PC-Compounds ::= { { id { id cid 59755720 }, 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 }, element { o, o, o, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20 }, aid2 { 8, 50, 21, 21, 5, 6, 22, 23, 7, 24, 25, 9, 26, 27, 13, 28, 29, 10, 14, 30, 16, 33, 18, 31, 32, 12, 17, 34, 35, 19, 36, 37, 38, 39, 40, 17, 41, 16, 20, 42, 43, 45, 44, 20, 46, 21, 47, 48, 49 }, order { single, single, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 14, below 30, parity any, type tetrahedral }, planar { left 9, ltop 6, lbottom 33, right 16, rtop 15, rbottom 45, parity same, type planar }, planar { left 14, ltop 8, lbottom 41, right 17, rtop 44, rbottom 11, parity opposite, type planar }, planar { left 18, ltop 10, lbottom 46, right 20, rtop 15, 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 }, conformers { { x { { -26196, 10, -4 }, { 34148, 10, -4 }, { 45761, 10, -4 }, { -8457, 10, -4 }, { -658, 10, -4 }, { -23534, 10, -4 }, { 14416, 10, -4 }, { -18321, 10, -4 }, { -28373, 10, -4 }, { -23253, 10, -4 }, { 19864, 10, -4 }, { 29663, 10, -4 }, { 22181, 10, -4 }, { -3966, 10, -4 }, { -33328, 10, -4 }, { -32676, 10, -4 }, { 55, 10, -2 }, { -16069, 10, -4 }, { 27209, 10, -4 }, { -20595, 10, -4 }, { 36684, 10, -4 }, { -5169, 10, -4 }, { -6361, 10, -4 }, { -3793, 10, -4 }, { -2869, 10, -4 }, { -2677, 10, -3 }, { -28705, 10, -4 }, { 17565, 10, -4 }, { 16899, 10, -4 }, { -19909, 10, -4 }, { -34118, 10, -4 }, { -21904, 10, -4 }, { -28172, 10, -4 }, { 2143, 10, -3 }, { 22232, 10, -4 }, { 39875, 10, -4 }, { 29029, 10, -4 }, { 1949, 10, -3 }, { 32935, 10, -4 }, { 20178, 10, -4 }, { -1309, 10, -4 }, { -36101, 10, -4 }, { -41504, 10, -4 }, { 2833, 10, -4 }, { -3568, 10, -3 }, { -676, 10, -3 }, { 28027, 10, -4 }, { 17044, 10, -4 }, { -14843, 10, -4 }, { -23378, 10, -4 } }, y { { -3133, 10, -3 }, { -1444, 10, -4 }, { 2737, 10, -4 }, { 17777, 10, -4 }, { 30831, 10, -4 }, { 20135, 10, -4 }, { 28521, 10, -4 }, { -22496, 10, -4 }, { 25919, 10, -4 }, { -23294, 10, -4 }, { -22963, 10, -4 }, { -13479, 10, -4 }, { 4142, 10, -3 }, { -26706, 10, -4 }, { 4251, 10, -4 }, { 19243, 10, -4 }, { -18891, 10, -4 }, { -13818, 10, -4 }, { -12182, 10, -4 }, { -1545, 10, -4 }, { -2685, 10, -4 }, { 10465, 10, -4 }, { 13554, 10, -4 }, { 38077, 10, -4 }, { 35251, 10, -4 }, { 2694, 10, -3 }, { 10728, 10, -4 }, { 21176, 10, -4 }, { 24366, 10, -4 }, { -12378, 10, -4 }, { -21823, 10, -4 }, { -33503, 10, -4 }, { 36785, 10, -4 }, { -33144, 10, -4 }, { -23203, 10, -4 }, { -17083, 10, -4 }, { -356, 10, -3 }, { 48894, 10, -4 }, { 39534, 10, -4 }, { 45637, 10, -4 }, { -36633, 10, -4 }, { 41, 10, -4 }, { 1683, 10, -4 }, { -9052, 10, -4 }, { 24866, 10, -4 }, { -17208, 10, -4 }, { -22061, 10, -4 }, { -8507, 10, -4 }, { 441, 10, -3 }, { -30262, 10, -4 } }, z { { -15395, 10, -4 }, { 25935, 10, -4 }, { 6732, 10, -4 }, { -12115, 10, -4 }, { -10319, 10, -4 }, { -10755, 10, -4 }, { -11322, 10, -4 }, { -7406, 10, -4 }, { 