PC-Compounds ::= { { id { id cid 92007 }, 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 }, element { o, o, o, o, o, o, o, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 9, 11, 10, 12, 8, 32, 13, 33, 14, 34, 15, 35, 16, 36, 9, 10, 17, 18, 19, 20, 21, 13, 22, 23, 14, 24, 25, 15, 26, 16, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 11, bottom 15, below 26, parity any, type tetrahedral }, tetrahedral { center 14, above 5, top 12, bottom 16, below 27, parity any, 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 }, conformers { { x { { 16479, 10, -4 }, { -1746, 10, -3 }, { -12644, 10, -4 }, { 44105, 10, -4 }, { -42595, 10, -4 }, { 41154, 10, -4 }, { -33763, 10, -4 }, { -2513, 10, -4 }, { 6249, 10, -4 }, { -9228, 10, -4 }, { 24891, 10, -4 }, { -23549, 10, -4 }, { 36001, 10, -4 }, { -32634, 10, -4 }, { 30359, 10, -4 }, { -24851, 10, -4 }, { 3407, 10, -4 }, { 10722, 10, -4 }, { 332, 10, -4 }, { -15601, 10, -4 }, { -1752, 10, -4 }, { 18958, 10, -4 }, { 29317, 10, -4 }, { -15843, 10, -4 }, { -29558, 10, -4 }, { 42438, 10, -4 }, { -37819, 10, -4 }, { 24436, 10, -4 }, { 2417, 10, -3 }, { -16885, 10, -4 }, { -20536, 10, -4 }, { -18125, 10, -4 }, { 38429, 10, -4 }, { -48216, 10, -4 }, { 37252, 10, -4 }, { -28519, 10, -4 } }, y { { -11069, 10, -4 }, { -6578, 10, -4 }, { -32343, 10, -4 }, { 10545, 10, -4 }, { 4251, 10, -4 }, { 19091, 10, -4 }, { 28368, 10, -4 }, { -25361, 10, -4 }, { -17987, 10, -4 }, { -15695, 10, -4 }, { -3802, 10, -4 }, { 2878, 10, -4 }, { 3081, 10, -4 }, { 12138, 10, -4 }, { 12777, 10, -4 }, { 19705, 10, -4 }, { -32654, 10, -4 }, { -25216, 10, -4 }, { -10981, 10, -4 }, { -21376, 10, -4 }, { -1022, 10, -3 }, { 3599, 10, -4 }, { -10599, 10, -4 }, { 8692, 10, -4 }, { -2517, 10, -4 }, { -4264, 10, -4 }, { 19108, 10, -4 }, { 20639, 10, -4 }, { 7624, 10, -4 }, { 25743, 10, -4 }, { 12887, 10, -4 }, { -25729, 10, -4 }, { 17107, 10, -4 }, { 10324, 10, -4 }, { 25213, 10, -4 }, { 33067, 10, -4 } }, z { { 1205, 10, -4 }, { -4316, 10, -4 }, { 5451, 10, -4 }, { 11364, 10, -4 }, { 1568, 10, -4 }, { -14848, 10, -4 }, { 12647, 10, -4 }, { -1824, 10, -4 }, { 8218, 10, -4 }, { -11515, 10, -4 }, { 10104, 10, -4 }, { -12988, 10, -4 }, { 2257, 10, -4 }, { -4981, 10, -4 }, { -8045, 10, -4 }, { 5703, 10, -4 }, { -7454, 10, -4 }, { 15154, 10, -4 }, { 14243, 10, -4 }, { -18399, 10, -4 }, { -17368, 10, -4 }, { 15622, 10, -4 }, { 17491, 10, -4 }, { -18182, 10, -4 }, { -20407, 10, -4 }, { -2703, 10, -4 }, { -11656, 10, -4 }, { -3244, 10, -4 }, { -15454, 10, -4 }, { 1247, 10, -4 }, { 13104, 10, -4 }, { 10014, 10, -4 }, { 15757, 10, -4 }, { 6678, 10, -4 }, { -21317, 10, -4 }, { 19354, 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 "0001676700000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 322023, 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 { 60928, 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 { "10681291 71 18411429392355397428", "12173636 292 18342450452481947815", "13618510 140 18339355279941723405", "13764800 53 18336264634387115915", "13828863 39 14709212234300443396", "14123250 116 18337393871504653004", "14123255 52 18340761563808677016", "14123260 362 18410577314099440568", "14787075 74 18337385037474317327", "15342168 16 18334013861365792957", "1741750 31 18411693318396520962", "1798214 55 18411975845418581988", "18785283 64 18191310381516598962", "19107657 9 18411421678673339572", "20539926 19 18410009927392081060", "20671657 1 18195805163459845319", "21524375 3 18340195306799308343", "22182937 141 18337672017807459954", "22849341 161 17677596606991118152", "235170 7 15554147264291378556", "23557571 272 17272841258941284718", "2637199 183 18341343179869152438", "474 4 18264206911774118229" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28819, 10, -2 }, { 803, 10, -2 }, { 324, 10, -2 }, { 129, 10, -2 }, { 316, 10, -2 }, { 119, 10, -2 }, { 15, 10, -2 }, { -719, 10, -2 }, { -38, 10, -2 }, { -151, 10, -2 }, { -55, 10, -2 }, { 29, 10, -2 }, { -42, 10, -2 }, { -147, 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 { 538542, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1795, 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 { 9, 1, 161, 132, 26, 375, 134, 293, 335, 79, 151, 347, 259, 146, 170, 193, 23, 392, 180, 122, 370, 365, 225, 274, 289, 206, 298, 360, 140, 99, 336, 339, 349, 348, 155, 24, 268, 188, 374, 297, 232, 271, 288, 384, 237, 183, 278, 228, 324, 242, 120, 21, 92, 203, 22, 108, 332, 245, 58, 185, 76, 90, 318, 284, 279, 220, 290, 87, 243, 342, 317, 104, 302, 334, 136, 5, 178, 222, 283, 110, 270, 195, 257, 233, 352, 376, 204, 103, 37, 77, 287, 264, 173, 390, 32, 280, 127, 380, 198, 141, 269, 85, 350, 175, 16, 194, 124, 340, 261, 81, 53, 115, 163, 275, 36, 250, 131, 176, 145, 356, 52, 209, 17, 294, 307, 285, 247, 331, 260, 341, 296, 133, 353, 158, 29, 44, 262, 235, 216, 215, 83, 338, 143, 169, 138, 191, 251, 238, 325, 378, 61, 320, 135, 8, 371, 258, 221, 102, 282, 6, 300, 217, 162, 327, 55, 60, 218, 38, 366, 224, 385, 255, 386, 357, 80, 361, 267, 286, 207, 113, 111, 379, 295, 50, 256, 43, 362, 337, 57, 244, 96, 372, 200, 157, 107, 364, 62, 388, 150, 329, 70, 345, 66, 309, 123, 367, 381, 301, 25, 199, 277, 105, 78, 165, 174, 314, 359, 69, 148, 75, 326, 328, 30, 65, 299, 308, 312, 154, 304, 164, 246, 219, 14, 190, 182, 358, 184, 330, 13, 311, 153, 346, 42, 306, 46, 114, 321, 229, 276, 344, 128, 129, 248, 391, 71, 10, 40, 333, 11, 234, 249, 116, 211, 263, 72, 210, 171, 126, 121, 315, 239, 144, 119, 159, 214, 186, 322, 68, 2, 363, 291, 316, 125, 49, 181, 351, 98, 179, 149, 189, 313, 106, 160, 86, 197, 7, 292, 56, 192, 303, 130, 67, 310, 355, 202, 28, 19, 389, 63, 112, 3, 305, 167, 168, 142, 201, 166, 212, 383, 393, 223, 137, 31, 4, 205, 20, 387, 12, 241, 156, 39, 88, 373, 45, 15, 265, 213, 236, 47, 354, 93, 273, 368, 254, 41, 252, 226, 100, 118, 33, 377, 208, 94, 227, 95, 139, 109, 319, 64, 177, 152, 54, 27, 34, 323, 196, 231, 240, 369, 51, 35, 382, 89, 281, 48, 73, 266, 18, 101, 172, 82, 272, 59, 74, 187, 230, 84, 147, 91, 343, 117, 97, 253 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.28", "2 -0.56", "3 -0.68", "32 0.4", "33 0.4", "34 0.4", "35 0.4", "36 0.4", "4 -0.68", "5 -0.68", "6 -0.68", "7 -0.68", "8 0.28", "9 0.28" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }