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 "2010.05.05" }, value ivec { 1, 5, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.63", "14 0.63", "15 0.63", "16 0.15", "17 0.15", "18 0.15", "19 0.5", "2 -0.65", "20 0.5", "21 0.5", "3 -0.65", "4 -0.57", "5 -0.57", "6 -0.57", "7 0.09", "8 0.09", "9 0.09" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 1 4 13 anion", "3 2 5 14 anion", "3 3 6 15 anion", "6 7 8 9 10 11 12 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 } } }