PC-Compounds ::= { { id { id cid 479 }, 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, 40 }, element { s, o, o, o, o, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18 }, aid2 { 18, 40, 9, 31, 10, 34, 13, 16, 13, 14, 28, 16, 17, 35, 9, 10, 11, 12, 13, 19, 20, 21, 22, 23, 24, 25, 26, 27, 15, 29, 30, 16, 32, 33, 18, 36, 37, 38, 39 }, order { single, single, single, single, single, single, double, double, 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 9, above 2, top 8, bottom 13, below 19, 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, 37, 38, 39, 40 }, conformers { { x { { -35675, 10, -4 }, { 38932, 10, -4 }, { 20804, 10, -4 }, { 186, 10, -2 }, { -20552, 10, -4 }, { 5581, 10, -4 }, { -33944, 10, -4 }, { 22773, 10, -4 }, { 25705, 10, -4 }, { 23485, 10, -4 }, { 8957, 10, -4 }, { 33389, 10, -4 }, { 16379, 10, -4 }, { -4478, 10, -4 }, { -16049, 10, -4 }, { -235, 10, -2 }, { -42704, 10, -4 }, { -37701, 10, -4 }, { 25294, 10, -4 }, { 33393, 10, -4 }, { 16069, 10, -4 }, { 7926, 10, -4 }, { 736, 10, -3 }, { 864, 10, -4 }, { 31331, 10, -4 }, { 3356, 10, -3 }, { 43443, 10, -4 }, { 4519, 10, -4 }, { -8034, 10, -4 }, { 156, 10, -4 }, { 39366, 10, -4 }, { -23207, 10, -4 }, { -1236, 10, -3 }, { 21362, 10, -4 }, { -35549, 10, -4 }, { -52574, 10, -4 }, { -43752, 10, -4 }, { -28, 10, -1 }, { -44736, 10, -4 }, { -31331, 10, -4 } }, y { { 26476, 10, -4 }, { -793, 10, -3 }, { 29149, 10, -4 }, { -16097, 10, -4 }, { -1083, 10, -3 }, { -18849, 10, -4 }, { -3993, 10, -4 }, { 9921, 10, -4 }, { -5365, 10, -4 }, { 15178, 10, -4 }, { 13144, 10, -4 }, { 17311, 10, -4 }, { -13876, 10, -4 }, { -27379, 10, -4 }, { -19424, 10, -4 }, { -11066, 10, -4 }, { 4634, 10, -4 }, { 18995, 10, -4 }, { -8877, 10, -4 }, { 13598, 10, -4 }, { 10231, 10, -4 }, { 8818, 10, -4 }, { 23946, 10, -4 }, { 92, 10, -2 }, { 2806, 10, -3 }, { 13469, 10, -4 }, { 1613, 10, -3 }, { -16402, 10, -4 }, { -34066, 10, -4 }, { -33509, 10, -4 }, { -5843, 10, -4 }, { -26324, 10, -4 }, { -12666, 10, -4 }, { 31812, 10, -4 }, { -4773, 10, -4 }, { 4217, 10, -4 }, { 595, 10, -4 }, { 19382, 10, -4 }, { 25101, 10, -4 }, { 38417, 10, -4 } }, z { { -11558, 10, -4 }, { 639, 10, -4 }, { -10398, 10, -4 }, { -15196, 10, -4 }, { 14231, 10, -4 }, { 3811, 10, -4 }, { -3469, 10, -4 }, { 4681, 10, -4 }, { 5284, 10, -4 }, { -9867, 10, -4 }, { 10713, 10, -4 }, { 13176, 10, -4 }, { -3307, 10, -4 }, { -2088, 10, -4 }, { -7975, 10, -4 }, { 2313, 10, -4 }, { 4113, 10, -4 }, { 4895, 10, -4 }, { 15663, 10, -4 }, { -14235, 10, -4 }, { -16215, 10, -4 }, { 20728, 10, -4 }, { 11635, 10, -4 }, { 4482, 10, -4 }, { 13741, 10, -4 }, { 23439, 10, -4 }, { 8987, 10, -4 }, { 13611, 10, -4 }, { 5824, 10, -4 }, { -9892, 10, -4 }, { -8839, 10, -4 }, { -12593, 10, -4 }, { -15788, 10, -4 }, { -19733, 10, -4 }, { -1347, 10, -3 }, { -629, 10, -4 }, { 14245, 10, -4 }, { 9961, 10, -4 }, { 10639, 10, -4 }, { -7268, 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 "000001DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 26559, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4568, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 17834112326842063093", "11221954 11 18334864943400209697", "11615756 256 18409455799422824413", "13618510 140 18337956804414997789", "14026960 21 18336275604303068195", "14251764 38 18262230024607580245", "14957384 54 17749936783463916005", "17093844 170 17758666759311598652", "18186145 218 18270403759466493295", "18219364 16 18340216180856909691", "20621476 13 17901938652529424941", "21475661 188 17969779671235829565", "21524375 3 18413670218981718263", "22749437 52 18412256229769193489", "23419403 2 16689586280629250778", "238 59 17687145761871877029", "3524813 1 18338513041456043133", "54672768 99 18191022305280513141" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34084, 10, -2 }, { 761, 10, -2 }, { 341, 10, -2 }, { 127, 10, -2 }, { 455, 10, -2 }, { 43, 10, -2 }, { 7, 10, -2 }, { 423, 10, -2 }, { -42, 10, -2 }, { 46, 10, -2 }, { 88, 10, -2 }, { -19, 10, -2 }, { 39, 10, -2 }, { 74, 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 { 643094, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2137, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 307, 226, 161, 19, 181, 231, 39, 26, 343, 342, 168, 286, 4, 253, 100, 114, 20, 156, 241, 370, 321, 201, 339, 194, 277, 45, 219, 227, 311, 281, 47, 215, 229, 260, 24, 239, 72, 115, 34, 49, 48, 213, 189, 40, 92, 191, 274, 234, 337, 317, 284, 62, 320, 297, 369, 7, 323, 35, 218, 42, 130, 232, 364, 163, 206, 197, 340, 279, 124, 363, 123, 41, 107, 169, 105, 316, 122, 179, 8, 362, 198, 306, 32, 109, 288, 91, 228, 248, 137, 264, 263, 117, 207, 76, 193, 303, 159, 140, 258, 120, 190, 310, 53, 86, 287, 344, 291, 348, 185, 87, 103, 143, 367, 257, 29, 240, 212, 347, 374, 276, 166, 148, 13, 290, 326, 96, 133, 187, 66, 134, 112, 216, 110, 192, 165, 65, 204, 302, 251, 119, 315, 139, 10, 164, 332, 85, 271, 322, 301, 176, 225, 356, 173, 266, 14, 81, 220, 160, 144, 158, 38, 54, 236, 102, 295, 64, 330, 377, 358, 184, 324, 89, 90, 77, 3, 314, 16, 46, 80, 69, 214, 121, 200, 359, 268, 246, 171, 61, 335, 22, 349, 126, 131, 233, 292, 155, 104, 346, 230, 338, 252, 149, 275, 9, 300, 147, 18, 27, 167, 209, 82, 141, 196, 44, 116, 145, 37, 56, 244, 328, 152, 293, 199, 59, 15, 313, 278, 188, 75, 6, 371, 272, 285, 68, 357, 238, 2, 208, 58, 30, 182, 222, 355, 153, 282, 261, 129, 354, 127, 63, 111, 12, 289, 52, 327, 78, 132, 60, 243, 25, 325, 333, 341, 265, 73, 138, 269, 205, 142, 254, 375, 135, 94, 259, 353, 298, 294, 262, 280, 372, 71, 360, 312, 224, 57, 352, 368, 151, 21, 98, 170, 221, 99, 318, 329, 146, 186, 203, 5, 128, 177, 23, 43, 51, 125, 108, 88, 97, 195, 365, 245, 319, 249, 273, 50, 11, 154, 210, 309, 172, 162, 74, 299, 283, 150, 270, 376, 174, 178, 331, 70, 373, 33, 345, 101, 95, 237, 305, 242, 113, 235, 304, 202, 183, 118, 55, 28, 361, 93, 83, 106, 211, 157, 308, 256, 336, 31, 351, 217, 247, 17, 67, 223, 36, 296, 180, 366, 334, 84, 250, 255, 267, 175, 350, 136, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.41", "10 0.28", "13 0.57", "14 0.3", "15 0.06", "16 0.57", "17 0.3", "18 0.23", "2 -0.68", "28 0.37", "3 -0.68", "31 0.4", "34 0.4", "35 0.37", "4 -0.57", "40 0.18", "5 -0.57", "6 -0.73", "7 -0.73", "9 0.34" } }, { 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 { "9", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 8 11 12 hydrophobe" } } }, 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 4 } } }