PC-Compounds ::= { { id { id cid 6212449 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 10, 12, 25, 29, 8, 10, 31, 7, 9, 7, 11, 12, 10, 9, 15, 16, 13, 30, 14, 17, 18, 21, 22, 19, 32, 20, 33, 23, 34, 24, 35, 20, 36, 37, 26, 38, 27, 39, 25, 40, 25, 41, 28, 42, 28, 43, 44, 45, 46, 47 }, order { double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 7, lbottom 12, right 11, rtop 13, rbottom 30, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 2745, 10, -4 }, { 19807, 10, -4 }, { -57637, 10, -4 }, { 178, 10, -3 }, { 422, 10, -3 }, { 5209, 10, -4 }, { 409, 10, -3 }, { 1914, 10, -4 }, { 3135, 10, -4 }, { 2811, 10, -4 }, { -6418, 10, -4 }, { 18661, 10, -4 }, { -19853, 10, -4 }, { 30731, 10, -4 }, { 836, 10, -4 }, { 3267, 10, -4 }, { -25479, 10, -4 }, { -26685, 10, -4 }, { 981, 10, -4 }, { 2195, 10, -4 }, { 36268, 10, -4 }, { 36121, 10, -4 }, { -38227, 10, -4 }, { -39432, 10, -4 }, { -45203, 10, -4 }, { 47635, 10, -4 }, { 47489, 10, -4 }, { 53247, 10, -4 }, { -64211, 10, -4 }, { -6383, 10, -4 }, { 89, 10, -3 }, { -114, 10, -4 }, { 4207, 10, -4 }, { -20146, 10, -4 }, { -22317, 10, -4 }, { 148, 10, -4 }, { 2307, 10, -4 }, { 31946, 10, -4 }, { 31694, 10, -4 }, { -42668, 10, -4 }, { -44291, 10, -4 }, { 52114, 10, -4 }, { 51857, 10, -4 }, { 62095, 10, -4 }, { -58767, 10, -4 }, { -73971, 10, -4 }, { -66105, 10, -4 } }, y { { -7475, 10, -4 }, { -35089, 10, -4 }, { -69, 10, -3 }, { 14745, 10, -4 }, { 6192, 10, -4 }, { -16973, 10, -4 }, { -2594, 10, -4 }, { 24224, 10, -4 }, { 19812, 10, -4 }, { 124, 10, -3 }, { -23366, 10, -4 }, { -23207, 10, -4 }, { -1742, 10, -3 }, { -14827, 10, -4 }, { 37818, 10, -4 }, { 2929, 10, -3 }, { -12234, 10, -4 }, { -17091, 10, -4 }, { 47162, 10, -4 }, { 42907, 10, -4 }, { -8501, 10, -4 }, { -13571, 10, -4 }, { -6593, 10, -4 }, { -11448, 10, -4 }, { -6198, 10, -4 }, { -613, 10, -4 }, { -5683, 10, -4 }, { 796, 10, -4 }, { -612, 10, -4 }, { -33944, 10, -4 }, { 17971, 10, -4 }, { 41209, 10, -4 }, { 26122, 10, -4 }, { -12476, 10, -4 }, { -21186, 10, -4 }, { 57756, 10, -4 }, { 50193, 10, -4 }, { -9555, 10, -4 }, { -18596, 10, -4 }, { -2516, 10, -4 }, { -11476, 10, -4 }, { 4437, 10, -4 }, { -4583, 10, -4 }, { 6942, 10, -4 }, { 5448, 10, -4 }, { 4134, 10, -4 }, { -10778, 10, -4 } }, z { { -23786, 10, -4 }, { 6547, 10, -4 }, { 2502, 10, -4 }, { -17684, 10, -4 }, { 8933, 10, -4 }, { 2467, 10, -4 }, { -611, 10, -4 }, { -7409, 10, -4 }, { 5777, 10, -4 }, { -15209, 10, -4 }, { 4533, 10, -4 }, { 3718, 10, -4 }, { 4007, 10, -4 }, { 1842, 10, -4 }, { -10411, 10, -4 }, { 1606, 10, -3 }, { 15575, 10, -4 }, { -8061, 10, -4 }, { -72, 10, -4 }, { 1315, 10, -3 }, { 12806, 10, -4 }, { -10816, 10, -4 }, { 15066, 10, -4 }, { -8571, 10, -4 }, { 2993, 10, -4 }, { 11042, 10, -4 }, { -12579, 10, -4 }, { -1649, 10, -4 }, { -10162, 10, -4 }, { 7075, 10, -4 }, { -27275, 10, -4 }, { -2069, 10, -3 }, { 26419, 10, -4 }, { 25042, 10, -4 }, { -17131, 10, -4 }, { -2311, 10, -4 }, { 21206, 10, -4 }, { 22714, 10, -4 }, { -19366, 10, -4 }, { 24106, 10, -4 }, { -18268, 10, -4 }, { 1955, 10, -3 }, { -22461, 10, -4 }, { -3023, 10, -4 }, { -17484, 10, -4 }, { -8709, 10, -4 }, { -13775, 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 "005ECB6100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1071985, 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 { 45704, 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 { "10006869 2 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"21860390 5 18271806890437035829", "23558518 356 17758395167207389642", "23559900 14 18335697312884675755", "283562 15 18336551504327923570", "3493558 16 17603592885039010173", "35225 105 17766567850026377024", "465052 167 12175619602786085382", "469060 322 18335426729765939936", "6443956 14 18339642355666837352", "70251023 43 18050286972777721819", "81228 2 17971766475355682634", "9981440 41 17191727855725926618" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56924, 10, -2 }, { 964, 10, -2 }, { 468, 10, -2 }, { 166, 10, -2 }, { 653, 10, -2 }, { 712, 10, -2 }, { 28, 10, -2 }, { -535, 10, -2 }, { 7, 10, -1 }, { -12, 10, -1 }, { -87, 10, -2 }, { -3, 10, -2 }, { 3, 10, -1 }, { 19, 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 { 1262398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3019, 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 { 1, 11, 9, 8, 16, 6, 3, 14, 17, 12, 13, 5, 10, 4, 2, 15, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.63", "11 -0.18", "12 0.47", "13 0.03", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.63", "6 0.03", "7 0.44", "8 0.12", "9 0.18" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 13 17 18 23 24 25 rings", "6 14 21 22 26 27 28 rings", "6 4 5 7 8 9 10 rings", "6 8 9 15 16 19 20 rings" } } }, count { heavy-atom 29, 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 2 } } }