2264, 10, -4 }, { 7107, 10, -4 }, { -1582, 10, -3 }, { -882, 10, -3 }, { -9215, 10, -4 }, { -8852, 10, -4 }, { 13821, 10, -4 }, { 13083, 10, -4 }, { -1426, 10, -3 }, { 16283, 10, -4 }, { 6204, 10, -4 }, { 19252, 10, -4 }, { 13599, 10, -4 }, { -4648, 10, -4 }, { -22011, 10, -4 }, { -17931, 10, -4 }, { -534, 10, -4 }, { -18747, 10, -4 }, { -12916, 10, -4 }, { -3816, 10, -4 }, { -21157, 10, -4 }, { -11295, 10, -4 }, { 7406, 10, -4 }, { 10944, 10, -4 }, { 2913, 10, -4 }, { -12046, 10, -4 }, { -26525, 10, -4 }, { -10579, 10, -4 }, { -13483, 10, -4 }, { -16747, 10, -4 }, { -9988, 10, -4 }, { 686, 10, -4 }, { -5294, 10, -4 }, { 4124, 10, -4 }, { 20676, 10, -4 }, { -17991, 10, -4 }, { 21887, 10, -4 }, { 20749, 10, -4 }, { 109, 10, -2 }, { 8048, 10, -4 }, { 2631, 10, -3 }, { -24644, 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 "038FCCC800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 119075, 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 { 40652, 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 { "12100795 323 18341891857878481088", "14251764 3 17834953075169835482", "16120349 306 17763477504919318880", "19734167 9 18058708265968389600", "238 59 17548686392478042151", "3187 122 18338521962235460475", "35225 105 17389371628837759110", "3524813 1 17984154664144200338", "5282274 181 18341897381043127300" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 662, 10, -2 }, { 513, 10, -2 }, { 218, 10, -2 }, { 368, 10, -2 }, { 31, 10, -1 }, { 84, 10, -2 }, { 78, 10, -2 }, { 351, 10, -2 }, { -56, 10, -2 }, { -307, 10, -2 }, { 55, 10, -2 }, { -58, 10, -2 }, { -15, 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 { 781862, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2549, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 117, 27, 118, 21, 22, 29, 28, 81, 13, 50, 89, 61, 93, 123, 98, 40, 73, 23, 85, 70, 62, 15, 108, 120, 135, 95, 41, 132, 125, 48, 76, 9, 83, 45, 11, 19, 112, 104, 30, 12, 54, 6, 44, 46, 131, 58, 80, 96, 60, 134, 84, 71, 38, 31, 42, 128, 25, 107, 102, 57, 115, 77, 103, 121, 109, 55, 24, 75, 124, 114, 91, 35, 14, 18, 97, 110, 20, 4, 92, 88, 33, 65, 7, 51, 105, 47, 100, 119, 56, 130, 66, 101, 116, 39, 133, 63, 49, 106, 79, 78, 127, 122, 64, 94, 69, 99, 67, 2, 8, 87, 82, 74, 37, 3, 5, 32, 36, 113, 126, 129, 10, 52, 26, 43, 111, 17, 86, 59, 68, 90, 16, 72, 53, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.68", "10 0.14", "11 0.14", "14 -0.29", "15 0.28", "16 -0.29", "17 -0.29", "18 -0.29", "19 -0.11", "2 -0.9", "20 -0.29", "21 0.91", "3 -0.9", "33 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "50 0.4", "6 0.14", "8 0.42", "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 { 13, 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 acceptor", "1 1 donor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 21 anion", "4 11 12 17 19 hydrophobe", "5 4 5 6 7 9 hydrophobe" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }