PC-Compounds ::= { { id { id cid 5283203 }, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 9, 28, 29, 10, 30, 11, 31, 12, 32, 13, 33, 14, 34, 35, 16, 36, 37, 19, 38, 39, 17, 18, 40, 41, 20, 42, 20, 43, 44, 21, 45, 46, 23, 47, 48, 49, 22, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 30, right 10, rtop 12, rbottom 32, parity same, type planar }, planar { left 9, ltop 7, lbottom 31, right 11, rtop 13, rbottom 33, parity same, type planar }, planar { left 16, ltop 13, lbottom 42, right 20, rtop 17, rbottom 49, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 21184, 10, -4 }, { -19987, 10, -4 }, { -7885, 10, -4 }, { 29735, 10, -4 }, { 14839, 10, -4 }, { 38577, 10, -4 }, { 6355, 10, -4 }, { 44047, 10, -4 }, { 3586, 10, -4 }, { 38333, 10, -4 }, { -8397, 10, -4 }, { 25722, 10, -4 }, { -21797, 10, -4 }, { 1467, 10, -3 }, { -34316, 10, -4 }, { -28461, 10, -4 }, { -39073, 10, -4 }, { -19131, 10, -4 }, { 1815, 10, -4 }, { -3617, 10, -3 }, { -1488, 10, -3 }, { 147, 10, -4 }, { -8913, 10, -4 }, { 34526, 10, -4 }, { 10294, 10, -4 }, { 47249, 10, -4 }, { 33886, 10, -4 }, { 11296, 10, -4 }, { -2815, 10, -4 }, { 53178, 10, -4 }, { 12345, 10, -4 }, { 4307, 10, -3 }, { -8514, 10, -4 }, { 21587, 10, -4 }, { 28311, 10, -4 }, { -20866, 10, -4 }, { -2808, 10, -3 }, { 12303, 10, -4 }, { 18465, 10, -4 }, { -39307, 10, -4 }, { -37472, 10, -4 }, { -27343, 10, -4 }, { -3529, 10, -3 }, { -49985, 10, -4 }, { -1579, 10, -3 }, { -14163, 10, -4 }, { -2293, 10, -4 }, { 4106, 10, -4 }, { -40797, 10, -4 }, { -19978, 10, -4 }, { -17869, 10, -4 }, { 5549, 10, -4 }, { 2947, 10, -4 }, { 3439, 10, -4 }, { -26928, 10, -4 } }, y { { 27688, 10, -4 }, { -3401, 10, -3 }, { -37323, 10, -4 }, { 17321, 10, -4 }, { 15584, 10, -4 }, { 11212, 10, -4 }, { 17035, 10, -4 }, { -2376, 10, -4 }, { 413, 10, -3 }, { -13978, 10, -4 }, { -1478, 10, -4 }, { -14937, 10, -4 }, { 3867, 10, -4 }, { -23116, 10, -4 }, { 18606, 10, -4 }, { -5131, 10, -4 }, { 13856, 10, -4 }, { 176, 10, -2 }, { -2434, 10, -3 }, { -664, 10, -4 }, { 22148, 10, -4 }, { 20884, 10, -4 }, { -3258, 10, -3 }, { 18921, 10, -4 }, { 9437, 10, -4 }, { 17834, 10, -4 }, { 11158, 10, -4 }, { 23741, 10, -4 }, { 22187, 10, -4 }, { -263, 10, -3 }, { -1115, 10, -4 }, { -23278, 10, -4 }, { -10899, 10, -4 }, { -5255, 10, -4 }, { -19887, 10, -4 }, { 14166, 10, -4 }, { 4168, 10, -4 }, { -18578, 10, -4 }, { -33179, 10, -4 }, { 12724, 10, -4 }, { 29017, 10, -4 }, { -15881, 10, -4 }, { 2066, 10, -3 }, { 15034, 10, -4 }, { 7281, 10, -4 }, { 23797, 10, -4 }, { -14352, 10, -4 }, { -29013, 10, -4 }, { -7903, 10, -4 }, { 161, 10, -2 }, { 32571, 10, -4 }, { 27193, 10, -4 }, { 24026, 10, -4 }, { 10535, 10, -4 }, { -39267, 10, -4 } }, z { { -209, 10, -3 }, { 13487, 10, -4 }, { -5445, 10, -4 }, { -7076, 10, -4 }, { -6414, 10, -4 }, { 3113, 10, -4 }, { -18681, 10, -4 }, { -525, 10, -4 }, { -25853, 10, -4 }, { 3026, 10, -4 }, { -28105, 10, -4 }, { 111, 10, -2 }, { -23966, 10, -4 }, { 4296, 10, -4 }, { 12274, 10, -4 }, { -13987, 10, -4 }, { -1495, 10, -4 }, { 14057, 10, -4 }, { 12476, 10, -4 }, { -3959, 10, -4 }, { 28022, 10, -4 }, { 29953, 10, -4 }, { 5793, 10, -4 }, { -16642, 10, -4 }, { 1212, 10, -4 }, { 4383, 10, -4 }, { 13015, 10, -4 }, { -25835, 10, -4 }, { -15736, 10, -4 }, { -6414, 10, -4 }, { -29636, 10, -4 }, { -4, 10, -4 }, { -3357, 10, -3 }, { 13943, 10, -4 }, { 20551, 10, -4 }, { -20611, 10, -4 }, { -32959, 10, -4 }, { -5413, 10, -4 }, { 2073, 10, -4 }, { 20081, 10, -4 }, { 13691, 10, -4 }, { -15194, 10, -4 }, { -9137, 10, -4 }, { -1846, 10, -4 }, { 1251, 10, -3 }, { 6504, 10, -4 }, { 14315, 10, -4 }, { 22119, 10, -4 }, { 2698, 10, -4 }, { 35612, 10, -4 }, { 29625, 10, -4 }, { 22829, 10, -4 }, { 40055, 10, -4 }, { 28577, 10, -4 }, { 897, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00509D8300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 115943, 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 { 3558, 10, -2 } }, { 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 18333734636608956348", "10708813 3 18333453148684098559", "11370993 70 18334290989666820609", "12104220 1 18341040845122807624", "12467345 10 18200591380567022377", "12539773 59 17914876678635170239", "12596599 1 18270109107224514798", "13615921 28 18201709686971568653", "21427221 339 17984986985808824388", "23419403 2 16979003506979866521", "35225 105 17616865227505274833", "5282274 181 18041003972186615759" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 677, 10, -2 }, { 41, 10, -1 }, { 296, 10, -2 }, { 208, 10, -2 }, { 344, 10, -2 }, { 28, 10, -2 }, { -18, 10, -1 }, { -35, 10, -2 }, { -21, 10, -2 }, { -226, 10, -2 }, { -174, 10, -2 }, { -143, 10, -2 }, { -152, 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 { 869545, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2788, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 95, 27, 81, 105, 91, 48, 76, 61, 46, 2, 92, 3, 77, 101, 4, 62, 5, 86, 56, 108, 18, 49, 22, 72, 104, 39, 80, 45, 75, 44, 38, 64, 109, 33, 30, 37, 98, 43, 10, 59, 24, 67, 20, 94, 13, 47, 89, 16, 15, 58, 87, 71, 34, 41, 103, 63, 52, 53, 57, 40, 25, 51, 68, 73, 55, 70, 54, 110, 14, 36, 11, 102, 79, 74, 17, 78, 106, 50, 28, 85, 7, 107, 88, 19, 60, 83, 65, 69, 26, 96, 97, 23, 32, 29, 12, 99, 42, 21, 31, 90, 66, 9, 6, 93, 35, 84, 100, 8, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.3", "10 -0.29", "11 -0.29", "12 0.14", "13 0.28", "16 -0.29", "17 0.14", "19 0.06", "2 -0.65", "20 -0.29", "23 0.66", "24 0.1", "25 0.1", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.05", "42 0.15", "49 0.15", "5 -0.05", "55 0.5", "6 0.23", "7 0.23", "8 -0.29", "9 -0.29" } }, { 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 { 146, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "4 10 12 14 19 hydrophobe", "5 15 17 18 20 21 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }