PC-Compounds ::= { { id { id cid 123727 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 9, 11, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 27, 27, 27, 28, 28 }, aid2 { 6, 8, 9, 10, 8, 11, 12, 13, 20, 21, 18, 35, 19, 36, 22, 24, 39, 27, 46, 21, 23, 24, 24, 26, 26, 40, 41, 28, 47, 48, 19, 20, 29, 21, 30, 22, 31, 32, 33, 34, 25, 37, 26, 38, 28, 42, 43, 44, 45 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, 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 } }, stereo { tetrahedral { center 18, above 4, top 19, bottom 20, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 5, top 21, bottom 18, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 18, bottom 22, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 14, bottom 19, below 32, 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, 46, 47, 48 }, conformers { { x { { -36659, 10, -4 }, { -34984, 10, -4 }, { 10903, 10, -4 }, { 1747, 10, -4 }, { 15544, 10, -4 }, { -24924, 10, -4 }, { 44949, 10, -4 }, { -34026, 10, -4 }, { -32546, 10, -4 }, { -50576, 10, -4 }, { -27569, 10, -4 }, { -50636, 10, -4 }, { -29715, 10, -4 }, { 26874, 10, -4 }, { 46787, 10, -4 }, { 48601, 10, -4 }, { 5197, 10, -4 }, { -1797, 10, -4 }, { 9631, 10, -4 }, { -2595, 10, -4 }, { 19095, 10, -4 }, { -11365, 10, -4 }, { 21468, 10, -4 }, { 39857, 10, -4 }, { 27966, 10, -4 }, { 41545, 10, -4 }, { -13705, 10, -4 }, { -9068, 10, -4 }, { -11053, 10, -4 }, { 5997, 10, -4 }, { -5934, 10, -4 }, { 25818, 10, -4 }, { -9879, 10, -4 }, { -8955, 10, -4 }, { -572, 10, -3 }, { 23277, 10, -4 }, { 11509, 10, -4 }, { 23779, 10, -4 }, { -38928, 10, -4 }, { 44802, 10, -4 }, { 57901, 10, -4 }, { -11969, 10, -4 }, { -8349, 10, -4 }, { -14687, 10, -4 }, { -11228, 10, -4 }, { -54747, 10, -4 }, { 7173, 10, -4 }, { 7985, 10, -4 } }, y { { 6546, 10, -4 }, { -10354, 10, -4 }, { 21547, 10, -4 }, { 37533, 10, -4 }, { 17078, 10, -4 }, { 16556, 10, -4 }, { 1173, 10, -3 }, { -7125, 10, -4 }, { 2617, 10, -4 }, { 11997, 10, -4 }, { -24678, 10, -4 }, { -13884, 10, -4 }, { 504, 10, -4 }, { 6169, 10, -4 }, { -7411, 10, -4 }, { -27022, 10, -4 }, { -4092, 10, -3 }, { 24251, 10, -4 }, { 14736, 10, -4 }, { 2382, 10, -3 }, { 17639, 10, -4 }, { 12532, 10, -4 }, { -291, 10, -3 }, { 387, 10, -3 }, { -1382, 10, -3 }, { -15872, 10, -4 }, { -25385, 10, -4 }, { -39746, 10, -4 }, { 21623, 10, -4 }, { 4393, 10, -4 }, { 33404, 10, -4 }, { 2597, 10, -3 }, { 3257, 10, -4 }, { 10492, 10, -4 }, { 43319, 10, -4 }, { 11229, 10, -4 }, { -1144, 10, -4 }, { -20984, 10, -4 }, { -2413, 10, -4 }, { -33775, 10, -4 }, { -28825, 10, -4 }, { -2207, 10, -3 }, { -18656, 10, -4 }, { -46375, 10, -4 }, { -4307, 10, -3 }, { -20697, 10, -4 }, { -38083, 10, -4 }, { -50695, 10, -4 } }, z { { 14502, 10, -4 }, { -9525, 10, -4 }, { 9815, 10, -4 }, { -13841, 10, -4 }, { -25462, 10, -4 }, { 9605, 10, -4 }, { -10823, 10, -4 }, { 6285, 10, -4 }, { 29648, 10, -4 }, { 13082, 10, -4 }, { -10771, 10, -4 }, { -11573, 10, -4 }, { -18447, 10, -4 }, { 2404, 10, -4 }, { 1236, 10, -4 }, { 13603, 10, -4 }, { -715, 10, -3 }, { -9998, 10, -4 }, { -12846, 10, -4 }, { 5201, 10, -4 }, { -1325, 10, -4 }, { 10451, 10, -4 }, { 11379, 10, -4 }, { -2814, 10, -4 }, { 15388, 10, -4 }, { 971, 10, -3 }, { -7942, 10, -4 }, { -9789, 10, -4 }, { -15183, 10, -4 }, { -12609, 10, -4 }, { 9342, 10, -4 }, { -3705, 10, -4 }, { 4857, 10, -4 }, { 20939, 10, -4 }, { -11529, 10, -4 }, { -26191, 10, -4 }, { 15175, 10, -4 }, { 22329, 10, -4 }, { 35142, 10, -4 }, { 20155, 10, -4 }, { 9977, 10, -4 }, { 2353, 10, -4 }, { -14729, 10, -4 }, { -3112, 10, -4 }, { -20004, 10, -4 }, { -5837, 10, -4 }, { 2438, 10, -4 }, { -7875, 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 "0001E34F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 257936, 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 { 81282, 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 { "114674 6 15605665234136037359", "11513181 2 17704078356360783062", "11578080 2 18267562715425473616", "12156800 1 15433998999287400165", "12422481 6 18050292470398099123", "12553582 1 18260265244098163120", "12633257 1 17846217722188652744", "12788726 201 17486790837734780113", "14251757 17 15936403442401916396", "14840074 17 18335713706083637422", "15537594 2 18335151885806932912", "16120349 306 18272079457615320843", "17357779 13 17458061547545842624", "19930381 70 15458169365209662165", "20261772 1 18339645538369251898", "20600515 1 18130233747580659484", "20764821 26 17908698436995056742", "20775530 9 17908693274270235143", "3027735 51 17981861096031634999", "3052486 1 18201174220440002342", "445580 8 18339085890976863459", "46194498 28 16009609004141815973", "602551 16 17989204837478623882", "7064713 232 18059574629153606747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49944, 10, -2 }, { 925, 10, -2 }, { 435, 10, -2 }, { 205, 10, -2 }, { 48, 10, -2 }, { 292, 10, -2 }, { -26, 10, -2 }, { 339, 10, -2 }, { -24, 10, -1 }, { 18, 10, -2 }, { 172, 10, -2 }, { -105, 10, -2 }, { -46, 10, -2 }, { -294, 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 { 997033, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2966, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 103, 115, 52, 21, 209, 276, 293, 265, 217, 220, 117, 254, 137, 190, 284, 179, 125, 122, 85, 136, 106, 91, 182, 237, 208, 127, 290, 64, 219, 197, 198, 128, 285, 279, 60, 101, 186, 155, 153, 191, 248, 267, 78, 164, 69, 178, 269, 184, 156, 96, 199, 171, 63, 233, 258, 288, 268, 166, 260, 147, 222, 133, 266, 193, 93, 274, 121, 180, 229, 138, 83, 216, 194, 253, 244, 235, 32, 249, 231, 146, 84, 168, 43, 94, 42, 247, 200, 26, 278, 76, 211, 87, 239, 243, 92, 151, 277, 119, 134, 234, 129, 250, 95, 124, 228, 202, 126, 61, 89, 281, 292, 88, 295, 141, 175, 82, 148, 283, 255, 177, 236, 256, 251, 73, 226, 123, 97, 225, 183, 189, 50, 223, 48, 71, 241, 41, 30, 68, 273, 238, 135, 51, 159, 291, 108, 72, 99, 75, 263, 45, 195, 196, 227, 152, 282, 70, 174, 105, 142, 114, 139, 144, 39, 261, 77, 40, 232, 272, 264, 296, 6, 154, 104, 116, 240, 110, 204, 161, 262, 176, 113, 188, 259, 271, 81, 289, 294, 140, 38, 80, 13, 150, 167, 275, 162, 100, 143, 47, 74, 169, 187, 5, 56, 206, 44, 287, 213, 280, 118, 22, 203, 98, 112, 29, 163, 27, 109, 170, 33, 37, 90, 54, 242, 67, 111, 192, 131, 53, 2, 214, 15, 49, 145, 130, 59, 8, 212, 207, 58, 149, 245, 16, 252, 9, 221, 157, 270, 132, 215, 3, 218, 120, 257, 185, 230, 55, 158, 246, 107, 205, 201, 181, 19, 210, 34, 160, 36, 31, 286, 86, 12, 7, 102, 165, 11, 65, 25, 14, 20, 18, 172, 62, 35, 173, 17, 46, 79, 23, 28, 24, 224, 10, 4, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.51", "10 -0.7", "11 -0.55", "12 -0.77", "13 -0.7", "14 -0.47", "15 -0.66", "16 -0.85", "17 -0.99", "18 0.28", "19 0.28", "2 1.51", "20 0.28", "21 0.58", "22 0.28", "23 -0.04", "24 0.84", "25 -0.14", "26 0.49", "27 0.28", "28 0.27", "3 -0.56", "35 0.4", "36 0.4", "37 0.15", "38 0.15", "39 0.5", "4 -0.68", "40 0.4", "41 0.4", "46 0.5", "47 0.36", "48 0.36", "5 -0.68", "6 -0.55", "7 -0.57", "8 -0.54", "9 -0.77" } }, { 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 { 1, 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 { "16", "1 10 acceptor", "1 12 acceptor", "1 13 acceptor", "1 15 donor", "1 16 donor", "1 17 cation", "1 17 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 9 acceptor", "5 3 18 19 20 21 rings", "6 14 15 23 24 25 26 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }