PC-Compounds ::= { { id { id cid 19092 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, cl, s, s, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10 }, aid2 { 9, 10, 5, 7, 6, 8, 6, 11, 12, 13, 14, 9, 15, 16, 10, 17, 18, 19, 20, 21, 22 }, order { single, single, single, single, single, single, 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, 22 }, conformers { { x { { -52181, 10, -4 }, { 52184, 10, -4 }, { -2134, 10, -3 }, { 21341, 10, -4 }, { -6087, 10, -4 }, { 6087, 10, -4 }, { -33252, 10, -4 }, { 3325, 10, -3 }, { -47642, 10, -4 }, { 47641, 10, -4 }, { -6119, 10, -4 }, { -609, 10, -3 }, { 6088, 10, -4 }, { 6118, 10, -4 }, { -31877, 10, -4 }, { -31201, 10, -4 }, { 31874, 10, -4 }, { 31197, 10, -4 }, { -49345, 10, -4 }, { -54488, 10, -4 }, { 49347, 10, -4 }, { 54485, 10, -4 } }, y { { -6729, 10, -4 }, { 6706, 10, -4 }, { -5318, 10, -4 }, { 5325, 10, -4 }, { 4573, 10, -4 }, { -4563, 10, -4 }, { 827, 10, -3 }, { -8266, 10, -4 }, { 3388, 10, -4 }, { -3387, 10, -4 }, { 10934, 10, -4 }, { 10977, 10, -4 }, { -10952, 10, -4 }, { -10939, 10, -4 }, { 14211, 10, -4 }, { 14748, 10, -4 }, { -14222, 10, -4 }, { -1473, 10, -3 }, { -2458, 10, -4 }, { 11923, 10, -4 }, { 2474, 10, -4 }, { -11924, 10, -4 } }, z { { -10615, 10, -4 }, { -10626, 10, -4 }, { 2452, 10, -4 }, { 2444, 10, -4 }, { 2401, 10, -4 }, { 2409, 10, -4 }, { 2431, 10, -4 }, { 2446, 10, -4 }, { 3326, 10, -4 }, { 3332, 10, -4 }, { -6518, 10, -4 }, { 11289, 10, -4 }, { 11308, 10, -4 }, { -65, 10, -2 }, { -6669, 10, -4 }, { 11019, 10, -4 }, { -6645, 10, -4 }, { 11044, 10, -4 }, { 12426, 10, -4 }, { 3487, 10, -4 }, { 12421, 10, -4 }, { 3507, 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 "00004A9400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 127731, 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 { 10149, 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 { "114248 4 18410575084663078976", "14123238 8 18410575080368111624", "1420 363 15410897374728508663", "14251718 22 17988924491740597812", "14455015 7 14476967787195835908", "15501527 16 11314026868301991295", "15501527 24 18410574002331320332", "17834072 33 18341330067191631348", "17834076 25 18410013234769892090", "20605781 2 15140957348956553785", "20621476 66 17750792156714462117", "20645477 70 18337954472591212494", "20719005 15 18202843253500412875", "20767249 13 18411133624043881010", "20767249 213 16588023520109587495", "23402539 116 18273208678079989029", "42788 4 16443064993165907513", "49783359 22 13901901228874911709", "57483677 66 15913326887994329302", "58051976 100 18130782408193575047" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21723, 10, -2 }, { 1376, 10, -2 }, { 99, 10, -2 }, { 93, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 23, 10, -2 }, { 1, 10, -2 }, { 366, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -92, 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 { 344385, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1529, 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, 200, 283, 233, 11, 125, 12, 90, 15, 289, 177, 4, 179, 244, 3, 215, 111, 92, 190, 2, 227, 126, 230, 263, 63, 21, 253, 151, 7, 186, 217, 6, 196, 272, 153, 173, 107, 95, 13, 258, 105, 281, 91, 108, 154, 228, 194, 292, 201, 207, 243, 278, 238, 19, 117, 174, 165, 290, 52, 62, 73, 127, 291, 222, 242, 8, 279, 87, 175, 134, 20, 60, 286, 149, 5, 277, 99, 139, 193, 270, 98, 124, 191, 68, 195, 57, 180, 77, 43, 262, 257, 17, 37, 213, 140, 224, 40, 178, 256, 112, 197, 16, 169, 46, 79, 271, 144, 187, 287, 9, 103, 273, 249, 113, 33, 164, 275, 184, 31, 221, 36, 226, 41, 269, 211, 86, 137, 241, 251, 158, 44, 182, 205, 132, 28, 250, 84, 130, 264, 64, 220, 254, 81, 204, 148, 94, 65, 10, 285, 82, 26, 167, 168, 104, 119, 229, 236, 170, 147, 118, 142, 66, 131, 208, 288, 138, 212, 218, 115, 266, 192, 23, 282, 69, 159, 198, 55, 245, 123, 163, 89, 29, 93, 156, 106, 259, 35, 274, 75, 202, 14, 232, 56, 78, 145, 268, 234, 121, 101, 22, 171, 239, 25, 114, 284, 162, 155, 189, 265, 32, 237, 74, 42, 199, 235, 122, 160, 276, 67, 116, 161, 143, 18, 128, 53, 80, 96, 214, 136, 206, 58, 30, 100, 280, 150, 102, 133, 50, 260, 47, 34, 71, 59, 188, 49, 97, 219, 157, 120, 54, 225, 110, 248, 252, 185, 109, 141, 48, 88, 70, 203, 51, 129, 146, 72, 152, 83, 247, 38, 166, 223, 135, 76, 255, 240, 267, 246, 27, 172, 85, 39, 24, 183, 216, 209, 261, 231, 210, 181, 45, 176, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.29", "10 0.29", "2 -0.29", "3 -0.46", "4 -0.46", "5 0.23", "6 0.23", "7 0.23", "8 0.23", "9 0.29" } }, { 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 { 7, 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 { "2", "3 3 5 7 hydrophobe", "3 4 6 8 hydrophobe" } } }, count { heavy-atom 10, 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 1 } } }