PC-Compounds ::= { { id { id cid 7983 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10 }, aid2 { 5, 9, 9, 4, 5, 11, 12, 8, 13, 14, 15, 16, 7, 9, 17, 18, 10, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, double, 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 }, conformers { { x { { 1056, 10, -4 }, { -11643, 10, -4 }, { 25038, 10, -4 }, { 38184, 10, -4 }, { 13013, 10, -4 }, { -2222, 10, -3 }, { -35692, 10, -4 }, { 50162, 10, -4 }, { -10634, 10, -4 }, { -47263, 10, -4 }, { 24553, 10, -4 }, { 24472, 10, -4 }, { 38529, 10, -4 }, { 38848, 10, -4 }, { 13186, 10, -4 }, { 13141, 10, -4 }, { -21516, 10, -4 }, { -2127, 10, -3 }, { -36419, 10, -4 }, { -3652, 10, -3 }, { 49969, 10, -4 }, { 50295, 10, -4 }, { 59469, 10, -4 }, { -56807, 10, -4 }, { -4701, 10, -3 }, { -46916, 10, -4 } }, y { { 3253, 10, -4 }, { -16008, 10, -4 }, { 4717, 10, -4 }, { -3031, 10, -4 }, { -4614, 10, -4 }, { 5892, 10, -4 }, { -1283, 10, -4 }, { 6326, 10, -4 }, { -3818, 10, -4 }, { 8567, 10, -4 }, { 11208, 10, -4 }, { 11418, 10, -4 }, { -9608, 10, -4 }, { -9421, 10, -4 }, { -10906, 10, -4 }, { -11009, 10, -4 }, { 12021, 10, -4 }, { 12374, 10, -4 }, { -7438, 10, -4 }, { -8109, 10, -4 }, { 12618, 10, -4 }, { 12853, 10, -4 }, { 567, 10, -4 }, { 3215, 10, -4 }, { 14609, 10, -4 }, { 1532, 10, -3 } }, z { { 119, 10, -4 }, { -23, 10, -4 }, { 203, 10, -4 }, { 42, 10, -4 }, { 116, 10, -4 }, { 5, 10, -3 }, { -292, 10, -4 }, { -305, 10, -4 }, { 45, 10, -4 }, { 44, 10, -4 }, { 9037, 10, -4 }, { -8467, 10, -4 }, { -8721, 10, -4 }, { 8923, 10, -4 }, { -8861, 10, -4 }, { 9019, 10, -4 }, { 9107, 10, -4 }, { -8733, 10, -4 }, { -9339, 10, -4 }, { 8252, 10, -4 }, { -9261, 10, -4 }, { 8482, 10, -4 }, { -401, 10, -4 }, { -221, 10, -4 }, { 917, 10, -3 }, { -8564, 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 "00001F2F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1375, 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 { 15223, 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 { "11062470 55 17918274251084986876", "12932764 1 17095787915369920660", "14123238 8 18259703410651362252", "14252887 29 13118279235792558088", "14325111 11 18410855439143987691", "15501527 16 18410858763269580201", "17834076 25 18273496775811724644", "18342897 14 18408041801335827289", "187816 3 17132396111982712235", "20279233 1 17703518757071987406", "20645477 56 18409166632085781692", "20645477 70 17346044368571428510", "20719005 15 18410575093289949770", "20767249 13 9727631696147481193", "20767249 213 18259704518642375748", "20828058 44 14418140625128123289", "21119208 17 15267340721284877969", "23402539 116 18201431480686549173", "23402655 69 17988640753448211901", "366044 4 18411136931200620115", "42788 4 18410856559761258276", "449060 50 18260268551185778198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19406, 10, -2 }, { 1012, 10, -2 }, { 103, 10, -2 }, { 6, 10, -1 }, { 282, 10, -2 }, { 22, 10, -2 }, { 0, 10, 0 }, { -308, 10, -2 }, { 8, 10, -2 }, { -32, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -1, 10, -2 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 349672, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1254, 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, 298, 282, 328, 311, 306, 8, 112, 126, 321, 40, 36, 338, 22, 176, 86, 230, 34, 256, 97, 320, 201, 93, 288, 99, 317, 239, 313, 333, 155, 80, 163, 103, 310, 63, 2, 264, 305, 260, 90, 252, 214, 208, 242, 169, 69, 166, 128, 309, 154, 121, 209, 245, 144, 340, 231, 289, 65, 200, 96, 178, 84, 315, 216, 325, 108, 192, 23, 184, 19, 227, 233, 293, 17, 249, 217, 274, 301, 101, 339, 94, 222, 100, 218, 334, 206, 45, 268, 21, 280, 12, 226, 326, 295, 172, 277, 346, 324, 152, 106, 31, 104, 294, 145, 162, 105, 211, 250, 336, 123, 319, 167, 125, 15, 225, 240, 24, 210, 102, 60, 67, 278, 248, 296, 75, 195, 272, 314, 329, 136, 134, 43, 156, 287, 199, 342, 138, 149, 54, 335, 275, 74, 265, 345, 32, 198, 219, 302, 344, 115, 312, 164, 202, 220, 238, 143, 196, 49, 55, 207, 113, 270, 52, 181, 151, 254, 135, 174, 241, 266, 4, 237, 70, 212, 170, 175, 177, 87, 179, 5, 285, 110, 251, 263, 58, 235, 27, 14, 3, 337, 89, 47, 262, 197, 323, 139, 30, 142, 290, 205, 281, 244, 182, 64, 187, 307, 243, 51, 18, 120, 247, 292, 189, 204, 132, 133, 117, 316, 190, 129, 223, 7, 130, 44, 150, 253, 300, 161, 20, 171, 297, 109, 183, 259, 107, 229, 236, 173, 37, 271, 148, 33, 283, 276, 224, 157, 61, 10, 127, 261, 255, 341, 56, 147, 78, 193, 16, 303, 72, 48, 327, 98, 118, 234, 140, 284, 11, 77, 6, 203, 111, 59, 267, 160, 116, 9, 42, 308, 62, 194, 165, 41, 332, 258, 92, 71, 82, 35, 53, 46, 191, 114, 25, 322, 79, 124, 168, 28, 88, 269, 246, 57, 50, 330, 257, 343, 141, 91, 26, 299, 137, 273, 159, 29, 186, 158, 188, 153, 185, 221, 13, 213, 228, 122, 318, 83, 66, 119, 131, 215, 279, 95, 286, 76, 81, 232, 146, 180, 39, 73, 291, 85, 331, 304, 68, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.43", "2 -0.57", "5 0.28", "6 0.06", "9 0.66" } }, { 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 { 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 { "3", "1 10 hydrophobe", "1 2 acceptor", "1 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 } } }