PC-Compounds ::= { { id { id cid 53092284 }, 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 }, element { s, f, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 16, 18, 19, 19, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 17, 25, 31, 11, 12, 24, 26, 20, 23, 17, 20, 22, 10, 23, 38, 13, 17, 11, 15, 16, 13, 32, 33, 19, 15, 18, 21, 34, 18, 35, 36, 20, 37, 40, 41, 42, 25, 39, 24, 43, 44, 45, 27, 28, 29, 46, 30, 47, 31, 48, 31, 49 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 49 }, conformers { { x { { -27437, 10, -4 }, { -54057, 10, -4 }, { 18118, 10, -4 }, { 515, 10, -4 }, { -29888, 10, -4 }, { 29961, 10, -4 }, { -27346, 10, -4 }, { 20796, 10, -4 }, { -5696, 10, -4 }, { 31984, 10, -4 }, { 30542, 10, -4 }, { 14208, 10, -4 }, { -699, 10, -4 }, { 55957, 10, -4 }, { 44691, 10, -4 }, { 41807, 10, -4 }, { -18501, 10, -4 }, { 54514, 10, -4 }, { -8193, 10, -4 }, { -22954, 10, -4 }, { 6955, 10, -3 }, { -40517, 10, -4 }, { 20429, 10, -4 }, { 6304, 10, -4 }, { -42417, 10, -4 }, { -13115, 10, -4 }, { -21257, 10, -4 }, { -18804, 10, -4 }, { -35087, 10, -4 }, { -32634, 10, -4 }, { -40775, 10, -4 }, { 18913, 10, -4 }, { 17565, 10, -4 }, { 46544, 10, -4 }, { 4085, 10, -3 }, { 63204, 10, -4 }, { -392, 10, -3 }, { 11852, 10, -4 }, { -4826, 10, -3 }, { 77049, 10, -4 }, { 69667, 10, -4 }, { 72558, 10, -4 }, { 985, 10, -4 }, { 6636, 10, -4 }, { -51981, 10, -4 }, { -17237, 10, -4 }, { -12507, 10, -4 }, { -41438, 10, -4 }, { -37066, 10, -4 } }, y { { -3664, 10, -4 }, { 23136, 10, -4 }, { -14868, 10, -4 }, { 29598, 10, -4 }, { -45498, 10, -4 }, { 31049, 10, -4 }, { -25585, 10, -4 }, { 11113, 10, -4 }, { -16025, 10, -4 }, { 3082, 10, -4 }, { -9787, 10, -4 }, { -26622, 10, -4 }, { -26696, 10, -4 }, { 148, 10, -4 }, { 8049, 10, -4 }, { -1769, 10, -3 }, { -16023, 10, -4 }, { -12722, 10, -4 }, { -36613, 10, -4 }, { -36512, 10, -4 }, { 5449, 10, -4 }, { -23097, 10, -4 }, { 24148, 10, -4 }, { 29476, 10, -4 }, { -11929, 10, -4 }, { 27984, 10, -4 }, { 32419, 10, -4 }, { 21915, 10, -4 }, { 30781, 10, -4 }, { 20276, 10, -4 }, { 24709, 10, -4 }, { -27195, 10, -4 }, { -35312, 10, -4 }, { 17915, 10, -4 }, { -27699, 10, -4 }, { -18977, 10, -4 }, { -44851, 10, -4 }, { 6862, 10, -4 }, { -29906, 10, -4 }, { -253, 10, -3 }, { 10282, 10, -4 }, { 12743, 10, -4 }, { 22899, 10, -4 }, { 39664, 10, -4 }, { -8265, 10, -4 }, { 37415, 10, -4 }, { 18429, 10, -4 }, { 34273, 10, -4 }, { 1554, 10, -3 } }, z { { 17724, 10, -4 }, { -7791, 10, -4 }, { -8434, 10, -4 }, { -474, 10, -3 }, { -7711, 10, -4 }, { 10584, 10, -4 }, { 4219, 10, -4 }, { 1998, 10, -4 }, { 7395, 10, -4 }, { -329, 10, -4 }, { -5513, 10, -4 }, { -16, 10, -2 }, { 203, 10, -4 }, { 281, 10, -4 }, { 2569, 10, -4 }, { -7801, 10, -4 }, { 8998, 10, -4 }, { -4903, 10, -4 }, { -4963, 10, -4 }, { -3054, 10, -4 }, { 3369, 10, -4 }, { 7398, 10, -4 }, { 7099, 10, -4 }, { 8145, 10, -4 }, { 14513, 10, -4 }, { -5503, 10, -4 }, { 4919, 10, -4 }, { -16699, 10, -4 }, { 4147, 10, -4 }, { -17472, 10, -4 }, { -7049, 10, -4 }, { 8313, 10, -4 }, { -7386, 10, -4 }, { 6573, 10, -4 }, { -11919, 10, -4 }, { -6768, 10, -4 }, { -10564, 10, -4 }, { -363, 10, -4 }, { 4169, 10, -4 }, { 3607, 10, -4 }, { 13197, 10, -4 }, { -4219, 10, -4 }, { 15147, 10, -4 }, { 12158, 10, -4 }, { 17954, 10, -4 }, { 13683, 10, -4 }, { -24838, 10, -4 }, { 12234, 10, -4 }, { -26182, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032A1FBC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 948709, 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 { 4576, 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 { "10290309 65 18341905048050854902", "108634 29 18197223555440434654", "10864689 126 18195531381154326580", "11014199 57 17978517751612745130", "11135609 187 18192986016369200061", "12156800 1 18119776249639046738", "12422481 6 18117868627789580649", "13402501 40 18337112272089805193", "16067689 391 17124255126117660414", "16993438 75 18335703814721291923", "19930381 70 17690000038296653057", "20028762 73 17624125010937337398", "20587220 17 17194067513306801465", "20764821 26 18409736135974803837", "21033648 144 18128816537501553622", "21133410 90 17561080358482954785", "25019877 29 17560257898475094927", "25265897 201 17269803248569631799", "3052486 1 18187650185069902008", "373842 8 17903067842391980282", "437795 51 18190739718830419493", "4409770 3 18408881806987061942", "469060 322 16588030095578183871", "508706 21 18408879650713116735" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59612, 10, -2 }, { 1159, 10, -2 }, { 596, 10, -2 }, { 128, 10, -2 }, { 142, 10, -1 }, { 17, 10, -1 }, { 3, 10, -2 }, { -173, 10, -2 }, { -8, 10, -2 }, { -643, 10, -2 }, { 69, 10, -2 }, { -121, 10, -2 }, { -35, 10, -2 }, { 22, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1286921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 331, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 50, 70, 44, 35, 79, 56, 75, 6, 60, 45, 15, 74, 42, 7, 72, 73, 41, 3, 36, 69, 47, 28, 19, 52, 61, 71, 43, 62, 18, 34, 78, 67, 76, 59, 63, 80, 2, 33, 53, 26, 46, 51, 38, 12, 65, 49, 17, 37, 66, 39, 16, 21, 81, 24, 77, 31, 58, 84, 4, 25, 20, 40, 64, 30, 14, 11, 57, 82, 55, 10, 5, 23, 9, 48, 68, 54, 29, 8, 32, 13, 22, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.24", "10 0.12", "11 0.08", "12 0.42", "13 0.03", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.65", "18 -0.15", "19 -0.14", "2 -0.19", "20 0.62", "21 0.14", "22 -0.04", "23 0.57", "24 0.34", "25 -0.05", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.19", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.36", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.57", "7 -0.23", "8 -0.55", "9 -0.62" } }, { 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 { 8, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 1 7 17 22 25 rings", "6 10 11 14 15 16 18 rings", "6 26 27 28 29 30 31 rings", "6 7 9 13 17 19 20 rings" } } }, count { heavy-atom 31, 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 } } }