PC-Compounds ::= { { id { id cid 20977 }, 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 }, element { n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11 }, aid2 { 10, 12, 12, 13, 12, 27, 28, 13, 29, 30, 13, 31, 32, 7, 8, 14, 15, 9, 16, 17, 10, 18, 19, 11, 20, 21, 22, 23, 24, 25, 26 }, order { single, double, single, 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 } }, 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 }, conformers { { x { { -7338, 10, -4 }, { -27348, 10, -4 }, { -26904, 10, -4 }, { -36586, 10, -4 }, { -25013, 10, -4 }, { 21903, 10, -4 }, { 36322, 10, -4 }, { 15529, 10, -4 }, { 41876, 10, -4 }, { 958, 10, -4 }, { 56077, 10, -4 }, { -20079, 10, -4 }, { -29398, 10, -4 }, { 21618, 10, -4 }, { 15891, 10, -4 }, { 42588, 10, -4 }, { 36678, 10, -4 }, { 21394, 10, -4 }, { 16233, 10, -4 }, { 35511, 10, -4 }, { 41764, 10, -4 }, { 208, 10, -4 }, { -2292, 10, -4 }, { 56465, 10, -4 }, { 59853, 10, -4 }, { 62786, 10, -4 }, { -22201, 10, -4 }, { -37003, 10, -4 }, { -38247, 10, -4 }, { -40455, 10, -4 }, { -19541, 10, -4 }, { -27129, 10, -4 } }, y { { 807, 10, -3 }, { -1428, 10, -4 }, { 18689, 10, -4 }, { -22731, 10, -4 }, { -14483, 10, -4 }, { 3714, 10, -4 }, { 1734, 10, -4 }, { 1668, 10, -3 }, { -11723, 10, -4 }, { 1871, 10, -3 }, { -13926, 10, -4 }, { 8844, 10, -4 }, { -12151, 10, -4 }, { 3667, 10, -4 }, { -4828, 10, -4 }, { 9886, 10, -4 }, { 2224, 10, -4 }, { 25191, 10, -4 }, { 16866, 10, -4 }, { -19866, 10, -4 }, { -1218, 10, -3 }, { 18716, 10, -4 }, { 28497, 10, -4 }, { -13867, 10, -4 }, { -23591, 10, -4 }, { -6116, 10, -4 }, { 26525, 10, -4 }, { 18323, 10, -4 }, { -31096, 10, -4 }, { -22454, 10, -4 }, { -7652, 10, -4 }, { -23184, 10, -4 } }, z { { 3865, 10, -4 }, { 7542, 10, -4 }, { -4953, 10, -4 }, { 5358, 10, -4 }, { -12519, 10, -4 }, { -2908, 10, -4 }, { 1811, 10, -4 }, { 2216, 10, -4 }, { -2877, 10, -4 }, { -1807, 10, -4 }, { 2086, 10, -4 }, { 1859, 10, -4 }, { 328, 10, -4 }, { -13875, 10, -4 }, { 438, 10, -4 }, { -2, 10, -1 }, { 12761, 10, -4 }, { -1457, 10, -4 }, { 13167, 10, -4 }, { 778, 10, -4 }, { -13829, 10, -4 }, { -12748, 10, -4 }, { 1928, 10, -4 }, { 13026, 10, -4 }, { -1395, 10, -4 }, { -1635, 10, -4 }, { -9338, 10, -4 }, { -5832, 10, -4 }, { -128, 10, -4 }, { 14729, 10, -4 }, { -17641, 10, -4 }, { -17284, 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 "000051F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 238507, 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 { 35622, 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 { "11046707 91 18410856538676649536", "12006461 19 18411983589444875536", "12346645 44 9799691489393508348", "12555020 224 18337099073961058797", "12757275 245 18337111172667601376", "14123260 362 8934999304392112630", "14251710 61 18410295847575527562", "14251731 5 18410858780480818530", "17834072 33 18334864914052818212", "18186145 218 14707220924211392836", "18915474 69 18260274057761132622", "19107657 46 18340770325995628542", "20281475 54 18410581690776941568", "20621476 51 17631719599400578342", "20621476 91 18266999757788485514", "22485316 2 18336826399499028712", "23402539 116 18040715815110840402", "23403322 49 18408041797293892266", "23559900 14 18339634565171344264", "27216 239 10807933786476365687", "4416823 128 18410577318098826930", "58051976 100 18261107452661600909", "59345605 10 18410852158163598082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24263, 10, -2 }, { 973, 10, -2 }, { 233, 10, -2 }, { 79, 10, -2 }, { 1061, 10, -2 }, { 18, 10, -2 }, { 9, 10, -2 }, { 696, 10, -2 }, { -45, 10, -2 }, { -147, 10, -2 }, { 7, 10, -2 }, { -35, 10, -2 }, { 15, 10, -2 }, { 17, 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 { 451512, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1473, 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, 17, 178, 31, 225, 111, 109, 195, 299, 292, 159, 173, 224, 182, 213, 318, 153, 302, 148, 198, 265, 12, 241, 172, 218, 74, 240, 260, 145, 179, 149, 202, 301, 196, 142, 223, 231, 2, 208, 316, 186, 267, 161, 220, 24, 45, 236, 128, 144, 167, 280, 90, 55, 217, 6, 33, 199, 162, 244, 312, 64, 214, 215, 104, 94, 84, 187, 8, 290, 262, 232, 184, 39, 228, 242, 189, 296, 230, 70, 234, 185, 160, 291, 216, 294, 15, 27, 118, 28, 188, 237, 4, 249, 275, 131, 92, 181, 36, 164, 212, 193, 226, 203, 209, 86, 222, 158, 51, 3, 297, 67, 69, 307, 248, 107, 21, 180, 139, 89, 271, 295, 125, 5, 80, 97, 48, 143, 151, 246, 320, 46, 278, 50, 300, 32, 147, 85, 135, 192, 283, 13, 95, 155, 73, 26, 121, 101, 251, 102, 166, 314, 23, 59, 227, 256, 156, 169, 277, 100, 18, 221, 34, 261, 56, 43, 76, 115, 119, 62, 263, 78, 30, 152, 63, 219, 282, 7, 190, 20, 201, 253, 305, 16, 54, 268, 165, 108, 25, 99, 19, 77, 14, 317, 53, 252, 250, 61, 137, 285, 258, 183, 133, 163, 264, 38, 211, 239, 68, 132, 276, 129, 233, 319, 98, 288, 88, 110, 174, 308, 205, 75, 79, 170, 140, 114, 255, 175, 93, 91, 103, 47, 9, 269, 10, 81, 257, 96, 35, 235, 273, 259, 286, 191, 130, 127, 141, 29, 154, 310, 177, 122, 123, 176, 66, 105, 124, 11, 304, 238, 42, 22, 315, 206, 309, 279, 303, 272, 40, 83, 200, 106, 293, 229, 313, 150, 197, 270, 194, 243, 157, 254, 52, 82, 210, 311, 146, 71, 245, 287, 266, 58, 281, 134, 306, 44, 171, 298, 113, 116, 126, 72, 284, 168, 204, 138, 60, 136, 289, 274, 41, 207, 117, 57, 87, 49, 112, 120, 37, 65, 247 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.7", "10 0.25", "12 0.71", "13 0.55", "2 -0.66", "27 0.4", "28 0.4", "29 0.4", "3 -0.85", "30 0.4", "31 0.4", "32 0.4", "4 -0.85", "5 -0.85" } }, { 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 { 6, 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 { "7", "1 11 hydrophobe", "1 3 donor", "1 4 donor", "1 5 donor", "4 1 2 3 12 cation", "4 2 4 5 13 cation", "4 6 7 8 9 hydrophobe" } } }, count { heavy-atom 13, 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 5 } } }