PC-Compounds ::= { { id { id cid 5312 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 11, 11, 11 }, aid2 { 7, 10, 21, 9, 10, 6, 7, 12, 13, 10, 14, 15, 8, 9, 16, 17, 11, 18, 19, 20 }, order { double, single, single, double, double, 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 }, conformers { { x { { 584, 10, -3 }, { -41536, 10, -4 }, { 2439, 10, -3 }, { -29883, 10, -4 }, { -5439, 10, -4 }, { -18322, 10, -4 }, { 6511, 10, -4 }, { 19638, 10, -4 }, { 27946, 10, -4 }, { -30185, 10, -4 }, { 4104, 10, -3 }, { -6815, 10, -4 }, { -3006, 10, -4 }, { -20626, 10, -4 }, { -17054, 10, -4 }, { 25453, 10, -4 }, { 17603, 10, -4 }, { 46089, 10, -4 }, { 47443, 10, -4 }, { 39191, 10, -4 }, { -49268, 10, -4 } }, y { { -1992, 10, -3 }, { -1983, 10, -4 }, { 4882, 10, -4 }, { 15391, 10, -4 }, { 881, 10, -4 }, { -5416, 10, -4 }, { -853, 10, -3 }, { -3027, 10, -4 }, { 399, 10, -3 }, { 3927, 10, -4 }, { 9805, 10, -4 }, { 3976, 10, -4 }, { 98, 10, -2 }, { -14446, 10, -4 }, { -8242, 10, -4 }, { -11377, 10, -4 }, { 3931, 10, -4 }, { 14686, 10, -4 }, { 1819, 10, -4 }, { 17228, 10, -4 }, { 4026, 10, -4 } }, z { { -112, 10, -3 }, { -4808, 10, -4 }, { -13631, 10, -4 }, { 4021, 10, -4 }, { 4016, 10, -4 }, { -1212, 10, -4 }, { 3489, 10, -4 }, { 8613, 10, -4 }, { -1888, 10, -4 }, { -233, 10, -4 }, { 2752, 10, -4 }, { 14441, 10, -4 }, { -1867, 10, -4 }, { 4558, 10, -4 }, { -11725, 10, -4 }, { 12672, 10, -4 }, { 16816, 10, -4 }, { -5631, 10, -4 }, { 6577, 10, -4 }, { 10556, 10, -4 }, { -4235, 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 "000014C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 87085, 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 { 30507, 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 { "10149128 111 18259990370232842021", "10219947 1 17458343026685262046", "114248 4 16343702170566820320", "12162725 195 18040715840184454913", "12346645 44 18411135822734729721", "12932764 1 17274808135251706547", "14325111 11 18411136935252715058", "14390081 3 18412545396820971033", "14897335 6 18335416880915260802", "15775835 57 18334573568518581088", "170605 34 18333449820116183778", "18186145 218 17917445223807751008", "20281407 28 11527951135998688290", "20671657 53 13614251390562293648", "21293036 1 17704353294391142409", "21499 59 18408316709286378495", "21524375 3 18333447668553794218", "22169311 14 13551190000146032877", "22485316 2 9655579599767840992", "23402539 116 18131624604484014444", "23552423 10 18123750851283060811", "3248919 1 18260827056043376475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2029, 10, -1 }, { 715, 10, -2 }, { 13, 10, -1 }, { 86, 10, -2 }, { 156, 10, -2 }, { 28, 10, -2 }, { -11, 10, -2 }, { -291, 10, -2 }, { -53, 10, -2 }, { 5, 10, -2 }, { 5, 10, -2 }, { -41, 10, -2 }, { -6, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 385586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1241, 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, 171, 268, 296, 175, 197, 121, 128, 266, 259, 5, 30, 41, 144, 70, 62, 126, 264, 6, 49, 273, 31, 289, 279, 138, 216, 92, 228, 270, 125, 82, 290, 169, 13, 163, 292, 213, 262, 141, 274, 51, 291, 3, 86, 269, 185, 252, 118, 207, 57, 249, 2, 32, 19, 241, 115, 245, 196, 10, 229, 157, 143, 204, 18, 293, 89, 67, 14, 74, 235, 288, 140, 227, 136, 247, 148, 239, 272, 71, 145, 120, 180, 219, 251, 260, 100, 200, 97, 217, 42, 162, 281, 256, 287, 54, 61, 116, 177, 93, 282, 170, 22, 294, 28, 210, 110, 248, 45, 193, 95, 113, 202, 55, 295, 111, 46, 156, 165, 212, 267, 230, 240, 280, 53, 149, 158, 258, 85, 205, 50, 214, 44, 40, 278, 137, 66, 222, 107, 142, 246, 29, 257, 233, 167, 96, 101, 132, 236, 38, 178, 159, 90, 276, 134, 33, 64, 109, 223, 39, 176, 190, 58, 20, 182, 242, 16, 244, 172, 254, 186, 146, 215, 203, 155, 21, 168, 188, 286, 129, 179, 263, 152, 127, 11, 78, 81, 94, 133, 237, 285, 114, 60, 238, 91, 184, 104, 135, 231, 271, 87, 164, 105, 69, 99, 65, 12, 103, 160, 218, 117, 189, 187, 80, 221, 243, 232, 297, 24, 201, 181, 27, 151, 17, 35, 161, 139, 112, 226, 173, 108, 255, 234, 225, 119, 75, 15, 174, 209, 147, 153, 166, 253, 63, 34, 52, 198, 199, 47, 77, 25, 56, 220, 275, 26, 194, 102, 250, 9, 265, 150, 37, 206, 192, 154, 283, 208, 183, 59, 130, 73, 277, 211, 261, 72, 23, 43, 48, 79, 106, 191, 284, 224, 36, 83, 7, 98, 68, 123, 8, 88, 76, 195, 131, 4, 84, 122, 124 } } } } }, 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 -0.57", "10 0.66", "11 0.06", "2 -0.65", "21 0.5", "3 -0.57", "4 -0.57", "5 0.06", "6 0.06", "7 0.45", "8 0.12", "9 0.45" } }, { 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 { 5, 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 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 anion", "3 2 4 10 anion" } } }, count { heavy-atom 11, 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 8 } } }