PC-Compounds ::= { { id { id cid 5280778 }, 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, 56 }, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 22, 22, 23, 24 }, aid2 { 2, 9, 55, 18, 56, 18, 6, 10, 25, 26, 11, 27, 28, 8, 9, 29, 30, 12, 31, 32, 15, 33, 13, 34, 35, 14, 36, 37, 18, 38, 39, 16, 40, 41, 42, 43, 19, 44, 17, 45, 20, 46, 47, 21, 48, 23, 49, 24, 50, 23, 24, 51, 52, 53, 54 }, order { single, single, single, 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, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 15, below 33, parity clockwise, type tetrahedral }, planar { left 13, ltop 10, lbottom 40, right 16, rtop 17, rbottom 45, parity same, type planar }, planar { left 15, ltop 9, lbottom 44, right 19, rtop 48, rbottom 21, parity opposite, type planar }, planar { left 20, ltop 17, lbottom 49, right 23, rtop 22, rbottom 53, parity same, type planar }, planar { left 21, ltop 19, lbottom 50, right 24, rtop 22, 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, 56 }, conformers { { x { { -6845, 10, -4 }, { -10249, 10, -4 }, { -59646, 10, -4 }, { -41874, 10, -4 }, { 17999, 10, -4 }, { 5338, 10, -4 }, { -28796, 10, -4 }, { -31374, 10, -4 }, { -14012, 10, -4 }, { 30892, 10, -4 }, { -7424, 10, -4 }, { -4623, 10, -3 }, { 42776, 10, -4 }, { -19597, 10, -4 }, { -7929, 10, -4 }, { 46721, 10, -4 }, { 39873, 10, -4 }, { -48783, 10, -4 }, { 233, 10, -3 }, { 46117, 10, -4 }, { 741, 10, -3 }, { 25594, 10, -4 }, { 40053, 10, -4 }, { 17656, 10, -4 }, { 19426, 10, -4 }, { 16227, 10, -4 }, { 3698, 10, -4 }, { 7138, 10, -4 }, { -34573, 10, -4 }, { -32722, 10, -4 }, { -27393, 10, -4 }, { -26018, 10, -4 }, { -13155, 10, -4 }, { 29368, 10, -4 }, { 33135, 10, -4 }, { -5809, 10, -4 }, { -9505, 10, -4 }, { -51761, 10, -4 }, { -50246, 10, -4 }, { 48316, 10, -4 }, { -18076, 10, -4 }, { -28452, 10, -4 }, { -2159, 10, -3 }, { -12566, 10, -4 }, { 55499, 10, -4 }, { 41031, 10, -4 }, { 29082, 10, -4 }, { 6909, 10, -4 }, { 56715, 10, -4 }, { 2643, 10, -4 }, { 25425, 10, -4 }, { 20604, 10, -4 }, { 46173, 10, -4 }, { 20658, 10, -4 }, { -15881, 10, -4 }, { -61217, 10, -4 } }, y { { 6413, 10, -4 }, { 2891, 10, -4 }, { -12165, 10, -4 }, { -3624, 10, -4 }, { -2709, 10, -3 }, { -27909, 10, -4 }, { 14957, 10, -4 }, { 6748, 10, -4 }, { 18487, 10, -4 }, { -23473, 10, -4 }, { -32015, 10, -4 }, { 4088, 10, -4 }, { -2209, 10, -3 }, { -33097, 10, -4 }, { 25887, 10, -4 }, { -10399, 10, -4 }, { 2722, 10, -4 }, { -414, 10, -3 }, { 21717, 10, -4 }, { 10169, 10, -4 }, { 29427, 10, -4 }, { 12674, 10, -4 }, { 14398, 10, -4 }, { 25423, 10, -4 }, { -36736, 10, -4 }, { -19729, 10, -4 }, { -18148, 10, -4 }, { -35043, 10, -4 }, { 24273, 10, -4 }, { 9411, 10, -4 }, { 11981, 10, -4 }, { -2802, 10, -4 }, { 25024, 10, -4 }, { -14543, 10, -4 }, { -31419, 10, -4 }, { -4167, 10, -3 }, { -2471, 10, -3 }, { 13488, 10, -4 }, { -1317, 10, -4 }, { -31111, 10, -4 }, { -40747, 10, -4 }, { -35816, 10, -4 }, { -23574, 10, -4 }, { 35486, 10, -4 }, { -10301, 10, -4 }, { 8836, 10, -4 }, { 144, 10, -3 }, { 12185, 10, -4 }, { 12458, 10, -4 }, { 38945, 10, -4 }, { 7874, 10, -4 }, { 5448, 10, -4 }, { 19708, 10, -4 }, { 32024, 10, -4 }, { -4695, 10, -4 }, { -17446, 10, -4 } }, z { { -20818, 10, -4 }, { -34482, 10, -4 }, { 10168, 10, -4 }, { 21466, 10, -4 }, { -339, 10, -3 }, { 5219, 10, -4 }, { -15989, 10, -4 }, { -3302, 10, -4 }, { -18239, 10, -4 }, { 4066, 10, -4 }, { -2166, 10, -4 }, { -1007, 10, -4 }, { -501, 10, -3 }, { 6884, 10, -4 }, { -6604, 10, -4 }, { -10263, 10, -4 }, { -781, 10, -3 }, { 11374, 10, -4 }, { 986, 10, -4 }, { 363, 10, -3 }, { 1212, 10, -3 }, { 18507, 10, -4 }, { 14839, 10, -4 }, { 19821, 10, -4 }, { -8436, 10, -4 }, { -11339, 10, -4 }, { 9963, 10, -4 }, { 1336, 10, -3 }, { -15371, 10, -4 }, { -24595, 10, -4 }, { 5468, 10, -4 }, { -3925, 10, -4 }, { -2702, 10, -3 }, { 10141, 10, -4 }, { 113, 10, -2 }, { -7103, 10, -4 }, { -10074, 10, -4 }, { 8, 10, -4 }, { -9659, 10, -4 }, { -7453, 10, -4 }, { 14563, 10, -4 }, { 1056, 10, -4 }, { 11889, 10, -4 }, { -436, 10, -3 }, { -1668, 10, -3 }, { -16852, 10, -4 }, { -6727, 10, -4 }, { -1321, 10, -4 }, { 2582, 10, -4 }, { 14313, 10, -4 }, { 28393, 10, -4 }, { 12076, 10, -4 }, { 22114, 10, -4 }, { 27946, 10, -4 }, { -32182, 10, -4 }, { 18284, 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 "0050940A00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 151741, 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 { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11595378 159 17168134637731964050", "12596602 18 17489870466492817993", "13402501 40 18409451383827315667", "15537594 2 17917704713137647748", "20764821 26 18267850843827693038", "3524813 1 18334297526554524818", "392239 28 18339088064383237531", "5282274 181 18265611181253794531" } }, { 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 }, { 1047, 10, -2 }, { 441, 10, -2 }, { 224, 10, -2 }, { 496, 10, -2 }, { 218, 10, -2 }, { -1, 10, 0 }, { 241, 10, -2 }, { 258, 10, -2 }, { -14, 10, -1 }, { 105, 10, -2 }, { 105, 10, -2 }, { -114, 10, -2 }, { 281, 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 { 889012, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2886, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 323, 303, 252, 23, 306, 200, 197, 59, 125, 154, 213, 45, 188, 27, 332, 229, 139, 48, 270, 151, 295, 110, 268, 255, 68, 280, 112, 305, 143, 129, 8, 122, 262, 196, 92, 131, 60, 238, 324, 152, 136, 207, 302, 96, 289, 47, 75, 307, 97, 25, 208, 220, 273, 313, 40, 66, 199, 34, 231, 284, 90, 164, 26, 223, 243, 123, 101, 149, 298, 33, 234, 1, 253, 21, 140, 277, 195, 312, 191, 158, 319, 217, 266, 301, 70, 46, 282, 296, 14, 227, 329, 50, 148, 335, 3, 237, 247, 91, 272, 275, 38, 304, 169, 286, 150, 156, 190, 260, 2, 128, 183, 63, 245, 186, 287, 250, 274, 153, 22, 225, 279, 254, 20, 141, 17, 325, 294, 89, 15, 178, 322, 182, 326, 69, 235, 121, 215, 36, 251, 203, 239, 147, 300, 214, 216, 57, 134, 77, 159, 249, 61, 258, 155, 314, 19, 209, 104, 72, 93, 264, 62, 327, 171, 86, 212, 5, 135, 331, 98, 31, 288, 65, 120, 52, 315, 310, 219, 309, 74, 261, 271, 12, 127, 81, 316, 176, 133, 175, 37, 291, 248, 242, 192, 236, 24, 111, 336, 181, 58, 166, 118, 138, 267, 100, 281, 102, 318, 124, 179, 174, 165, 170, 55, 257, 172, 54, 311, 185, 226, 41, 64, 211, 144, 43, 205, 39, 87, 221, 333, 278, 299, 321, 240, 107, 230, 269, 109, 30, 99, 330, 241, 206, 222, 210, 11, 233, 218, 95, 184, 283, 163, 9, 276, 49, 328, 224, 308, 259, 4, 114, 297, 177, 105, 160, 84, 292, 146, 167, 168, 103, 334, 42, 53, 232, 51, 244, 29, 263, 142, 108, 67, 265, 161, 28, 113, 80, 10, 71, 317, 88, 32, 126, 202, 256, 198, 246, 83, 201, 6, 189, 79, 173, 204, 187, 94, 44, 116, 137, 145, 16, 193, 228, 130, 106, 85, 56, 76, 73, 115, 119, 320, 117, 290, 35, 162, 18, 78, 82, 194, 13, 285, 132, 157, 180, 293 } } } } }, 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", "12 0.06", "13 -0.29", "15 -0.29", "16 -0.29", "17 0.28", "18 0.66", "19 -0.15", "2 -0.4", "20 -0.29", "21 -0.15", "22 0.28", "23 -0.29", "24 -0.29", "3 -0.65", "4 -0.57", "40 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "50 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.5", "9 0.42" } }, { 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 { "5", "1 14 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 18 anion", "5 5 6 10 11 13 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 } } }