PC-Compounds ::= { { id { id cid 4631 }, 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, 41, 42 }, element { o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19 }, aid2 { 8, 11, 6, 33, 12, 17, 5, 7, 24, 6, 20, 21, 8, 22, 9, 10, 23, 25, 26, 27, 28, 29, 30, 31, 32, 12, 13, 14, 15, 34, 16, 35, 16, 36, 37, 18, 38, 39, 19, 40, 41, 42 }, 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, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 5, bottom 8, below 22, 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, 41, 42 }, conformers { { x { { -1533, 10, -4 }, { -20783, 10, -4 }, { 1658, 10, -3 }, { -3029, 10, -3 }, { -26648, 10, -4 }, { -24692, 10, -4 }, { -31536, 10, -4 }, { -1405, 10, -3 }, { -18334, 10, -4 }, { -3584, 10, -3 }, { 7258, 10, -4 }, { 16309, 10, -4 }, { 7028, 10, -4 }, { 25215, 10, -4 }, { 15934, 10, -4 }, { 25027, 10, -4 }, { 2914, 10, -3 }, { 29819, 10, -4 }, { 31396, 10, -4 }, { -17334, 10, -4 }, { -34389, 10, -4 }, { -34168, 10, -4 }, { -39337, 10, -4 }, { -39063, 10, -4 }, { -13054, 10, -4 }, { -1721, 10, -3 }, { -18511, 10, -4 }, { -9831, 10, -4 }, { -16412, 10, -4 }, { -4541, 10, -3 }, { -37107, 10, -4 }, { -28418, 10, -4 }, { -27871, 10, -4 }, { 358, 10, -4 }, { 32247, 10, -4 }, { 15835, 10, -4 }, { 31922, 10, -4 }, { 3757, 10, -3 }, { 30099, 10, -4 }, { 29016, 10, -4 }, { 31835, 10, -4 }, { 32267, 10, -4 } }, y { { -7351, 10, -4 }, { 3011, 10, -4 }, { 8653, 10, -4 }, { 1149, 10, -4 }, { 7023, 10, -4 }, { -3597, 10, -4 }, { 1141, 10, -3 }, { -13962, 10, -4 }, { 18889, 10, -4 }, { 4957, 10, -4 }, { -12871, 10, -4 }, { -4812, 10, -4 }, { -26619, 10, -4 }, { -10561, 10, -4 }, { -32365, 10, -4 }, { -24336, 10, -4 }, { 15206, 10, -4 }, { 26727, 10, -4 }, { 39449, 10, -4 }, { 12755, 10, -4 }, { 14075, 10, -4 }, { -875, 10, -3 }, { 18592, 10, -4 }, { -3962, 10, -4 }, { -21086, 10, -4 }, { -19327, 10, -4 }, { 24944, 10, -4 }, { 12025, 10, -4 }, { 25879, 10, -4 }, { -261, 10, -4 }, { 12531, 10, -4 }, { -2295, 10, -4 }, { 9239, 10, -4 }, { -33286, 10, -4 }, { -4663, 10, -4 }, { -43098, 10, -4 }, { -28811, 10, -4 }, { 8636, 10, -4 }, { 18501, 10, -4 }, { 24531, 10, -4 }, { 47382, 10, -4 }, { 42174, 10, -4 } }, z { { -13375, 10, -4 }, { -30557, 10, -4 }, { 354, 10, -4 }, { 5181, 10, -4 }, { -7641, 10, -4 }, { -18487, 10, -4 }, { 15444, 10, -4 }, { -14953, 10, -4 }, { 17077, 10, -4 }, { 28579, 10, -4 }, { -4447, 10, -4 }, { 2391, 10, -4 }, { -2311, 10, -4 }, { 11458, 10, -4 }, { 6757, 10, -4 }, { 1364, 10, -3 }, { 2003, 10, -4 }, { -7464, 10, -4 }, { -3649, 10, -4 }, { -7156, 10, -4 }, { -1094, 10, -3 }, { -2046, 10, -3 }, { 12609, 10, -4 }, { 4251, 10, -4 }, { -2323, 10, -3 }, { -5924, 10, -4 }, { 26217, 10, -4 }, { 1793, 10, -3 }, { 8879, 10, -4 }, { 27463, 10, -4 }, { 36391, 10, -4 }, { 32107, 10, -4 }, { -32912, 10, -4 }, { -769, 10, -3 }, { 17264, 10, -4 }, { 8415, 10, -4 }, { 2074, 10, -3 }, { -501, 10, -4 }, { 12414, 10, -4 }, { -18079, 10, -4 }, { -11032, 10, -4 }, { 6811, 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 "0000121700000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 462179, 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 { 45679, 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 { "10291535 26 17408810264568551416", "10366900 7 17386559142365644759", "11640471 11 17917983945639672147", "12156800 1 16319846255704869209", "12403259 327 17610645028519038009", "13009979 54 17915997128033984846", "13965767 371 16837401303884161995", "14123250 116 17911808173489565976", "14468879 13 17460567399086189829", "14713325 29 17342399684687495766", "14787075 74 17837492221607786551", "15534591 1 18057055819944912508", "17357990 137 17988642943528105038", "20510252 161 17398098839364442750", "20739085 24 18267578001820007474", "20905425 154 15979987095784841587", "21756936 100 18055934318380415552", "22182937 141 17689725576796198132", "23419403 2 17530967938953757192", "2803657 2 17916564501729523761", "31174 14 18116449063049940073", "3797600 57 17916045588524090827", "394222 165 17536273202669122352", "4175511 71 18051415067622926606", "469060 322 16883285478709839713", "539174 4 18411979152490821540", "568465 68 17461160941817567907", "6992083 37 17769072571747893751", "8988823 20 18262536801404806665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36842, 10, -2 }, { 615, 10, -2 }, { 396, 10, -2 }, { 241, 10, -2 }, { 218, 10, -2 }, { 124, 10, -2 }, { 3, 10, -1 }, { 398, 10, -2 }, { -214, 10, -2 }, { -56, 10, -1 }, { -38, 10, -2 }, { 325, 10, -2 }, { 1, 10, -1 }, { -225, 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 { 733526, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2194, 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 { 5, 40, 125, 23, 65, 34, 109, 183, 264, 241, 211, 165, 89, 42, 291, 20, 289, 294, 286, 280, 16, 274, 273, 261, 147, 299, 156, 275, 50, 272, 301, 193, 149, 195, 231, 12, 284, 198, 232, 145, 133, 99, 79, 26, 161, 265, 31, 128, 167, 252, 152, 236, 97, 41, 262, 116, 234, 150, 201, 256, 53, 196, 74, 110, 281, 244, 177, 98, 77, 191, 199, 240, 119, 59, 249, 101, 188, 253, 114, 285, 47, 237, 277, 246, 129, 103, 82, 80, 45, 213, 258, 126, 180, 200, 48, 73, 76, 144, 174, 64, 62, 17, 226, 91, 38, 197, 194, 222, 61, 220, 63, 162, 212, 217, 186, 51, 176, 297, 66, 83, 43, 270, 85, 263, 151, 52, 57, 239, 166, 68, 120, 269, 112, 71, 155, 138, 189, 248, 192, 141, 171, 6, 32, 72, 95, 81, 136, 96, 118, 187, 2, 170, 21, 139, 250, 243, 58, 214, 255, 247, 107, 181, 84, 70, 11, 28, 233, 3, 283, 78, 206, 22, 268, 54, 75, 216, 100, 111, 279, 225, 102, 9, 235, 203, 25, 69, 205, 164, 210, 172, 132, 271, 168, 55, 123, 267, 300, 115, 202, 282, 207, 92, 39, 154, 90, 251, 276, 127, 10, 173, 238, 88, 278, 298, 27, 160, 49, 122, 44, 227, 124, 159, 29, 7, 14, 146, 108, 293, 106, 60, 19, 292, 158, 184, 37, 135, 178, 117, 215, 229, 157, 130, 219, 242, 163, 148, 8, 182, 56, 179, 93, 134, 15, 1, 218, 4, 259, 254, 113, 18, 288, 257, 290, 175, 224, 46, 296, 105, 36, 230, 260, 266, 13, 104, 221, 137, 33, 131, 245, 142, 121, 208, 223, 287, 190, 209, 153, 67, 295, 204, 143, 24, 185, 35, 94, 228, 87, 169, 86, 30, 140 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.36", "11 0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.42", "18 -0.29", "19 -0.3", "2 -0.68", "24 0.36", "3 -0.36", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "5 0.27", "6 0.28", "7 0.27", "8 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 { 9, 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 { "9", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 7 9 10 hydrophobe", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 19, 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 } } }