PC-Compounds ::= { { id { id cid 1102 }, 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 }, element { n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10 }, aid2 { 5, 7, 19, 9, 26, 27, 10, 28, 29, 5, 6, 11, 12, 13, 14, 9, 15, 16, 8, 17, 18, 10, 20, 21, 22, 23, 24, 25 }, 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 } }, 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 }, conformers { { x { { -6319, 10, -4 }, { 55892, 10, -4 }, { -55584, 10, -4 }, { 1818, 10, -3 }, { 5847, 10, -4 }, { 31069, 10, -4 }, { -18149, 10, -4 }, { -31075, 10, -4 }, { 43794, 10, -4 }, { -43656, 10, -4 }, { 18089, 10, -4 }, { 18013, 10, -4 }, { 6096, 10, -4 }, { 6105, 10, -4 }, { 31218, 10, -4 }, { 30997, 10, -4 }, { -18024, 10, -4 }, { -1816, 10, -3 }, { -6483, 10, -4 }, { -31166, 10, -4 }, { -31207, 10, -4 }, { 43813, 10, -4 }, { 44032, 10, -4 }, { -43832, 10, -4 }, { -43713, 10, -4 }, { 55755, 10, -4 }, { 55958, 10, -4 }, { -55763, 10, -4 }, { -63875, 10, -4 } }, y { { -3844, 10, -4 }, { 3086, 10, -4 }, { -3239, 10, -4 }, { -484, 10, -3 }, { 4191, 10, -4 }, { 3444, 10, -4 }, { 4644, 10, -4 }, { -3547, 10, -4 }, { -505, 10, -3 }, { 5156, 10, -4 }, { -11265, 10, -4 }, { -11439, 10, -4 }, { 1074, 10, -3 }, { 10545, 10, -4 }, { 9958, 10, -4 }, { 10036, 10, -4 }, { 11026, 10, -4 }, { 11228, 10, -4 }, { -9841, 10, -4 }, { -10073, 10, -4 }, { -10126, 10, -4 }, { -115, 10, -2 }, { -1162, 10, -3 }, { 11527, 10, -4 }, { 11688, 10, -4 }, { 929, 10, -3 }, { 9179, 10, -4 }, { -916, 10, -3 }, { 2664, 10, -4 } }, z { { -183, 10, -4 }, { 235, 10, -4 }, { 223, 10, -4 }, { -209, 10, -4 }, { -145, 10, -4 }, { -79, 10, -4 }, { -19, 10, -4 }, { 28, 10, -4 }, { 14, 10, -3 }, { 1, 10, -3 }, { -9103, 10, -4 }, { 8556, 10, -4 }, { -8941, 10, -4 }, { 879, 10, -3 }, { -8912, 10, -4 }, { 8698, 10, -4 }, { 8901, 10, -4 }, { -8795, 10, -4 }, { -8427, 10, -4 }, { 886, 10, -3 }, { -8765, 10, -4 }, { 8995, 10, -4 }, { -8623, 10, -4 }, { -8899, 10, -4 }, { 88, 10, -2 }, { 8323, 10, -4 }, { -7939, 10, -4 }, { -8071, 10, -4 }, { -304, 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 "0000044E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -107224, 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 { 30448, 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 { "11062470 55 18410575080368111622", "14123238 8 18410575080368118132", "15501527 16 18339081480763082873", "17834072 33 18272087244374612476", "17834076 25 18410575084673641410", "20645477 70 18200315407992388726", "20719005 15 18410575080368124613", "20767249 13 18410011030913638027", "22485316 2 18409727356998347194", "23402539 116 18408598163225862429", "366044 4 18333450945434772507", "42788 4 18410855456049537280" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19085, 10, -2 }, { 1266, 10, -2 }, { 77, 10, -2 }, { 59, 10, -2 }, { 22, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -15, 10, -2 }, { -14, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 333254, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1225, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 279, 332, 140, 50, 132, 322, 331, 187, 2, 232, 63, 240, 15, 351, 259, 136, 315, 40, 209, 224, 95, 101, 81, 231, 254, 3, 329, 325, 109, 10, 233, 324, 359, 290, 92, 13, 362, 6, 346, 145, 342, 44, 253, 298, 221, 83, 20, 333, 285, 4, 170, 339, 48, 318, 228, 7, 234, 103, 12, 304, 14, 249, 21, 319, 77, 302, 238, 273, 326, 125, 74, 269, 155, 5, 263, 286, 116, 356, 25, 91, 166, 11, 262, 320, 60, 246, 225, 343, 291, 258, 159, 8, 350, 218, 191, 256, 241, 357, 196, 237, 129, 34, 363, 168, 244, 216, 235, 316, 139, 314, 330, 24, 276, 56, 307, 223, 275, 153, 247, 69, 222, 226, 28, 214, 68, 124, 102, 293, 82, 66, 177, 250, 201, 323, 105, 270, 138, 27, 354, 341, 86, 300, 113, 62, 104, 210, 207, 338, 213, 299, 49, 281, 175, 229, 200, 93, 288, 111, 80, 345, 71, 32, 327, 309, 292, 26, 220, 150, 108, 122, 301, 85, 257, 112, 42, 328, 84, 312, 30, 236, 274, 203, 190, 171, 154, 295, 205, 78, 142, 18, 188, 242, 278, 87, 35, 88, 151, 355, 317, 335, 135, 16, 360, 243, 160, 96, 59, 334, 148, 147, 117, 131, 100, 73, 127, 321, 126, 97, 19, 99, 361, 134, 70, 211, 120, 313, 344, 215, 23, 347, 277, 252, 55, 271, 33, 353, 272, 217, 76, 305, 227, 261, 36, 64, 137, 264, 184, 245, 58, 267, 57, 9, 133, 284, 72, 337, 192, 165, 130, 118, 287, 89, 349, 41, 283, 194, 297, 265, 29, 260, 230, 311, 174, 163, 348, 198, 251, 182, 107, 358, 289, 176, 51, 352, 268, 266, 204, 119, 239, 106, 37, 248, 146, 22, 164, 336, 53, 186, 121, 45, 306, 128, 193, 79, 162, 340, 149, 308, 282, 183, 206, 65, 115, 94, 181, 38, 255, 167, 61, 52, 67, 161, 152, 98, 195, 310, 75, 303, 202, 114, 144, 46, 47, 110, 17, 169, 54, 208, 294, 157, 43, 90, 39, 219, 143, 185, 31, 180, 172, 280, 123, 158, 296, 178, 199, 189, 197, 179, 141, 173, 156, 212 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.9", "10 0.27", "19 0.36", "2 -0.99", "26 0.36", "27 0.36", "28 0.36", "29 0.36", "3 -0.99", "5 0.27", "7 0.27", "9 0.27" } }, { 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 { 7, 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 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor" } } }, count { heavy-atom 10, 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 } } }