PC-Compounds ::= { { id { id cid 6443527 }, 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, 51, 52, 53, 54, 55 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22 }, aid2 { 16, 54, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 12, 32, 33, 34, 35, 11, 14, 36, 37, 15, 38, 39, 13, 40, 18, 41, 42, 23, 43, 44, 19, 45, 20, 21, 46, 19, 22, 47, 48, 20, 49, 50, 51, 22, 52, 53 }, order { single, single, single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 1, top 21, bottom 20, below 46, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 32, right 12, rtop 40, rbottom 13, parity opposite, type planar }, planar { left 15, ltop 11, lbottom 45, right 19, rtop 50, rbottom 17, parity opposite, type planar }, planar { left 18, ltop 13, lbottom 49, right 20, rtop 51, rbottom 16, parity opposite, type planar }, planar { left 21, ltop 16, lbottom 52, right 22, rtop 53, rbottom 17, parity opposite, 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, 51, 52, 53, 54, 55 }, conformers { { x { { 33325, 10, -4 }, { -18157, 10, -4 }, { -5109, 10, -4 }, { -37105, 10, -4 }, { -50739, 10, -4 }, { -33116, 10, -4 }, { -53791, 10, -4 }, { -20265, 10, -4 }, { -66908, 10, -4 }, { 6556, 10, -4 }, { 15873, 10, -4 }, { -11488, 10, -4 }, { 1111, 10, -4 }, { -164, 10, -4 }, { 27864, 10, -4 }, { 34348, 10, -4 }, { 42762, 10, -4 }, { 13347, 10, -4 }, { 30577, 10, -4 }, { 21737, 10, -4 }, { 37881, 10, -4 }, { 39207, 10, -4 }, { -7749, 10, -4 }, { -2939, 10, -3 }, { -3719, 10, -3 }, { -50949, 10, -4 }, { -58598, 10, -4 }, { -41194, 10, -4 }, { -32601, 10, -4 }, { -45696, 10, -4 }, { -54278, 10, -4 }, { -18063, 10, -4 }, { -66562, 10, -4 }, { -75271, 10, -4 }, { -68904, 10, -4 }, { -1158, 10, -4 }, { 12138, 10, -4 }, { 19539, 10, -4 }, { 1025, 10, -3 }, { -13414, 10, -4 }, { 409, 10, -4 }, { 2094, 10, -4 }, { 7305, 10, -4 }, { -7114, 10, -4 }, { 34676, 10, -4 }, { 42694, 10, -4 }, { 48983, 10, -4 }, { 48959, 10, -4 }, { 15276, 10, -4 }, { 2382, 10, -3 }, { 19458, 10, -4 }, { 39769, 10, -4 }, { 37422, 10, -4 }, { 32333, 10, -4 }, { -23287, 10, -4 } }, y { { 28873, 10, -4 }, { -27431, 10, -4 }, { -10759, 10, -4 }, { 9517, 10, -4 }, { 3272, 10, -4 }, { 9431, 10, -4 }, { 2855, 10, -4 }, { 16134, 10, -4 }, { -4313, 10, -4 }, { -33849, 10, -4 }, { -37443, 10, -4 }, { 22594, 10, -4 }, { 28964, 10, -4 }, { -20194, 10, -4 }, { -28493, 10, -4 }, { 25854, 10, -4 }, { -12361, 10, -4 }, { 23313, 10, -4 }, { -21019, 10, -4 }, { 30538, 10, -4 }, { 11351, 10, -4 }, { 1926, 10, -4 }, { -1876, 10, -3 }, { 4262, 10, -4 }, { 19876, 10, -4 }, { -6937, 10, -4 }, { 8888, 10, -4 }, { 14116, 10, -4 }, { -1006, 10, -4 }, { -2303, 10, -4 }, { 13062, 10, -4 }, { 15453, 10, -4 }, { -14668, 10, -4 }, { 733, 10, -4 }, { -446, 10, -3 }, { -41615, 10, -4 }, { -34082, 10, -4 }, { -47663, 10, -4 }, { -37729, 10, -4 }, { 23525, 10, -4 }, { 39778, 10, -4 }, { 27573, 10, -4 }, { -12188, 10, -4 }, { -18426, 10, -4 }, { -28325, 10, -4 }, { 31807, 10, -4 }, { -1619, 10, -3 }, { -12901, 10, -4 }, { 12771, 10, -4 }, { -21356, 10, -4 }, { 41096, 10, -4 }, { 8482, 10, -4 }, { 4383, 10, -4 }, { 38507, 10, -4 }, { -26525, 10, -4 } }, z { { 19035, 10, -4 }, { -602, 10, -4 }, { 7767, 10, -4 }, { 305, 10, -4 }, { 3498, 10, -4 }, { -14511, 10, -4 }, { 18484, 10, -4 }, { -18585, 10, -4 }, { 21306, 10, -4 }, { -15481, 10, -4 }, { -3839, 10, -4 }, { -10762, 10, -4 }, { -1589, 10, -3 }, { -14031, 10, -4 }, { -269, 10, -3 }, { 5127, 10, -4 }, { 9451, 10, -4 }, { -9291, 10, -4 }, { 8114, 10, -4 }, { -17, 10, -2 }, { 2954, 10, -4 }, { 12429, 10, -4 }, { -1089, 10, -4 }, { 6068, 10, -4 }, { 3934, 10, -4 }, { -514, 10, -4 }, { -1697, 10, -4 }, { -20276, 10, -4 }, { -17863, 10, -4 }, { 23779, 10, -4 }, { 22448, 10, -4 }, { -29228, 10, -4 }, { 17773, 10, -4 }, { 16363, 10, -4 }, { 32066, 10, -4 }, { -16222, 10, -4 }, { -24922, 10, -4 }, { -5435, 10, -4 }, { 5569, 10, -4 }, { -108, 10, -4 }, { -14201, 10, -4 }, { -26724, 10, -4 }, { -14494, 10, -4 }, { -22318, 10, -4 }, { -11161, 10, -4 }, { 1221, 10, -4 }, { 17628, 10, -4 }, { 41, 10, -3 }, { -11077, 10, -4 }, { 16633, 10, -4 }, { -275, 10, -4 }, { -7384, 10, -4 }, { 22862, 10, -4 }, { 19937, 10, -4 }, { 771, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0062520700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 73386, 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 { 40653, 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 { "12422481 6 18261960747289737577", "12661589 4 14854174050988878441", "12717326 69 17536624016321196395", "12788726 201 17116082937113136415", "13075007 39 18114190726248635473", "13122387 1 17979613668811206932", "13402501 40 18191574268938985108", "14251764 75 18127413564695956008", "14363568 33 18341047398905082910", "14765038 42 18200869695065365080", "18785283 64 18409456890201930391", "1979834 28 18409175428326717961", "19930381 70 18051389813346764004", "20429552 37 18050570643183840221", "20765182 20 18339082579593728485", "3493558 16 18199767876907743987", "373842 8 18118971536525958115", "6287921 2 18129941153023030575" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 1087, 10, -2 }, { 513, 10, -2 }, { 192, 10, -2 }, { 1626, 10, -2 }, { 119, 10, -2 }, { 2, 10, -1 }, { -51, 10, -2 }, { 901, 10, -2 }, { -538, 10, -2 }, { -164, 10, -2 }, { 158, 10, -2 }, { -4, 10, -1 }, { 181, 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 { 859992, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2798, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 69, 138, 135, 123, 35, 79, 155, 57, 77, 9, 113, 136, 40, 98, 76, 33, 65, 24, 23, 16, 100, 25, 58, 32, 49, 2, 94, 111, 20, 14, 43, 117, 21, 118, 145, 97, 91, 74, 12, 61, 17, 83, 133, 55, 122, 19, 39, 119, 37, 128, 125, 130, 107, 170, 38, 162, 110, 26, 93, 3, 15, 158, 165, 126, 151, 104, 31, 30, 131, 160, 41, 44, 139, 72, 156, 169, 142, 22, 34, 166, 150, 6, 140, 7, 67, 99, 56, 147, 134, 42, 36, 92, 168, 171, 120, 45, 59, 149, 141, 89, 124, 148, 90, 146, 84, 116, 5, 144, 152, 82, 159, 60, 164, 167, 54, 28, 96, 127, 18, 10, 70, 114, 80, 129, 71, 108, 52, 64, 87, 163, 161, 46, 109, 137, 86, 115, 73, 143, 157, 50, 95, 29, 101, 48, 62, 121, 13, 85, 8, 112, 27, 47, 102, 103, 53, 132, 51, 88, 4, 105, 81, 63, 153, 78, 66, 154, 75, 106, 68, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "11 0.14", "12 -0.29", "13 0.28", "14 0.06", "15 -0.29", "16 0.56", "17 0.28", "18 -0.29", "19 -0.29", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "32 0.15", "40 0.15", "45 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.5", "6 0.14", "8 -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 { 14, 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 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 23 anion", "4 10 11 14 15 hydrophobe", "5 4 5 6 7 8 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }