PC-Compounds ::= { { id { id cid 516 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 6, 6, 7, 8, 10, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17 }, aid2 { 4, 5, 8, 9, 5, 10, 11, 12, 13, 28, 17, 18, 29, 18, 30, 31, 32, 14, 15, 16, 17, 19, 20, 18, 21, 22, 25, 26, 27, 23, 24 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 15, below 16, 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 }, conformers { { x { { 19631, 10, -4 }, { 34399, 10, -4 }, { -33721, 10, -4 }, { 6738, 10, -4 }, { 27009, 10, -4 }, { -34497, 10, -4 }, { -46346, 10, -4 }, { 13527, 10, -4 }, { 28513, 10, -4 }, { 47256, 10, -4 }, { 40758, 10, -4 }, { 25638, 10, -4 }, { -2426, 10, -3 }, { -13513, 10, -4 }, { -32027, 10, -4 }, { -18231, 10, -4 }, { -2435, 10, -4 }, { -38439, 10, -4 }, { -18238, 10, -4 }, { -8947, 10, -4 }, { -40198, 10, -4 }, { -25461, 10, -4 }, { 2918, 10, -4 }, { -6524, 10, -4 }, { -26135, 10, -4 }, { -11538, 10, -4 }, { -12631, 10, -4 }, { -28931, 10, -4 }, { -38715, 10, -4 }, { 9707, 10, -4 }, { 53006, 10, -4 }, { 45129, 10, -4 } }, y { { -15521, 10, -4 }, { 9594, 10, -4 }, { 17416, 10, -4 }, { -8185, 10, -4 }, { -4028, 10, -4 }, { -19339, 10, -4 }, { -812, 10, -3 }, { -25336, 10, -4 }, { -2236, 10, -3 }, { 4279, 10, -4 }, { 15134, 10, -4 }, { 19297, 10, -4 }, { 12625, 10, -4 }, { 4563, 10, -4 }, { 4418, 10, -4 }, { 24996, 10, -4 }, { -1351, 10, -4 }, { -8085, 10, -4 }, { -3453, 10, -4 }, { 10938, 10, -4 }, { 10353, 10, -4 }, { 1617, 10, -4 }, { 6475, 10, -4 }, { -8481, 10, -4 }, { 31468, 10, -4 }, { 22348, 10, -4 }, { 31066, 10, -4 }, { 22908, 10, -4 }, { -2737, 10, -3 }, { -33943, 10, -4 }, { 10792, 10, -4 }, { 23915, 10, -4 } }, z { { 2214, 10, -4 }, { -1852, 10, -4 }, { 10859, 10, -4 }, { 8605, 10, -4 }, { -6437, 10, -4 }, { -10092, 10, -4 }, { 571, 10, -3 }, { -9105, 10, -4 }, { 12201, 10, -4 }, { 6374, 10, -4 }, { -15641, 10, -4 }, { 5506, 10, -4 }, { 12, 10, -2 }, { 8768, 10, -4 }, { -9231, 10, -4 }, { -5583, 10, -4 }, { 138, 10, -4 }, { -3635, 10, -4 }, { 14604, 10, -4 }, { 16475, 10, -4 }, { -1353, 10, -3 }, { -17555, 10, -4 }, { -529, 10, -3 }, { -7072, 10, -4 }, { -9564, 10, -4 }, { -13824, 10, -4 }, { 1622, 10, -4 }, { 17299, 10, -4 }, { -6359, 10, -4 }, { -6359, 10, -4 }, { 10926, 10, -4 }, { -15663, 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 "0000020400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -234459, 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 { 55934, 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 { "10980938 120 18338518543382878824", "11715629 250 18337391526383742692", "11759241 127 18260268555227668245", "12173636 292 18057885741150651241", "124424 183 11674879987415482335", "128620 24 17989487433014394208", "12932764 1 17970637285524762747", "17349148 13 17603583062369298562", "17492 89 18335979749328172307", "18186145 218 18262803938926153166", "19050596 39 18338233760959441219", "21501502 16 18338515244504961417", "21524375 3 18408886269779894306", "21618674 54 18341891840561448791", "23402539 116 17967806154504696772", "23557571 272 18131362898624738364", "23559900 14 18266446616564525682", "312423 11 18337115566092247155", "474 4 18040441026812809844", "58051976 100 18120655734572071791", "58051976 378 18272646857201917375", "6333272 397 18187087307919993100" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31944, 10, -2 }, { 907, 10, -2 }, { 259, 10, -2 }, { 113, 10, -2 }, { 82, 10, -2 }, { 24, 10, -2 }, { 9, 10, -2 }, { -6, 10, -1 }, { 47, 10, -2 }, { 41, 10, -2 }, { 25, 10, -2 }, { 19, 10, -2 }, { 0, 10, 0 }, { -96, 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 { 590528, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2024, 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, 53, 303, 380, 367, 13, 150, 202, 26, 267, 259, 321, 240, 185, 14, 67, 97, 286, 254, 156, 10, 113, 348, 32, 359, 220, 51, 33, 260, 287, 80, 295, 208, 9, 318, 210, 189, 19, 40, 347, 378, 124, 182, 152, 66, 131, 276, 15, 24, 364, 345, 63, 279, 234, 175, 157, 180, 118, 277, 309, 71, 3, 211, 87, 340, 204, 249, 72, 314, 155, 294, 111, 6, 332, 237, 89, 195, 349, 38, 313, 316, 300, 16, 272, 140, 381, 201, 265, 166, 73, 308, 74, 179, 235, 126, 247, 233, 278, 304, 37, 344, 284, 366, 183, 129, 27, 141, 106, 365, 46, 377, 299, 148, 283, 55, 333, 224, 123, 34, 227, 368, 23, 64, 68, 238, 135, 215, 29, 61, 363, 250, 41, 322, 186, 76, 248, 209, 310, 153, 336, 184, 119, 43, 107, 382, 328, 257, 236, 115, 50, 311, 56, 144, 354, 146, 35, 117, 139, 199, 239, 45, 188, 172, 352, 2, 262, 171, 320, 273, 39, 225, 91, 212, 162, 270, 25, 242, 4, 350, 110, 103, 170, 346, 376, 11, 214, 58, 291, 20, 151, 312, 5, 221, 132, 355, 77, 371, 331, 258, 226, 280, 22, 256, 133, 181, 264, 317, 243, 125, 373, 319, 86, 229, 8, 361, 17, 338, 18, 213, 21, 82, 138, 293, 342, 173, 70, 360, 48, 285, 54, 205, 197, 315, 275, 85, 306, 330, 251, 94, 47, 323, 327, 65, 12, 375, 109, 59, 174, 263, 207, 374, 334, 193, 372, 28, 93, 176, 99, 288, 206, 31, 104, 120, 52, 298, 145, 69, 281, 252, 178, 187, 343, 116, 244, 112, 30, 370, 128, 92, 62, 198, 102, 358, 142, 161, 154, 149, 194, 57, 60, 297, 79, 296, 268, 83, 325, 147, 337, 49, 42, 230, 105, 301, 158, 222, 137, 177, 160, 203, 339, 190, 98, 351, 101, 88, 163, 191, 329, 369, 362, 168, 307, 216, 114, 253, 223, 292, 78, 36, 305, 75, 219, 169, 81, 217, 335, 241, 245, 231, 127, 290, 255, 302, 7, 121, 282, 357, 228, 84, 134, 324, 261, 136, 341, 143, 271, 165, 326, 100, 130, 167, 122, 108, 192, 356, 353, 159, 274, 96, 218, 266, 379, 44, 95, 90, 232, 269, 246, 200, 164, 289, 196 } } } } }, 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 1.51", "10 -0.77", "11 -0.77", "12 -0.7", "13 0.28", "15 0.06", "17 0.28", "18 0.66", "2 1.51", "28 0.4", "29 0.5", "3 -0.68", "30 0.5", "31 0.5", "32 0.5", "4 -0.55", "5 -0.54", "6 -0.65", "7 -0.57", "8 -0.77", "9 -0.7" } }, { 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 { "11", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 3 acceptor", "1 3 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 6 7 18 anion", "4 2 10 11 12 anion" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }