PC-Compounds ::= { { id { id cid 52921899 }, 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, 56 }, element { o, 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, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 11, 45, 24, 56, 24, 6, 7, 25, 8, 26, 9, 27, 28, 10, 29, 12, 30, 11, 31, 15, 32, 13, 33, 14, 34, 35, 16, 36, 37, 18, 38, 39, 17, 40, 41, 21, 42, 43, 19, 44, 20, 46, 22, 47, 48, 49, 50, 51, 23, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 15, below 32, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 29, right 10, rtop 31, rbottom 11, parity opposite, type planar }, planar { left 9, ltop 7, lbottom 30, right 12, rtop 13, rbottom 33, parity same, type planar }, planar { left 18, ltop 15, lbottom 44, right 19, rtop 20, rbottom 46, 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, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 34424, 10, -4 }, { -17664, 10, -4 }, { -5668, 10, -4 }, { -6241, 10, -4 }, { 3458, 10, -3 }, { 264, 10, -2 }, { 28318, 10, -4 }, { 11716, 10, -4 }, { 36928, 10, -4 }, { 3061, 10, -4 }, { -11898, 10, -4 }, { 36556, 10, -4 }, { 2749, 10, -3 }, { 14265, 10, -4 }, { -17082, 10, -4 }, { 4907, 10, -4 }, { -8024, 10, -4 }, { -32025, 10, -4 }, { -38227, 10, -4 }, { -31002, 10, -4 }, { -17179, 10, -4 }, { -34596, 10, -4 }, { -26995, 10, -4 }, { -12043, 10, -4 }, { 43538, 10, -4 }, { 30059, 10, -4 }, { 26028, 10, -4 }, { 18587, 10, -4 }, { 7552, 10, -4 }, { 43809, 10, -4 }, { 7101, 10, -4 }, { -14997, 10, -4 }, { 4304, 10, -3 }, { 32819, 10, -4 }, { 25416, 10, -4 }, { 9103, 10, -4 }, { 16367, 10, -4 }, { -11927, 10, -4 }, { -14819, 10, -4 }, { 10022, 10, -4 }, { 2679, 10, -4 }, { -5701, 10, -4 }, { -13288, 10, -4 }, { -38058, 10, -4 }, { -14541, 10, -4 }, { -49088, 10, -4 }, { -3378, 10, -3 }, { -20159, 10, -4 }, { -12322, 10, -4 }, { -19935, 10, -4 }, { -26375, 10, -4 }, { -32659, 10, -4 }, { -45357, 10, -4 }, { -29582, 10, -4 }, { -29934, 10, -4 }, { 4039, 10, -4 } }, y { { 14863, 10, -4 }, { 3292, 10, -3 }, { -14704, 10, -4 }, { 7913, 10, -4 }, { 15588, 10, -4 }, { 25083, 10, -4 }, { 4012, 10, -4 }, { 24149, 10, -4 }, { -8362, 10, -4 }, { 22741, 10, -4 }, { 21831, 10, -4 }, { -183, 10, -2 }, { -18388, 10, -4 }, { -25677, 10, -4 }, { 8866, 10, -4 }, { -25581, 10, -4 }, { -332, 10, -2 }, { 7732, 10, -4 }, { 1733, 10, -4 }, { -4602, 10, -4 }, { -33497, 10, -4 }, { 1696, 10, -4 }, { -4064, 10, -4 }, { -275, 10, -3 }, { 19255, 10, -4 }, { 35256, 10, -4 }, { 695, 10, -3 }, { 1393, 10, -4 }, { 24865, 10, -4 }, { -9142, 10, -4 }, { 222, 10, -2 }, { 22445, 10, -4 }, { -26904, 10, -4 }, { -23362, 10, -4 }, { -8294, 10, -4 }, { -21047, 10, -4 }, { -36059, 10, -4 }, { 148, 10, -4 }, { 883, 10, -3 }, { -3023, 10, -3 }, { -15264, 10, -4 }, { -43489, 10, -4 }, { -28506, 10, -4 }, { 12162, 10, -4 }, { 41043, 10, -4 }, { 1373, 10, -4 }, { -15217, 10, -4 }, { -442, 10, -3 }, { -38457, 10, -4 }, { -23358, 10, -4 }, { -38957, 10, -4 }, { 12493, 10, -4 }, { 55, 10, -3 }, { -14652, 10, -4 }, { 987, 10, -4 }, { -13727, 10, -4 } }, z { { 9381, 10, -4 }, { 18411, 10, -4 }, { -29788, 10, -4 }, { -27628, 10, -4 }, { -4933, 10, -4 }, { 3329, 10, -4 }, { -11735, 10, -4 }, { 2592, 10, -4 }, { -12432, 10, -4 }, { 12758, 10, -4 }, { 11497, 10, -4 }, { -3435, 10, -4 }, { 8532, 10, -4 }, { 595, 10, -3 }, { 17847, 10, -4 }, { 18079, 10, -4 }, { 15156, 10, -4 }, { 1659, 10, -3 }, { 6323, 10, -4 }, { -5205, 10, -4 }, { 27292, 10, -4 }, { -1872, 10, -3 }, { -30657, 10, -4 }, { -29202, 10, -4 }, { -9761, 10, -4 }, { 4199, 10, -4 }, { -22062, 10, -4 }, { -744, 10, -3 }, { -7439, 10, -4 }, { -20809, 10, -4 }, { 22853, 10, -4 }, { 997, 10, -4 }, { -4852, 10, -4 }, { 16737, 10, -4 }, { 12175, 10, -4 }, { -2555, 10, -4 }, { 3072, 10, -4 }, { 13763, 10, -4 }, { 28601, 10, -4 }, { 26598, 10, -4 }, { 20973, 10, -4 }, { 12175, 10, -4 }, { 6768, 10, -4 }, { 24471, 10, -4 }, { 14066, 10, -4 }, { 625, 10, -3 }, { -5447, 10, -4 }, { -4025, 10, -4 }, { 35754, 10, -4 }, { 30366, 10, -4 }, { 24968, 10, -4 }, { -18212, 10, -4 }, { -20538, 10, -4 }, { -31842, 10, -4 }, { -39922, 10, -4 }, { -28752, 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 "0327862B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 153033, 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 { 4573, 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 { "10816530 23 17313114080554388165", "10838868 49 15598378001563803207", "11427363 43 16529149916249585251", "12156800 1 16753330690524403634", "12539773 59 17702676440585572537", "13615921 28 18340773654141693119", "14279260 333 18051431582511353686", "15403338 16 17975422313306261897", "19026451 147 17485046959973142807", "238 59 17677878055248556238", "35225 105 17832165070148003943", "3524813 1 17749396940002160298", "4409770 3 15822099665256768696", "445580 8 17774443772254438717" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 671, 10, -2 }, { 415, 10, -2 }, { 335, 10, -2 }, { 184, 10, -2 }, { 291, 10, -2 }, { 276, 10, -2 }, { -73, 10, -2 }, { 12, 10, -1 }, { 89, 10, -2 }, { -366, 10, -2 }, { -314, 10, -2 }, { -24, 10, -2 }, { 56, 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 { 903264, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2859, 10, -1 } } } } }, 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 { 3, 62, 76, 159, 161, 78, 68, 69, 191, 99, 183, 43, 166, 58, 150, 221, 11, 117, 223, 144, 187, 156, 97, 169, 105, 135, 98, 57, 228, 125, 82, 38, 248, 67, 2, 124, 192, 233, 226, 66, 142, 252, 112, 239, 211, 130, 104, 160, 265, 127, 18, 53, 197, 214, 60, 195, 94, 110, 30, 235, 260, 240, 139, 151, 227, 186, 213, 40, 133, 5, 73, 184, 29, 116, 35, 128, 205, 86, 39, 45, 182, 198, 266, 157, 22, 209, 119, 90, 244, 51, 52, 21, 120, 121, 173, 96, 106, 189, 208, 168, 171, 193, 6, 177, 41, 170, 63, 26, 36, 140, 46, 108, 70, 224, 216, 59, 220, 136, 123, 28, 231, 236, 92, 196, 32, 20, 247, 146, 181, 218, 245, 257, 222, 81, 17, 111, 107, 225, 89, 253, 143, 242, 254, 163, 145, 129, 185, 176, 72, 190, 203, 100, 7, 49, 258, 246, 34, 232, 64, 212, 55, 180, 132, 47, 165, 138, 126, 207, 217, 75, 206, 153, 95, 261, 149, 263, 101, 162, 102, 74, 8, 77, 118, 141, 15, 23, 114, 115, 54, 14, 229, 178, 122, 103, 230, 200, 237, 152, 234, 25, 250, 238, 109, 262, 256, 83, 71, 48, 16, 167, 201, 174, 137, 87, 255, 154, 61, 158, 84, 113, 264, 19, 56, 251, 33, 241, 50, 215, 93, 202, 10, 9, 194, 31, 148, 88, 79, 13, 249, 210, 259, 188, 1, 85, 27, 147, 131, 42, 44, 164, 179, 243, 24, 80, 219, 65, 172, 12, 199, 37, 155, 175, 91, 204, 4, 134 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "10 -0.29", "11 0.42", "12 -0.29", "13 0.14", "15 0.14", "18 -0.29", "19 -0.29", "2 -0.68", "20 0.14", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "33 0.15", "4 -0.57", "44 0.15", "45 0.4", "46 0.15", "5 -0.05", "56 0.5", "6 0.09", "7 0.23", "8 -0.19", "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 { 146, 10, -1 } }, { 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 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 19 20 22 23 hydrophobe", "5 12 13 14 16 17 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }