PC-Compounds ::= { { id { id cid 21158474 }, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 20, 21, 22, 22, 23 }, aid2 { 2, 12, 55, 24, 24, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 13, 31, 32, 11, 33, 11, 12, 34, 35, 36, 16, 37, 38, 39, 40, 15, 17, 41, 42, 18, 43, 44, 19, 45, 24, 46, 47, 21, 48, 23, 51, 21, 22, 49, 50, 52, 23, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 1, top 10, bottom 16, below 37, parity clockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 33, right 11, rtop 10, rbottom 36, parity same, type planar }, planar { left 16, ltop 12, lbottom 45, right 19, rtop 51, rbottom 23, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 48, right 21, rtop 20, rbottom 52, parity same, type planar }, planar { left 22, ltop 20, lbottom 53, right 23, rtop 19, rbottom 54, parity same, type planar } }, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -6708, 10, -4 }, { -16188, 10, -4 }, { 19705, 10, -4 }, { 3302, 10, -3 }, { -45915, 10, -4 }, { -34982, 10, -4 }, { -4303, 10, -3 }, { -21525, 10, -4 }, { -40073, 10, -4 }, { -26137, 10, -4 }, { -32537, 10, -4 }, { -12189, 10, -4 }, { -11286, 10, -4 }, { 32412, 10, -4 }, { 30104, 10, -4 }, { -2752, 10, -4 }, { 24361, 10, -4 }, { 37601, 10, -4 }, { 3844, 10, -4 }, { 1981, 10, -3 }, { 33342, 10, -4 }, { 20141, 10, -4 }, { 13142, 10, -4 }, { 2584, 10, -3 }, { -47868, 10, -4 }, { -55207, 10, -4 }, { -38735, 10, -4 }, { -33429, 10, -4 }, { -51916, 10, -4 }, { -3488, 10, -3 }, { -23072, 10, -4 }, { -17345, 10, -4 }, { -44606, 10, -4 }, { -25447, 10, -4 }, { -3282, 10, -3 }, { -30983, 10, -4 }, { -12811, 10, -4 }, { -1869, 10, -4 }, { -14861, 10, -4 }, { -9246, 10, -4 }, { 29979, 10, -4 }, { 43094, 10, -4 }, { 32959, 10, -4 }, { 19357, 10, -4 }, { -1162, 10, -4 }, { 27193, 10, -4 }, { 13694, 10, -4 }, { 47702, 10, -4 }, { 12177, 10, -4 }, { 16815, 10, -4 }, { 2205, 10, -4 }, { 40043, 10, -4 }, { 26716, 10, -4 }, { 14653, 10, -4 }, { -19349, 10, -4 } }, y { { 27749, 10, -4 }, { 33564, 10, -4 }, { 35632, 10, -4 }, { 28926, 10, -4 }, { -11767, 10, -4 }, { -22507, 10, -4 }, { 353, 10, -4 }, { -17992, 10, -4 }, { -3377, 10, -4 }, { 17029, 10, -4 }, { 4057, 10, -4 }, { 15, 10, -1 }, { -29186, 10, -4 }, { 2133, 10, -4 }, { -11994, 10, -4 }, { 8438, 10, -4 }, { 12669, 10, -4 }, { -23191, 10, -4 }, { -296, 10, -3 }, { -29607, 10, -4 }, { -30977, 10, -4 }, { -20223, 10, -4 }, { -8906, 10, -4 }, { 27139, 10, -4 }, { -8212, 10, -4 }, { -16525, 10, -4 }, { -3078, 10, -3 }, { -26708, 10, -4 }, { 6786, 10, -4 }, { 609, 10, -3 }, { -13718, 10, -4 }, { -1005, 10, -3 }, { -12426, 10, -4 }, { 23489, 10, -4 }, { 22505, 10, -4 }, { 639, 10, -4 }, { 9144, 10, -4 }, { -25386, 10, -4 }, { -37189, 10, -4 }, { -33476, 10, -4 }, { 2499, 10, -4 }, { 4549, 10, -4 }, { -12125, 10, -4 }, { -14113, 10, -4 }, { 13565, 10, -4 }, { 12411, 10, -4 }, { 10156, 10, -4 }, { -24896, 10, -4 }, { -2697, 10, -3 }, { -3951, 10, -3 }, { -7894, 10, -4 }, { -3855, 10, -3 }, { -23211, 10, -4 }, { -3541, 10, -4 }, { 4053, 10, -3 } }, z { { -4216, 10, -4 }, { 5112, 10, -4 }, { 16961, 10, -4 }, { -337, 10, -4 }, { 13708, 10, -4 }, { 1419, 10, -3 }, { 4789, 10, -4 }, { 19904, 10, -4 }, { -9438, 10, -4 }, { -13642, 10, -4 }, { -17669, 10, -4 }, { -7559, 10, -4 }, { 20885, 10, -4 }, { 7103, 10, -4 }, { 12621, 10, -4 }, { -17266, 10, -4 }, { 14685, 10, -4 }, { 5909, 10, -4 }, { -14676, 10, -4 }, { -10528, 10, -4 }, { -4157, 10, -4 }, { -22252, 10, -4 }, { -24007, 10, -4 }, { 9879, 10, -4 }, { 23903, 10, -4 }, { 10306, 10, -4 }, { 20354, 10, -4 }, { 4181, 10, -4 }, { 4886, 10, -4 }, { 9301, 10, -4 }, { 2988, 10, -3 }, { 13653, 10, -4 }, { -13403, 10, -4 }, { -22505, 10, -4 }, { -6901, 10, -4 }, { -27867, 10, -4 }, { 