PC-Compounds ::= { { id { id cid 447352 }, 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, 31, 32, 33, 34, 35, 36 }, element { o, o, o, o, o, n, n, c, c, c, 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 }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20 }, aid2 { 14, 36, 6, 6, 7, 7, 18, 19, 9, 10, 21, 22, 12, 23, 24, 17, 25, 26, 12, 13, 16, 27, 14, 15, 18, 19, 28, 29, 30, 31, 32, 33, 34, 20, 20, 35 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 11, ltop 13, lbottom 16, right 12, rtop 9, rbottom 27, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 12538, 10, -4 }, { 41738, 10, -4 }, { 34546, 10, -4 }, { -5531, 10, -4 }, { 1439, 10, -3 }, { 32953, 10, -4 }, { 5219, 10, -4 }, { -35543, 10, -4 }, { -22525, 10, -4 }, { -36966, 10, -4 }, { -11823, 10, -4 }, { -21357, 10, -4 }, { -961, 10, -4 }, { 10716, 10, -4 }, { -299, 10, -3 }, { -11224, 10, -4 }, { -49943, 10, -4 }, { 20766, 10, -4 }, { 706, 10, -3 }, { 18938, 10, -4 }, { -44096, 10, -4 }, { -35898, 10, -4 }, { -14088, 10, -4 }, { -22249, 10, -4 }, { -36834, 10, -4 }, { -28533, 10, -4 }, { -29145, 10, -4 }, { -12305, 10, -4 }, { -1875, 10, -4 }, { -19488, 10, -4 }, { -11863, 10, -4 }, { -5075, 10, -3 }, { -5036, 10, -3 }, { -58614, 10, -4 }, { 26757, 10, -4 }, { 4817, 10, -4 } }, y { { -25173, 10, -4 }, { -25, 10, -3 }, { -20695, 10, -4 }, { 34606, 10, -4 }, { 37562, 10, -4 }, { -827, 10, -3 }, { 30061, 10, -4 }, { -8595, 10, -4 }, { -15908, 10, -4 }, { 4821, 10, -4 }, { -15072, 10, -4 }, { -19225, 10, -4 }, { -6211, 10, -4 }, { -11644, 10, -4 }, { 7444, 10, -4 }, { -18866, 10, -4 }, { 11798, 10, -4 }, { -3096, 10, -4 }, { 15991, 10, -4 }, { 10722, 10, -4 }, { -15006, 10, -4 }, { -6959, 10, -4 }, { -9987, 10, -4 }, { -25336, 10, -4 }, { 3405, 10, -4 }, { 11327, 10, -4 }, { -25789, 10, -4 }, { 11331, 10, -4 }, { -24093, 10, -4 }, { -255, 10, -2 }, { -9956, 10, -4 }, { 21381, 10, -4 }, { 13757, 10, -4 }, { 5698, 10, -4 }, { 17413, 10, -4 }, { -29914, 10, -4 } }, z { { -1623, 10, -4 }, { 11537, 10, -4 }, { 805, 10, -3 }, { -8401, 10, -4 }, { 335, 10, -4 }, { 7578, 10, -4 }, { -3795, 10, -4 }, { 14615, 10, -4 }, { 11199, 10, -4 }, { 7388, 10, -4 }, { -1201, 10, -3 }, { -3429, 10, -4 }, { -7125, 10, -4 }, { -2145, 10, -4 }, { -776, 10, -3 }, { -26556, 10, -4 }, { 1116, 10, -3 }, { 2381, 10, -4 }, { -3234, 10, -4 }, { 1836, 10, -4 }, { 12123, 10, -4 }, { 25457, 10, -4 }, { 14877, 10, -4 }, { 16802, 10, -4 }, { -3472, 10, -4 }, { 9968, 10, -4 }, { -7285, 10, -4 }, { -11804, 10, -4 }, { -28831, 10, -4 }, { -29319, 10, -4 }, { -32892, 10, -4 }, { 5933, 10, -4 }, { 21923, 10, -4 }, { 8433, 10, -4 }, { 5355, 10, -4 }, { -5081, 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 "0006D37800000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 584175, 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 { 55985, 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 { "10064457 181 16516267213611285723", "11578080 2 17198501044541564233", "11640471 11 17771076182786705555", "12403259 327 17968673665559382483", "12553582 1 18336536205696561106", "12633257 1 18261407632822123185", "13132413 78 18341053024758476048", "13140716 1 18339355370183749872", "14790565 3 18046639077096943844", "15238133 3 18187661166958457997", "1601671 61 18270138854056963908", "16945 1 18411139117043399567", "17093844 170 17688879631574419561", "17859628 37 18339373993573181069", "17980427 23 18202563982448469511", "192875 21 18341896269232134313", "19784866 170 18410859828426744394", "20739085 24 18334297617049511936", "21041028 32 18334010592863992688", "21061003 4 18114453556656704582", "21524375 3 17479480261835638465", "21665062 11 18266198174724276297", "22149856 69 16986347987916261659", "23184049 59 18272653398700736015", "23419403 2 16697537983196849822", "23598291 2 18056194923846758494", "2748010 2 17694493754934971126", "3286 77 17823422776176646635", "352729 6 17691390928969136804", "4175511 71 18409739477322034654", "5939293 188 18340223924614709945", "69474 34 18409444782436175536", "6992083 37 18201428216332199087", "7097593 13 18263087772082697627", "7615 1 17842833601549980823", "81228 2 17975662071128632292", "8509985 295 18114760230860246681" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37228, 10, -2 }, { 638, 10, -2 }, { 357, 10, -2 }, { 155, 10, -2 }, { 347, 10, -2 }, { 329, 10, -2 }, { 69, 10, -2 }, { 7, 10, -2 }, { -457, 10, -2 }, { -99, 10, -2 }, { 1, 10, 0 }, { 7, 10, -1 }, { -85, 10, -2 }, { -97, 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 { 770236, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2143, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 5, 10, 3, 9, 1, 6, 2, 7, 8 } } } } }, 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 -0.53", "11 -0.17", "12 -0.29", "13 0.03", "14 0.08", "15 -0.15", "16 0.14", "18 0.13", "19 0.13", "2 -0.52", "20 -0.15", "27 0.15", "28 0.15", "3 -0.52", "35 0.15", "36 0.45", "4 -0.52", "5 -0.52", "6 0.91", "7 0.91", "9 0.14" } }, { 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 { 6, 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 { "11", "1 1 donor", "1 16 hydrophobe", "1 17 hydrophobe", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "4 8 9 10 12 hydrophobe", "6 13 14 15 18 19 20 rings" } } }, count { heavy-atom 20, 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 6 } } }