PC-Compounds ::= { { id { id cid 1828813 }, 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 { s, s, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 17, 23, 18, 24, 15, 16, 7, 8, 11, 14, 15, 16, 14, 9, 14, 11, 12, 25, 26, 27, 28, 13, 29, 30, 31, 32, 33, 17, 18, 19, 20, 21, 34, 22, 35, 23, 36, 24, 37, 38, 39 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 { { 28043, 10, -4 }, { 37241, 10, -4 }, { -1148, 10, -4 }, { 9248, 10, -4 }, { -31628, 10, -4 }, { 1751, 10, -4 }, { -21201, 10, -4 }, { -29288, 10, -4 }, { -16156, 10, -4 }, { -5233, 10, -3 }, { -45128, 10, -4 }, { -66393, 10, -4 }, { -73478, 10, -4 }, { -11626, 10, -4 }, { 626, 10, -3 }, { 11271, 10, -4 }, { 19593, 10, -4 }, { 22979, 10, -4 }, { 26124, 10, -4 }, { 23807, 10, -4 }, { 38849, 10, -4 }, { 36864, 10, -4 }, { 4117, 10, -3 }, { 45176, 10, -4 }, { -52895, 10, -4 }, { -46533, 10, -4 }, { -50524, 10, -4 }, { -4422, 10, -3 }, { -723, 10, -2 }, { -65855, 10, -4 }, { -83522, 10, -4 }, { -67986, 10, -4 }, { -74454, 10, -4 }, { 22294, 10, -4 }, { 15725, 10, -4 }, { 45919, 10, -4 }, { 39986, 10, -4 }, { 49944, 10, -4 }, { 55527, 10, -4 } }, y { { -25645, 10, -4 }, { 20324, 10, -4 }, { -17969, 10, -4 }, { 21748, 10, -4 }, { 258, 10, -3 }, { 2256, 10, -4 }, { -481, 10, -3 }, { 152, 10, -2 }, { 16503, 10, -4 }, { -1073, 10, -4 }, { -2948, 10, -4 }, { -7032, 10, -4 }, { -556, 10, -3 }, { 4385, 10, -4 }, { -10772, 10, -4 }, { 13051, 10, -4 }, { -15333, 10, -4 }, { 13626, 10, -4 }, { -12248, 10, -4 }, { 937, 10, -3 }, { -18648, 10, -4 }, { 11667, 10, -4 }, { -26245, 10, -4 }, { 17571, 10, -4 }, { 9608, 10, -4 }, { -5825, 10, -4 }, { 2026, 10, -4 }, { -1357, 10, -3 }, { -2068, 10, -4 }, { -17664, 10, -4 }, { -9875, 10, -4 }, { -10718, 10, -4 }, { 4982, 10, -4 }, { -601, 10, -3 }, { 5028, 10, -4 }, { -17761, 10, -4 }, { 9158, 10, -4 }, { -32125, 10, -4 }, { 20408, 10, -4 } }, z { { 7922, 10, -4 }, { -2135, 10, -4 }, { 8429, 10, -4 }, { -1335, 10, -3 }, { -7639, 10, -4 }, { -2891, 10, -4 }, { -3946, 10, -4 }, { -11131, 10, -4 }, { -9699, 10, -4 }, { 548, 10, -3 }, { -7865, 10, -4 }, { 505, 10, -3 }, { 1842, 10, -3 }, { -54, 10, -2 }, { 1681, 10, -4 }, { -4837, 10, -4 }, { -2498, 10, -4 }, { 4031, 10, -4 }, { -13917, 10, -4 }, { 16828, 10, -4 }, { -14311, 10, -4 }, { 2205, 10, -3 }, { -3057, 10, -4 }, { 12787, 10, -4 }, { 7929, 10, -4 }, { 13495, 10, -4 }, { -16005, 10, -4 }, { -10414, 10, -4 }, { -2736, 10, -4 }, { 2434, 10, -4 }, { 17883, 10, -4 }, { 26362, 10, -4 }, { 21201, 10, -4 }, { -21889, 10, -4 }, { 22571, 10, -4 }, { -22456, 10, -4 }, { 32103, 10, -4 }, { -761, 10, -4 }, { 14072, 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 "001BE7CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 509589, 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 { 30447, 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 { "10165383 225 18271246144551456128", "12035758 1 18270379630678224946", "12507560 40 18342170038757967021", "12596602 18 17917719020100803467", "12730499 353 18341052999115084482", "12778500 126 17489317356029968633", "13140716 1 18123461692188007273", "13533116 47 18131357397214633411", "13540713 4 18264192630760400877", "13955234 65 18341609343604145984", "14863182 85 18410293648657637588", "15081414 286 18412543232136932965", "15475509 84 17559963112682122961", "15536298 74 18341885273371778684", "16994733 274 15410038729583686216", "1813 80 16557919892658553742", "20691752 17 17823134532378683460", "21041028 32 17987795194346221920", "21421861 104 17704071780933916496", "22149856 69 18189637037552981515", "22182313 1 18189877769409885461", "23559900 14 18187644665483175582", "25222932 49 17096077134109428243", "312425 54 18342186579225682995", "3411729 13 18202279238827709840", "404807 78 14130499647992615857", "4093350 32 17632306665394619999", "42630746 31 18411414033520562022", "4340502 62 18342737459223405314", "465052 167 17458335377285607352", "5104073 3 18339077082536957921", "7495541 125 18335703780377715446", "84936 31 17416944202714076910", "8863177 126 18261684735491049451" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46496, 10, -2 }, { 1308, 10, -2 }, { 272, 10, -2 }, { 164, 10, -2 }, { 3061, 10, -2 }, { 75, 10, -2 }, { 5, 10, -1 }, { 188, 10, -2 }, { 546, 10, -2 }, { -473, 10, -2 }, { -7, 10, -2 }, { -28, 10, -2 }, { -35, 10, -2 }, { 176, 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 { 970656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2648, 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, 146, 317, 396, 242, 297, 423, 401, 408, 325, 91, 168, 249, 323, 240, 369, 278, 393, 54, 375, 228, 53, 69, 437, 215, 197, 441, 273, 142, 426, 115, 370, 176, 72, 6, 349, 224, 415, 14, 170, 5, 257, 64, 364, 219, 431, 394, 58, 124, 316, 223, 104, 23, 208, 28, 45, 294, 267, 77, 342, 287, 46, 10, 270, 274, 226, 424, 382, 318, 66, 443, 141, 44, 70, 60, 305, 338, 211, 96, 229, 239, 97, 95, 457, 79, 27, 301, 130, 8, 247, 205, 24, 313, 381, 131, 314, 40, 43, 302, 209, 248, 421, 153, 110, 42, 397, 133, 404, 442, 21, 345, 31, 436, 33, 389, 128, 399, 222, 385, 255, 291, 293, 167, 220, 368, 334, 71, 376, 449, 49, 450, 351, 88, 57, 380, 231, 196, 144, 61, 143, 259, 17, 41, 425, 145, 292, 361, 156, 284, 344, 182, 204, 87, 210, 162, 374, 387, 235, 356, 169, 75, 319, 127, 410, 2, 84, 428, 56, 452, 333, 303, 433, 190, 322, 18, 238, 225, 221, 432, 327, 346, 282, 406, 65, 298, 447, 85, 353, 200, 76, 175, 359, 272, 117, 256, 73, 206, 348, 126, 339, 63, 289, 83, 11, 448, 290, 9, 136, 55, 15, 365, 39, 332, 149, 386, 164, 277, 227, 195, 140, 320, 341, 101, 241, 296, 263, 398, 159, 279, 138, 354, 22, 36, 444, 147, 199, 407, 372, 148, 93, 16, 103, 172, 357, 122, 233, 391, 312, 254, 108, 261, 52, 120, 94, 378, 30, 363, 111, 377, 192, 202, 360, 435, 155, 283, 373, 59, 139, 232, 258, 409, 445, 207, 187, 129, 265, 414, 166, 47, 438, 269, 340, 81, 366, 125, 188, 405, 12, 392, 13, 321, 429, 161, 216, 362, 114, 105, 355, 74, 137, 80, 417, 324, 7, 154, 121, 335, 306, 275, 262, 3, 384, 388, 68, 454, 400, 201, 184, 90, 281, 123, 358, 337, 253, 383, 102, 107, 89, 280, 109, 451, 4, 315, 276, 185, 180, 203, 135, 266, 132, 309, 198, 113, 395, 286, 343, 38, 412, 183, 455, 29, 51, 179, 304, 173, 99, 178, 260, 152, 234, 174, 328, 419, 92, 62, 331, 213, 446, 271, 418, 427, 295, 311, 25, 430, 251, 19, 310, 329, 252, 34, 285, 422, 413, 150, 48, 100, 264, 157, 50, 244, 181, 416, 268, 194, 411, 367, 236, 379, 402, 26, 214, 151, 106, 112, 245, 352, 243, 326, 134, 288, 163, 212, 160, 217, 307, 20, 237, 440, 246, 116, 119, 330, 230, 177, 193, 434, 300, 371, 299, 86, 98, 347, 78, 308, 439, 336, 171, 158, 191, 67, 350, 35, 390, 456, 189, 218, 250, 420, 82, 403, 453, 37, 186, 118, 32, 165 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "11 0.26", "14 0.58", "15 0.71", "16 0.71", "17 -0.05", "18 -0.05", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.11", "24 -0.11", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 0.58", "6 -0.18", "7 -0.71", "8 -0.42", "9 -0.23" } }, { 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 { 8, 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 { "6", "1 13 hydrophobe", "1 3 acceptor", "1 4 acceptor", "5 1 17 19 21 23 rings", "5 2 18 20 22 24 rings", "5 5 7 8 9 14 rings" } } }, count { heavy-atom 24, 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 1 } } }