1678, 10, -4 }, { 24965, 10, -4 }, { 2744, 10, -3 }, { 11025, 10, -4 }, { -3551, 10, -4 }, { 7841, 10, -4 }, { 23226, 10, -4 }, { 12634, 10, -4 }, { -26735, 10, -4 }, { 25283, 10, -4 }, { 14152, 10, -4 }, { 9591, 10, -4 }, { -3175, 10, -4 }, { -14196, 10, -4 }, { -5159, 10, -4 }, { -8144, 10, -4 }, { -30415, 10, -4 }, { -3336, 10, -3 }, { -893, 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 "0142DA4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 172786, 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 { 30502, 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 { "10366900 7 18410572864344673198", "11244481 83 18410019835976474522", "12100795 323 18193271025428275106", "12293681 4 17836080079347510034", "12633257 1 18272079491985465098", "14020679 6 17909560454047760617", "14363568 33 18202275901881064712", "161222 10 16008744761968843409", "20397935 3 18114476573454918334", "20765182 20 18341621454958129611", "23559900 14 18114187414670582191", "35225 105 17679832995381171450" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 816, 10, -2 }, { 461, 10, -2 }, { 252, 10, -2 }, { 419, 10, -2 }, { 186, 10, -2 }, { 49, 10, -2 }, { -299, 10, -2 }, { -191, 10, -2 }, { -285, 10, -2 }, { -19, 10, -1 }, { 5, 10, -2 }, { -77, 10, -2 }, { 335, 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 { 892087, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 288, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 103, 119, 218, 192, 297, 73, 174, 286, 127, 158, 312, 254, 113, 105, 140, 316, 305, 61, 184, 271, 208, 63, 149, 280, 348, 18, 100, 272, 101, 135, 188, 93, 6, 166, 266, 236, 284, 107, 308, 317, 123, 3, 342, 252, 321, 232, 169, 331, 125, 143, 16, 155, 248, 263, 194, 249, 199, 173, 117, 198, 256, 320, 347, 34, 195, 121, 230, 69, 215, 255, 48, 162, 66, 223, 346, 304, 193, 82, 163, 120, 102, 244, 298, 327, 23, 106, 246, 112, 116, 336, 186, 333, 214, 45, 295, 253, 77, 109, 330, 261, 233, 172, 179, 62, 41, 83, 269, 60, 237, 80, 240, 76, 152, 257, 289, 14, 319, 42, 40, 224, 8, 260, 290, 203, 337, 170, 227, 275, 122, 108, 21, 53, 157, 70, 281, 75, 292, 251, 38, 241, 314, 85, 47, 228, 126, 332, 301, 299, 196, 50, 201, 130, 79, 344, 46, 247, 99, 176, 55, 151, 270, 277, 164, 98, 313, 74, 243, 26, 245, 300, 58, 282, 68, 56, 43, 191, 310, 28, 278, 287, 132, 182, 167, 250, 276, 37, 90, 345, 129, 115, 334, 141, 52, 225, 49, 242, 294, 136, 51, 147, 279, 209, 128, 262, 59, 220, 264, 110, 25, 326, 156, 190, 216, 238, 159, 268, 177, 92, 78, 202, 15, 231, 81, 328, 33, 134, 339, 315, 180, 86, 197, 324, 114, 9, 35, 32, 229, 340, 137, 57, 160, 146, 213, 291, 187, 335, 111, 311, 65, 322, 96, 204, 175, 234, 306, 104, 258, 211, 118, 267, 226, 54, 189, 94, 124, 329, 178, 307, 150, 154, 343, 5, 222, 71, 273, 259, 349, 235, 44, 183, 2, 221, 338, 239, 30, 303, 288, 72, 207, 165, 64, 318, 325, 181, 285, 95, 274, 27, 29, 19, 217, 84, 205, 210, 296, 22, 97, 185, 17, 212, 31, 39, 200, 20, 88, 139, 11, 206, 302, 309, 131, 24, 142, 283, 87, 138, 171, 91, 13, 67, 265, 4, 323, 144, 168, 133, 148, 7, 219, 89, 145, 12, 161, 153, 36, 293, 341, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.28", "10 0.14", "11 -0.29", "12 0.42", "15 0.14", "16 -0.29", "17 -0.11", "18 -0.29", "19 -0.15", "2 -0.4", "20 0.28", "21 -0.29", "22 -0.29", "23 -0.15", "24 0.91", "3 -0.9", "33 0.15", "36 0.15", "4 -0.9", "45 0.15", "48 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "7 0.14", "9 -0.29" } }, { 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 { 15, 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 13 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 14 15 17 18 hydrophobe", "5 5 6 7 8 9 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }