PC-Compounds ::= { { id { id cid 49791283 }, 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 }, element { s, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 15, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 12, 13, 19, 25, 5, 9, 12, 10, 13, 30, 13, 12, 15, 16, 23, 18, 21, 14, 15, 11, 26, 27, 16, 28, 29, 17, 18, 31, 20, 19, 32, 33, 21, 22, 34, 35, 24, 36, 24, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 25011, 10, -4 }, { -30422, 10, -4 }, { 2343, 10, -4 }, { 31384, 10, -4 }, { 8929, 10, -4 }, { 1299, 10, -4 }, { 27623, 10, -4 }, { -40594, 10, -4 }, { -10482, 10, -4 }, { 29813, 10, -4 }, { 32791, 10, -4 }, { 8756, 10, -4 }, { 21178, 10, -4 }, { -20593, 10, -4 }, { -10895, 10, -4 }, { 23595, 10, -4 }, { -20429, 10, -4 }, { -30799, 10, -4 }, { -30333, 10, -4 }, { 11742, 10, -4 }, { -40104, 10, -4 }, { 3495, 10, -4 }, { 19346, 10, -4 }, { 7296, 10, -4 }, { -19949, 10, -4 }, { 36803, 10, -4 }, { 19782, 10, -4 }, { 32155, 10, -4 }, { 43133, 10, -4 }, { 40557, 10, -4 }, { -19339, 10, -4 }, { -128, 10, -2 }, { -31536, 10, -4 }, { 8844, 10, -4 }, { -48073, 10, -4 }, { -5895, 10, -4 }, { 22755, 10, -4 }, { 101, 10, -3 }, { -20429, 10, -4 }, { -1012, 10, -3 }, { -21528, 10, -4 } }, y { { 27184, 10, -4 }, { -21873, 10, -4 }, { 16916, 10, -4 }, { 2427, 10, -4 }, { 612, 10, -3 }, { 38337, 10, -4 }, { -9199, 10, -4 }, { -617, 10, -4 }, { 18756, 10, -4 }, { -11437, 10, -4 }, { -20639, 10, -4 }, { 28758, 10, -4 }, { 9975, 10, -4 }, { 8504, 10, -4 }, { 32091, 10, -4 }, { -18313, 10, -4 }, { -1876, 10, -4 }, { 8676, 10, -4 }, { -11627, 10, -4 }, { -2544, 10, -3 }, { -10552, 10, -4 }, { -23062, 10, -4 }, { -7153, 10, -4 }, { -13761, 10, -4 }, { -22194, 10, -4 }, { -13859, 10, -4 }, { -13403, 10, -4 }, { -31111, 10, -4 }, { -19088, 10, -4 }, { 6596, 10, -4 }, { 37608, 10, -4 }, { -1941, 10, -4 }, { 16436, 10, -4 }, { -32645, 10, -4 }, { -17881, 10, -4 }, { -28419, 10, -4 }, { 216, 10, -4 }, { -11724, 10, -4 }, { -13532, 10, -4 }, { -23246, 10, -4 }, { -31105, 10, -4 } }, z { { -675, 10, -3 }, { -16363, 10, -4 }, { -2978, 10, -4 }, { -15272, 10, -4 }, { -7788, 10, -4 }, { 31, 10, -2 }, { 1412, 10, -3 }, { 11441, 10, -4 }, { 1219, 10, -4 }, { -18565, 10, -4 }, { -6753, 10, -4 }, { -1635, 10, -4 }, { -10284, 10, -4 }, { 1374, 10, -4 }, { 4936, 10, -4 }, { 4983, 10, -4 }, { -7877, 10, -4 }, { 10745, 10, -4 }, { -7481, 10, -4 }, { 584, 10, -3 }, { 2285, 10, -4 }, { 1678, 10, -3 }, { 24613, 10, -4 }, { 26391, 10, -4 }, { -26083, 10, -4 }, { -26657, 10, -4 }, { -22554, 10, -4 }, { -9953, 10, -4 }, { -3411, 10, -4 }, { -16546, 10, -4 }, { 8832, 10, -4 }, { -15557, 10, -4 }, { 18309, 10, -4 }, { -1732, 10, -4 }, { 3064, 10, -4 }, { 17793, 10, -4 }, { 31808, 10, -4 }, { 34984, 10, -4 }, { -32767, 10, -4 }, { -21365, 10, -4 }, { -32244, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C13300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 631001, 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 { 51034, 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 { "11112662 9 15761573641901507985", "11244481 83 15050887666859170451", "11578080 2 17677878059855306340", "12156800 1 14372986835118508711", "12553582 1 18411422786932865303", "14787075 74 18334585676432510348", "16752209 62 18050842222244326909", "19026451 147 17982424277855982575", "19777482 4 15437596557819249106", "20600515 1 17188904455610192747", "21421861 104 18408045108619264881", "21634736 98 18337123280259465518", "21731516 1 18409726236148883685", "23419403 2 15009699853839843128", "23598288 3 17684080288639958035", "238 59 17972306593341962595", "34934 24 18413112770649158357", "3524813 1 17098088144844894411", "3797600 57 17603884285579879883", "469060 322 13916888675819804634", "484985 159 10817499172587384136", "5283178 26 15815628326399386154", "6287921 2 17987502861844940770", "81228 2 17541909041580462409", "9981440 41 16761127615335419657" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48258, 10, -2 }, { 597, 10, -2 }, { 408, 10, -2 }, { 222, 10, -2 }, { 312, 10, -2 }, { 295, 10, -2 }, { -26, 10, -2 }, { -258, 10, -2 }, { 114, 10, -2 }, { -98, 10, -2 }, { 3, 10, -2 }, { -5, 10, -1 }, { -182, 10, -2 }, { -165, 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 { 1047391, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2667, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 255, 90, 367, 305, 237, 158, 316, 355, 317, 91, 344, 306, 191, 219, 193, 126, 233, 199, 256, 291, 235, 42, 342, 301, 332, 24, 122, 345, 189, 170, 308, 296, 340, 207, 333, 206, 101, 227, 297, 169, 116, 242, 86, 94, 213, 221, 278, 222, 324, 350, 172, 3, 265, 337, 198, 177, 352, 41, 79, 211, 279, 106, 154, 157, 334, 125, 327, 310, 119, 338, 197, 147, 200, 348, 216, 326, 346, 313, 5, 111, 328, 138, 173, 323, 48, 195, 300, 152, 153, 8, 253, 303, 259, 372, 295, 343, 144, 96, 212, 266, 72, 271, 341, 89, 166, 64, 230, 184, 77, 330, 146, 232, 304, 361, 370, 63, 17, 299, 288, 311, 349, 239, 312, 62, 315, 238, 30, 182, 33, 282, 143, 250, 109, 362, 347, 123, 236, 298, 215, 186, 267, 231, 179, 149, 183, 85, 368, 248, 129, 142, 167, 34, 353, 190, 319, 269, 67, 356, 217, 15, 270, 38, 28, 148, 163, 128, 294, 262, 218, 246, 151, 61, 214, 365, 140, 132, 98, 354, 336, 373, 322, 35, 371, 276, 95, 171, 224, 49, 69, 92, 196, 73, 121, 273, 150, 18, 293, 220, 84, 208, 53, 165, 281, 203, 209, 59, 320, 188, 130, 46, 105, 71, 302, 309, 321, 223, 185, 135, 139, 136, 131, 20, 243, 245, 88, 27, 363, 162, 275, 258, 274, 137, 52, 181, 280, 12, 58, 261, 80, 76, 19, 192, 187, 97, 124, 252, 164, 45, 178, 134, 160, 201, 241, 339, 325, 318, 37, 44, 240, 257, 176, 55, 133, 263, 141, 205, 268, 112, 78, 39, 351, 145, 117, 284, 226, 247, 7, 22, 83, 331, 369, 202, 2, 360, 335, 23, 104, 229, 292, 289, 108, 107, 16, 47, 175, 314, 40, 260, 54, 120, 244, 57, 194, 357, 25, 168, 43, 234, 159, 82, 285, 66, 364, 10, 264, 283, 161, 118, 249, 50, 358, 307, 60, 11, 74, 14, 110, 155, 210, 290, 272, 366, 277, 103, 287, 115, 127, 174, 70, 81, 26, 113, 9, 75, 56, 36, 251, 100, 102, 156, 4, 87, 180, 6, 32, 68, 228, 13, 329, 31, 21, 286, 114, 254, 65, 225, 359, 51, 93, 29, 204, 99 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.2", "10 0.37", "11 0.14", "12 0.24", "13 0.64", "14 0.05", "15 0.08", "16 0.17", "17 -0.15", "18 0.16", "19 0.08", "2 -0.36", "20 -0.15", "21 0.16", "22 -0.15", "23 0.16", "24 -0.15", "25 0.28", "3 0.51", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.82", "5 -0.65", "6 -0.57", "7 -0.62", "8 -0.62", "9 -0.2" } }, { 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 { 6, 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 { "10", "1 2 acceptor", "1 4 donor", "1 7 acceptor", "1 8 acceptor", "3 3 6 12 cation", "3 4 5 13 cation", "5 1 3 5 12 13 rings", "5 3 6 9 12 15 rings", "6 7 16 20 22 23 24 rings", "6 8 14 17 18 19 21 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }