PC-Compounds ::= { { id { id cid 5350 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { s, s, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 3, 7, 9, 10, 8, 10, 6, 7, 11, 12, 8, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, order { double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 3, top 7, bottom 9, below -1, 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 }, conformers { { x { { -31196, 10, -4 }, { 48934, 10, -4 }, { -28644, 10, -4 }, { 23198, 10, -4 }, { -5119, 10, -4 }, { 4889, 10, -4 }, { -19508, 10, -4 }, { 19225, 10, -4 }, { -45921, 10, -4 }, { 34141, 10, -4 }, { -4403, 10, -4 }, { -2428, 10, -4 }, { 2173, 10, -4 }, { 4253, 10, -4 }, { -22463, 10, -4 }, { -20449, 10, -4 }, { 25804, 10, -4 }, { 19932, 10, -4 }, { -47337, 10, -4 }, { -54583, 10, -4 }, { -44858, 10, -4 } }, y { { -5263, 10, -4 }, { -9856, 10, -4 }, { -17904, 10, -4 }, { -1561, 10, -4 }, { 4017, 10, -4 }, { 14566, 10, -4 }, { 7198, 10, -4 }, { 11272, 10, -4 }, { 2512, 10, -4 }, { -4981, 10, -4 }, { 3186, 10, -4 }, { -5821, 10, -4 }, { 24367, 10, -4 }, { 1533, 10, -3 }, { 16898, 10, -4 }, { 7643, 10, -4 }, { 19312, 10, -4 }, { 10968, 10, -4 }, { 12382, 10, -4 }, { -3747, 10, -4 }, { 3409, 10, -4 } }, z { { 5207, 10, -4 }, { 2115, 10, -4 }, { -2397, 10, -4 }, { -3776, 10, -4 }, { 2895, 10, -4 }, { -2001, 10, -4 }, { -1029, 10, -4 }, { 2038, 10, -4 }, { -1841, 10, -4 }, { -121, 10, -3 }, { 13816, 10, -4 }, { -1142, 10, -4 }, { 2093, 10, -4 }, { -12927, 10, -4 }, { 3105, 10, -4 }, { -1193, 10, -3 }, { -1523, 10, -4 }, { 12995, 10, -4 }, { 2622, 10, -4 }, { 433, 10, -4 }, { -12679, 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 "000014E600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 38447, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15228, 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 { "100836 57 9943518635693178586", "10149128 111 10303810995054525714", "114248 4 14996290218944332498", "12346645 44 9871753481214027908", "12555020 224 18410564098917971199", "12815109 37 18410009927465778130", "12932764 1 16805869797528345449", "13081056 2 8286197253943780434", "14251710 61 18189624997831638363", "14251731 8 18334293132918610029", "14252887 29 17561089064560738310", "14390081 3 9079127643599657185", "177051 138 18343585169792897632", "17834072 8 18187076235826626701", "18186145 218 15647333090932467805", "20201158 50 18412549794735853583", "20645477 70 18411138051807101030", "20767249 213 11383823866232602379", "20828058 44 18272933804272671146", "20871998 22 18058459716258254292", "21119208 17 15791736291041140842", "21293036 1 13695589957406756380", "22485316 2 18408602569704045760", "23402539 116 18059569162441272021", "3248919 1 16844748524412604057", "449060 50 10447928377700394801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20264, 10, -2 }, { 983, 10, -2 }, { 144, 10, -2 }, { 69, 10, -2 }, { 261, 10, -2 }, { 11, 10, -2 }, { -4, 10, -2 }, { 406, 10, -2 }, { -3, 10, -2 }, { -1, 10, -1 }, { 5, 10, -2 }, { -5, 10, -2 }, { 2, 10, -2 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 348488, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1357, 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 { 2, 261, 235, 242, 111, 233, 165, 45, 62, 262, 7, 234, 218, 4, 70, 198, 83, 203, 93, 264, 41, 51, 159, 286, 272, 128, 164, 101, 88, 265, 251, 48, 192, 183, 96, 208, 273, 97, 207, 16, 206, 285, 42, 180, 22, 287, 163, 280, 56, 151, 169, 222, 32, 188, 55, 77, 284, 288, 69, 71, 123, 247, 189, 90, 267, 85, 176, 155, 254, 185, 99, 196, 28, 211, 282, 201, 30, 140, 231, 200, 79, 122, 6, 129, 255, 193, 40, 232, 283, 219, 253, 19, 35, 156, 23, 94, 281, 47, 9, 236, 66, 199, 160, 277, 109, 60, 202, 152, 223, 259, 170, 54, 216, 27, 257, 245, 215, 58, 108, 204, 205, 130, 25, 50, 57, 238, 224, 270, 143, 14, 11, 104, 133, 52, 248, 186, 102, 136, 173, 110, 20, 274, 98, 237, 269, 258, 5, 134, 44, 81, 276, 187, 112, 37, 18, 137, 46, 91, 217, 82, 177, 148, 191, 36, 49, 209, 275, 246, 12, 271, 157, 43, 1, 279, 64, 243, 127, 158, 212, 120, 72, 78, 228, 74, 263, 266, 149, 249, 166, 239, 80, 100, 59, 229, 8, 230, 53, 3, 61, 194, 244, 146, 190, 268, 197, 68, 87, 63, 179, 213, 161, 119, 240, 252, 17, 144, 260, 13, 220, 65, 24, 175, 278, 125, 214, 241, 226, 210, 195, 168, 118, 147, 171, 67, 256, 89, 121, 172, 103, 31, 84, 221, 113, 250, 225, 86, 145, 95, 135, 73, 139, 124, 26, 162, 76, 34, 138, 141, 117, 107, 21, 167, 38, 15, 10, 75, 105, 154, 132, 227, 115, 153, 181, 178, 184, 114, 182, 150, 29, 174, 106, 142, 92, 33, 131, 126, 116, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 0.11", "10 0.57", "2 -0.27", "3 -0.5", "4 -0.55", "7 0.19", "8 0.25", "9 0.19" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "3", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor" } } }, count { heavy-atom 10, 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 } } }