PC-Compounds ::= { { id { id cid 67869563 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 11, 18, 20, 6, 8, 11, 10, 12, 31, 14, 15, 33, 7, 21, 22, 9, 23, 24, 10, 25, 26, 13, 15, 27, 28, 12, 29, 30, 14, 16, 17, 32, 19, 34, 18, 35, 19, 36, 37, 38, 39 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { -1682, 10, -3 }, { 40857, 10, -4 }, { -2715, 10, -3 }, { -21377, 10, -4 }, { 13324, 10, -4 }, { -2784, 10, -3 }, { -15488, 10, -4 }, { -30497, 10, -4 }, { -275, 10, -3 }, { -3257, 10, -3 }, { -21371, 10, -4 }, { -21754, 10, -4 }, { 7204, 10, -4 }, { 17175, 10, -4 }, { 1297, 10, -4 }, { 8691, 10, -4 }, { 28606, 10, -4 }, { 29865, 10, -4 }, { 20074, 10, -4 }, { 50523, 10, -4 }, { -36873, 10, -4 }, { -28967, 10, -4 }, { -16778, 10, -4 }, { -14575, 10, -4 }, { -22357, 10, -4 }, { -39618, 10, -4 }, { -32974, 10, -4 }, { -42081, 10, -4 }, { -30726, 10, -4 }, { -12989, 10, -4 }, { -22045, 10, -4 }, { -3296, 10, -4 }, { 18615, 10, -4 }, { 1211, 10, -4 }, { 35855, 10, -4 }, { 21221, 10, -4 }, { 58565, 10, -4 }, { 55042, 10, -4 }, { 46363, 10, -4 } }, y { { -6031, 10, -4 }, { 16263, 10, -4 }, { -834, 10, -4 }, { 25901, 10, -4 }, { -22542, 10, -4 }, { -1468, 10, -3 }, { -18917, 10, -4 }, { 9339, 10, -4 }, { -17989, 10, -4 }, { 23091, 10, -4 }, { 2338, 10, -4 }, { 16898, 10, -4 }, { -7871, 10, -4 }, { -10966, 10, -4 }, { -26862, 10, -4 }, { 3656, 10, -4 }, { -3077, 10, -4 }, { 8308, 10, -4 }, { 11642, 10, -4 }, { 12332, 10, -4 }, { -15977, 10, -4 }, { -21125, 10, -4 }, { -29302, 10, -4 }, { -12902, 10, -4 }, { 9635, 10, -4 }, { 627, 10, -3 }, { 30577, 10, -4 }, { 23628, 10, -4 }, { 18556, 10, -4 }, { 18855, 10, -4 }, { 35519, 10, -4 }, { -35853, 10, -4 }, { -27174, 10, -4 }, { 6399, 10, -4 }, { -6191, 10, -4 }, { 2053, 10, -3 }, { 19761, 10, -4 }, { 2668, 10, -4 }, { 12505, 10, -4 } }, z { { 19164, 10, -4 }, { -1974, 10, -4 }, { -953, 10, -4 }, { 4043, 10, -4 }, { 9343, 10, -4 }, { -5396, 10, -4 }, { -13308, 10, -4 }, { -10864, 10, -4 }, { -5273, 10, -4 }, { -4837, 10, -4 }, { 11316, 10, -4 }, { 155, 10, -2 }, { -6309, 10, -4 }, { 2966, 10, -4 }, { 4434, 10, -4 }, { -14274, 10, -4 }, { 4679, 10, -4 }, { -3332, 10, -4 }, { -12668, 10, -4 }, { 7742, 10, -4 }, { -11463, 10, -4 }, { 3407, 10, -4 }, { -16612, 10, -4 }, { -22425, 10, -4 }, { -18186, 10, -4 }, { -16103, 10, -4 }, { -12821, 10, -4 }, { 602, 10, -4 }, { 2157, 10, -3 }, { 2177, 10, -3 }, { 7363, 10, -4 }, { 83, 10, -2 }, { 16601, 10, -4 }, { -21647, 10, -4 }, { 12095, 10, -4 }, { -18825, 10, -4 }, { 7482, 10, -4 }, { 526, 10, -3 }, { 17873, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040B9B7B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 436093, 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 { 45762, 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 { "11370993 144 14490458773694777132", "11370993 70 18335413530703704224", "11640471 11 18200306594423500173", "121448 382 18342736364138626730", "12403259 327 15647058152975434157", "12633257 1 16081094770212560188", "128993 33 18053135889188060841", "13134695 92 17398394126571167231", "13693222 7 18270690770387036159", "14142880 1 18407757045447318477", "15209294 21 18410002265581894524", "15775835 57 18342462538519678139", "16945 1 18117292543082368862", "18981168 100 17985569787412285503", "192875 21 17969218009202728909", "20510252 161 18269274723732618135", "20715895 44 17617081522565600533", "20739085 24 17822287930311374886", "21524375 3 18341338872064719510", "23402539 116 17772467034799787311", "23419403 2 14237935763721062747", "23557571 272 17345193504736441095", "305870 269 18334860485129353894", "568465 68 15068618301369304946", "5939293 188 17184467616748229645", "9981440 41 18335413560910627955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38491, 10, -2 }, { 673, 10, -2 }, { 284, 10, -2 }, { 145, 10, -2 }, { 569, 10, -2 }, { 29, 10, -2 }, { -2, 10, -1 }, { -481, 10, -2 }, { -51, 10, -2 }, { -114, 10, -2 }, { -18, 10, -2 }, { -53, 10, -2 }, { -1, 10, -1 }, { -54, 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 { 826754, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2126, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 13, 7, 20, 26, 17, 23, 10, 31, 33, 24, 38, 5, 30, 3, 28, 32, 19, 12, 34, 11, 36, 4, 27, 15, 9, 21, 37, 2, 22, 35, 16, 29, 6, 14, 25, 18, 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 { "25", "1 -0.57", "10 0.27", "11 0.57", "12 0.33", "14 -0.15", "15 -0.3", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 0.28", "3 -0.66", "31 0.36", "32 0.15", "33 0.27", "34 0.15", "35 0.15", "36 0.15", "4 -0.9", "5 0.03", "6 0.3", "7 0.18", "8 0.3", "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 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "5 5 9 13 14 15 rings", "6 13 14 16 17 18 19 rings", "6 3 4 8 10 11 12 rings" } } }, count { heavy-atom 20, 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 2 } } }