PC-Compounds ::= { { id { id cid 54477 }, 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 }, element { br, o, o, o, n, n, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 18, 14, 16, 21, 17, 22, 7, 10, 12, 11, 14, 34, 8, 11, 23, 9, 24, 25, 10, 26, 27, 28, 29, 30, 31, 13, 32, 33, 35, 36, 37, 15, 16, 17, 18, 19, 20, 20, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 11, below 23, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 41332, 10, -4 }, { 147, 10, -3 }, { 13225, 10, -4 }, { 23616, 10, -4 }, { -41234, 10, -4 }, { -4507, 10, -4 }, { -26848, 10, -4 }, { -26011, 10, -4 }, { -39777, 10, -4 }, { -47799, 10, -4 }, { -18306, 10, -4 }, { -4522, 10, -3 }, { -60114, 10, -4 }, { 4427, 10, -4 }, { 18461, 10, -4 }, { 22253, 10, -4 }, { 27351, 10, -4 }, { 35438, 10, -4 }, { 40536, 10, -4 }, { 44578, 10, -4 }, { 12123, 10, -4 }, { 25006, 10, -4 }, { -23477, 10, -4 }, { -23832, 10, -4 }, { -18199, 10, -4 }, { -39193, 10, -4 }, { -44354, 10, -4 }, { -47166, 10, -4 }, { -58311, 10, -4 }, { -1916, 10, -3 }, { -21435, 10, -4 }, { -42423, 10, -4 }, { -40093, 10, -4 }, { -1152, 10, -4 }, { -62574, 10, -4 }, { -66017, 10, -4 }, { -63367, 10, -4 }, { 47711, 10, -4 }, { 54894, 10, -4 }, { 7853, 10, -4 }, { 21857, 10, -4 }, { 5379, 10, -4 }, { 20446, 10, -4 }, { 1997, 10, -3 }, { 35604, 10, -4 } }, y { { 3129, 10, -3 }, { -11393, 10, -4 }, { 18985, 10, -4 }, { -26006, 10, -4 }, { -1277, 10, -4 }, { -6463, 10, -4 }, { 1704, 10, -4 }, { 13235, 10, -4 }, { 19788, 10, -4 }, { 1182, 10, -3 }, { -10156, 10, -4 }, { -929, 10, -3 }, { -12052, 10, -4 }, { -739, 10, -3 }, { -3421, 10, -4 }, { 9732, 10, -4 }, { -13027, 10, -4 }, { 13424, 10, -4 }, { -9338, 10, -4 }, { 3888, 10, -4 }, { 20735, 10, -4 }, { -34788, 10, -4 }, { 5401, 10, -4 }, { 9775, 10, -4 }, { 20379, 10, -4 }, { 30371, 10, -4 }, { 19135, 10, -4 }, { 16671, 10, -4 }, { 11322, 10, -4 }, { -18408, 10, -4 }, { -13935, 10, -4 }, { -4478, 10, -4 }, { -18969, 10, -4 }, { -3054, 10, -4 }, { -19271, 10, -4 }, { -3046, 10, -4 }, { -16343, 10, -4 }, { -16709, 10, -4 }, { 6579, 10, -4 }, { 30625, 10, -4 }, { 20139, 10, -4 }, { 13217, 10, -4 }, { -44377, 10, -4 }, { -3083, 10, -3 }, { -36444, 10, -4 } }, z { { -1507, 10, -4 }, { -14015, 10, -4 }, { -6221, 10, -4 }, { 6318, 10, -4 }, { 2147, 10, -4 }, { 7856, 10, -4 }, { 2461, 10, -4 }, { 12487, 10, -4 }, { 12248, 10, -4 }, { 2097, 10, -4 }, { 6761, 10, -4 }, { -9361, 10, -4 }, { -9311, 10, -4 }, { -2787, 10, -4 }, { 42, 10, -4 }, { -1829, 10, -4 }, { 4473, 10, -4 }, { 836, 10, -4 }, { 7136, 10, -4 }, { 5318, 10, -4 }, { -20319, 10, -4 }, { -4829, 10, -4 }, { -7333, 10, -4 }, { 22664, 10, -4 }, { 966, 10, -3 }, { 9512, 10, -4 }, { 2219, 10, -3 }, { -773, 10, -3 }, { 5107, 10, -4 }, { -387, 10, -4 }, { 16561, 10, -4 }, { -18819, 10, -4 }, { -906, 10, -3 }, { 16822, 10, -4 }, { -17174, 10, -4 }, { -11272, 10, -4 }, { 229, 10, -4 }, { 10638, 10, -4 }, { 7446, 10, -4 }, { -22205, 10, -4 }, { -25299, 10, -4 }, { -24509, 10, -4 }, { -2217, 10, -4 }, { -13695, 10, -4 }, { -7008, 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 "0000D4CD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 669369, 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 { 40596, 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 { "10382601 240 18040994068751640944", "10595046 47 18342453760144614787", "10759866 29 18273213118712410335", "11089746 13 18341896337788255800", "12107183 9 17694505841020674947", "12166972 35 18335419105903739245", "12236239 1 18273492369032899754", "12633257 1 17822002121353882474", "128620 24 16200435775555687433", "13140716 1 18261953055077254466", "13167823 11 18272929380520153431", "13533116 47 18341609334982569163", "13583140 156 16805322228021506499", "14251739 40 18410854326468058671", "14739800 52 17844513600010649904", "14790565 3 17899428755541888172", "1601671 61 18335430041275044676", "17349148 13 18408885152898350489", "17492 89 18271246024071124591", "17818456 19 17699575744849599081", "18681886 176 18131346410946746834", "192875 21 18335702784356830925", "19377110 9 18201447995373866227", "200 152 18341888615436589895", "20157964 124 18335414695140592311", "20511986 3 18270665511842981369", "20645477 70 18335416859461601186", "20715895 44 17909832038189880065", "20739085 24 18113901580946059628", "21033648 144 18115018731329072773", "21033648 29 16805594876756215909", "23402539 116 18342731902158118931", "23557571 272 16702030777055904545", "23558518 356 17897455109903526186", "23559900 14 17201930223550282455", "335352 9 18336547218604540556", "4409770 3 16463339661576467990", "474 4 18260267490070380288", "5104073 3 18261115187902944057", "67856867 119 18341606010319004337", "8272917 22 18411704249120022186", "9709674 26 18410863122651193643", "9971528 1 18263085431167168110", "9981440 41 18265898153672730040" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43112, 10, -2 }, { 1137, 10, -2 }, { 318, 10, -2 }, { 124, 10, -2 }, { 1219, 10, -2 }, { 53, 10, -2 }, { -35, 10, -2 }, { -189, 10, -2 }, { 7, 10, -2 }, { -348, 10, -2 }, { -34, 10, -2 }, { 44, 10, -2 }, { -37, 10, -2 }, { -171, 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 { 877706, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2565, 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 { 2, 70, 62, 20, 33, 79, 28, 54, 4, 66, 93, 14, 57, 26, 60, 17, 65, 50, 30, 53, 48, 29, 41, 8, 88, 82, 68, 23, 24, 64, 51, 5, 84, 73, 92, 78, 39, 94, 49, 38, 91, 7, 76, 74, 35, 12, 77, 22, 87, 21, 69, 56, 19, 81, 46, 83, 71, 80, 27, 43, 1, 25, 10, 86, 37, 85, 40, 75, 67, 36, 18, 15, 59, 55, 3, 44, 32, 31, 11, 16, 52, 61, 42, 13, 34, 6, 72, 58, 45, 47, 90, 9, 63, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.11", "10 0.27", "11 0.3", "12 0.27", "14 0.54", "15 0.09", "16 0.08", "17 0.08", "18 0.11", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.28", "22 0.28", "3 -0.36", "34 0.37", "38 0.15", "39 0.15", "4 -0.36", "5 -0.81", "6 -0.73", "7 0.27" } }, { 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "5 5 7 8 9 10 rings", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }