PC-Compounds ::= { { id { id cid 6918454 }, 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 }, element { i, cl, f, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 21, 17, 20, 7, 12, 13, 13, 33, 15, 18, 35, 10, 11, 12, 26, 11, 27, 28, 29, 30, 31, 32, 14, 15, 16, 17, 19, 34, 20, 21, 22, 20, 36, 23, 24, 37, 25, 38, 25, 39 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 67364, 10, -4 }, { 1927, 10, -3 }, { 26521, 10, -4 }, { 16371, 10, -4 }, { -39417, 10, -4 }, { -13558, 10, -4 }, { -30812, 10, -4 }, { 10432, 10, -4 }, { -6173, 10, -3 }, { -74811, 10, -4 }, { -63932, 10, -4 }, { -5241, 10, -3 }, { -17615, 10, -4 }, { -8549, 10, -4 }, { 5031, 10, -4 }, { -13709, 10, -4 }, { 13451, 10, -4 }, { 23154, 10, -4 }, { -5291, 10, -4 }, { 8289, 10, -4 }, { 28303, 10, -4 }, { 30769, 10, -4 }, { 40952, 10, -4 }, { 43417, 10, -4 }, { 4851, 10, -3 }, { -61312, 10, -4 }, { -83428, 10, -4 }, { -77116, 10, -4 }, { -58931, 10, -4 }, { -65254, 10, -4 }, { -55792, 10, -4 }, { -52081, 10, -4 }, { -34646, 10, -4 }, { -24164, 10, -4 }, { 4042, 10, -4 }, { -9289, 10, -4 }, { 26981, 10, -4 }, { 44883, 10, -4 }, { 49115, 10, -4 } }, y { { -26036, 10, -4 }, { -25423, 10, -4 }, { 19864, 10, -4 }, { 44931, 10, -4 }, { -8194, 10, -4 }, { -10191, 10, -4 }, { 2902, 10, -4 }, { -2578, 10, -4 }, { -1581, 10, -3 }, { -1397, 10, -3 }, { -22135, 10, -4 }, { -4234, 10, -4 }, { 771, 10, -4 }, { 12131, 10, -4 }, { 10359, 10, -4 }, { 24982, 10, -4 }, { 21439, 10, -4 }, { -8003, 10, -4 }, { 36061, 10, -4 }, { 34289, 10, -4 }, { -18532, 10, -4 }, { -2692, 10, -4 }, { -23701, 10, -4 }, { -7862, 10, -4 }, { -18366, 10, -4 }, { -22376, 10, -4 }, { -19237, 10, -4 }, { -4364, 10, -4 }, { -17961, 10, -4 }, { -32879, 10, -4 }, { 4144, 10, -4 }, { -851, 10, -4 }, { 11469, 10, -4 }, { 26781, 10, -4 }, { -916, 10, -3 }, { 46065, 10, -4 }, { 5279, 10, -4 }, { -31892, 10, -4 }, { -3602, 10, -4 } }, z { { -8962, 10, -4 }, { 21462, 10, -4 }, { 5185, 10, -4 }, { 1896, 10, -4 }, { 534, 10, -4 }, { -6286, 10, -4 }, { 1648, 10, -4 }, { 3404, 10, -4 }, { 3626, 10, -4 }, { -3427, 10, -4 }, { -9766, 10, -4 }, { 4707, 10, -4 }, { -2056, 10, -4 }, { -975, 10, -4 }, { 1674, 10, -4 }, { -2653, 10, -4 }, { 2644, 10, -4 }, { 822, 10, -4 }, { -1682, 10, -4 }, { 966, 10, -4 }, { 8448, 10, -4 }, { -9628, 10, -4 }, { 5645, 10, -4 }, { -12432, 10, -4 }, { -4795, 10, -4 }, { 12222, 10, -4 }, { 494, 10, -4 }, { -7863, 10, -4 }, { -18419, 10, -4 }, { -10119, 10, -4 }, { -1523, 10, -4 }, { 15135, 10, -4 }, { 5488, 10, -4 }, { -4994, 10, -4 }, { 7769, 10, -4 }, { -3045, 10, -4 }, { -1597, 10, -3 }, { 11632, 10, -4 }, { -20652, 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 "0069913600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 815066, 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 { 35521, 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 { "10050765 1 18412263917597746641", "10411042 1 18411983533320241252", "10622 236 17534890897478989138", "10693767 8 18341049704564542998", "114674 6 18187921850045903627", "12107183 9 18270410382849695177", "12166972 35 18131634508726085323", "12516196 113 18410573972388329835", "12553582 1 18339348695651785910", "12788726 201 18116997689113823914", "13009979 54 18060426802748215625", "13533116 47 18269836583623949105", "13631057 29 18263084323603786250", "13673619 4 17846498089438561386", "13690498 29 18260827064907436199", "13911852 28 18411418376223446487", "13955234 65 18125159583318407209", "14068700 675 18131073714540181115", "14251764 30 18342740676191476687", "14767858 380 18114194020816053878", "14931854 50 17894916178825999050", "15042514 8 18123473765224875856", "15475509 35 14835586668691243228", "15927050 60 17908707580674013534", "17492 89 18122064196330913934", "1813 80 18272380749723427085", "18222031 100 18342174471127163107", "19319366 153 17968094248480412530", "19427546 20 18045787788692502292", "20554085 129 12324246122089276116", "20775438 99 18049991483522898275", "21049683 271 18262245511779393676", "21267235 1 18412269410622976334", "22950370 63 18410580543867387411", "23522609 53 18052575189713730273", "23559900 14 17677337246458077183", "249999 5 18197776819868511697", "255183 451 18341896294273619797", "3004659 81 18040154002448637430", "3421961 26 18411135883254830881", "4073 2 17972317593528882379", "46194498 28 17386565894296821333", "465052 167 18343869935110696599", "5309563 4 18411135805776679311", "57527585 21 15071189925997112654", "6058803 2 17537443912613719026", "70251023 43 18411141303498277298", "77188 2 18412265034167774988", "7970288 3 18340767052951812287" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49205, 10, -2 }, { 1549, 10, -2 }, { 457, 10, -2 }, { 112, 10, -2 }, { 1678, 10, -2 }, { 561, 10, -2 }, { -3, 10, -1 }, { -2136, 10, -2 }, { 457, 10, -2 }, { -62, 10, -2 }, { -39, 10, -2 }, { -93, 10, -2 }, { -85, 10, -2 }, { -36, 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 { 1022402, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2849, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 109, 72, 34, 268, 318, 292, 63, 154, 329, 184, 111, 301, 87, 281, 173, 13, 132, 199, 327, 98, 215, 148, 321, 126, 10, 36, 9, 233, 305, 352, 97, 77, 334, 212, 266, 348, 358, 121, 347, 228, 269, 110, 337, 262, 150, 299, 279, 146, 99, 325, 18, 84, 351, 74, 312, 265, 73, 64, 43, 252, 66, 136, 170, 80, 50, 89, 243, 217, 181, 32, 211, 338, 105, 219, 166, 287, 172, 76, 340, 127, 247, 341, 114, 42, 54, 70, 59, 273, 138, 157, 223, 155, 96, 322, 183, 7, 163, 26, 55, 277, 119, 51, 272, 69, 260, 257, 332, 294, 115, 267, 357, 336, 210, 167, 306, 207, 16, 39, 142, 350, 309, 213, 278, 52, 330, 208, 180, 264, 62, 343, 56, 291, 283, 195, 46, 65, 116, 333, 35, 24, 237, 308, 106, 222, 297, 27, 67, 314, 285, 226, 248, 124, 346, 31, 315, 198, 296, 68, 144, 345, 231, 244, 12, 171, 310, 137, 113, 225, 249, 33, 128, 194, 25, 302, 47, 255, 143, 263, 175, 349, 21, 37, 282, 107, 261, 30, 307, 93, 179, 140, 355, 188, 204, 2, 275, 20, 133, 193, 229, 300, 60, 90, 28, 185, 313, 145, 331, 134, 189, 41, 49, 270, 221, 206, 200, 209, 44, 192, 245, 196, 71, 323, 17, 92, 280, 160, 202, 131, 169, 29, 57, 295, 88, 316, 232, 227, 356, 22, 250, 354, 91, 304, 220, 284, 122, 235, 161, 11, 335, 187, 129, 288, 298, 178, 290, 14, 311, 276, 151, 125, 271, 79, 141, 94, 162, 256, 177, 289, 230, 240, 234, 152, 123, 317, 174, 182, 328, 8, 176, 75, 82, 186, 216, 326, 259, 253, 104, 156, 254, 38, 342, 224, 101, 86, 201, 158, 147, 258, 48, 303, 139, 40, 159, 3, 120, 319, 353, 251, 286, 81, 344, 100, 6, 242, 214, 168, 135, 53, 23, 293, 83, 238, 130, 246, 205, 45, 274, 118, 203, 4, 61, 78, 103, 339, 19, 197, 108, 324, 236, 112, 190, 191, 241, 165, 85, 149, 15, 102, 218, 164, 320, 95, 117, 153, 239, 58, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 -0.2", "11 -0.2", "12 0.38", "13 0.54", "14 0.09", "15 0.1", "16 -0.15", "17 0.19", "18 0.1", "19 -0.15", "2 -0.18", "20 0.19", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.1", "27 0.1", "28 0.1", "29 0.1", "3 -0.19", "30 0.1", "33 0.37", "34 0.15", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.19", "5 -0.32", "6 -0.57", "7 -0.39", "8 -0.6", "9 -0.19" } }, { 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 { 76, 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 { "7", "1 1 hydrophobe", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "6 14 15 16 17 19 20 rings", "6 18 21 22 23 24 25 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 3 } } }