PC-Compounds ::= { { id { id cid 54705705 }, 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 }, element { o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 9, 42, 10, 6, 10, 13, 5, 9, 10, 7, 26, 27, 8, 12, 11, 28, 29, 9, 14, 15, 30, 31, 16, 17, 18, 19, 32, 33, 34, 35, 36, 37, 20, 38, 21, 39, 22, 40, 23, 41, 24, 43, 24, 44, 25, 45, 25, 46, 47, 48 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, 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, 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 }, conformers { { x { { -25365, 10, -4 }, { -18892, 10, -4 }, { -26, 10, -4 }, { -22505, 10, -4 }, { -37139, 10, -4 }, { 5184, 10, -4 }, { -43868, 10, -4 }, { -2808, 10, -4 }, { -17153, 10, -4 }, { -13684, 10, -4 }, { -58678, 10, -4 }, { 19858, 10, -4 }, { 8151, 10, -4 }, { 2213, 10, -4 }, { -65465, 10, -4 }, { 27829, 10, -4 }, { 25675, 10, -4 }, { 14864, 10, -4 }, { 9338, 10, -4 }, { 41618, 10, -4 }, { 39463, 10, -4 }, { 22765, 10, -4 }, { 17238, 10, -4 }, { 47435, 10, -4 }, { 23951, 10, -4 }, { -38238, 10, -4 }, { -42455, 10, -4 }, { -42916, 10, -4 }, { -3901, 10, -3 }, { -59753, 10, -4 }, { -63781, 10, -4 }, { -586, 10, -4 }, { 13043, 10, -4 }, { -2265, 10, -4 }, { -64836, 10, -4 }, { -76046, 10, -4 }, { -60821, 10, -4 }, { 2344, 10, -3 }, { 19596, 10, -4 }, { 13674, 10, -4 }, { 4276, 10, -4 }, { -34548, 10, -4 }, { 47825, 10, -4 }, { 43989, 10, -4 }, { 27898, 10, -4 }, { 18181, 10, -4 }, { 58169, 10, -4 }, { 30085, 10, -4 } }, y { { -2978, 10, -3 }, { 16613, 10, -4 }, { 3436, 10, -4 }, { -6529, 10, -4 }, { -4045, 10, -4 }, { -9577, 10, -4 }, { 1635, 10, -4 }, { -20514, 10, -4 }, { -18628, 10, -4 }, { 557, 10, -3 }, { 4393, 10, -4 }, { -11393, 10, -4 }, { 15285, 10, -4 }, { -34795, 10, -4 }, { 10414, 10, -4 }, { -12275, 10, -4 }, { -12217, 10, -4 }, { 1808, 10, -3 }, { 23939, 10, -4 }, { -13982, 10, -4 }, { -13924, 10, -4 }, { 29529, 10, -4 }, { 35389, 10, -4 }, { -14807, 10, -4 }, { 38184, 10, -4 }, { 3046, 10, -4 }, { -12972, 10, -4 }, { -5473, 10, -4 }, { 10922, 10, -4 }, { 11294, 10, -4 }, { -4916, 10, -4 }, { -40048, 10, -4 }, { -35769, 10, -4 }, { -40086, 10, -4 }, { 3643, 10, -4 }, { 12282, 10, -4 }, { 19929, 10, -4 }, { -11645, 10, -4 }, { -11681, 10, -4 }, { 11786, 10, -4 }, { 2185, 10, -3 }, { -27173, 10, -4 }, { -14668, 10, -4 }, { -14593, 10, -4 }, { 31767, 10, -4 }, { 42116, 10, -4 }, { -16141, 10, -4 }, { 4711, 10, -3 } }, z { { -2697, 10, -4 }, { -6704, 10, -4 }, { -2104, 10, -4 }, { -5225, 10, -4 }, { -7549, 10, -4 }, { -404, 10, -4 }, { 489, 10, -3 }, { -1094, 10, -4 }, { -3055, 10, -4 }, { -4967, 10, -4 }, { 2274, 10, -4 }, { 912, 10, -4 }, { -1041, 10, -4 }, { -669, 10, -4 }, { 14474, 10, -4 }, { -105, 10, -2 }, { 13563, 10, -4 }, { 10862, 10, -4 }, { -11915, 10, -4 }, { -9263, 10, -4 }, { 14801, 10, -4 }, { 11892, 10, -4 }, { -10886, 10, -4 }, { 3388, 10, -4 }, { 1018, 10, -4 }, { -15869, 10, -4 }, { -11006, 10, -4 }, { 13198, 10, -4 }, { 8099, 10, -4 }, { -6177, 10, -4 }, { -461, 10, -4 }, { -9871, 10, -4 }, { 363, 10, -4 }, { 7819, 10, -4 }, { 23052, 10, -4 }, { 12389, 10, -4 }, { 17255, 10, -4 }, { -20428, 10, -4 }, { 22561, 10, -4 }, { 19628, 10, -4 }, { -21304, 10, -4 }, { -103, 10, -3 }, { -18148, 10, -4 }, { 2465, 10, -3 }, { 21198, 10, -4 }, { -1936, 10, -3 }, { 4353, 10, -4 }, { 1825, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342BE2900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 894097, 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 { 30446, 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 { "10074138 170 15665599973627582731", "10162869 55 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release "2012.01.18" }, value fval { 107128, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2728, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 1, 3, 4, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.53", "10 0.62", "12 0.03", "13 0.12", "14 0.14", "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 -0.15", "3 -0.29", "38 0.15", "39 0.15", "4 -0.12", "40 0.15", "41 0.15", "42 0.45", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.14", "6 0.08", "8 -0.14", "9 0.08" } }, { 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 { 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 { "6", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "6 12 16 17 20 21 24 rings", "6 13 18 19 22 23 25 rings", "6 3 4 6 8 9 10 rings" } } }, count { heavy-atom 25, 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 3 } } }