PC-Compounds ::= { { id { id cid 54691669 }, 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 }, element { s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 23, 23, 23, 24, 24, 25 }, aid2 { 10, 15, 15, 18, 16, 41, 21, 22, 9, 21, 29, 12, 22, 30, 26, 10, 13, 16, 12, 14, 17, 19, 15, 26, 23, 27, 28, 20, 24, 31, 22, 32, 33, 25, 34, 21, 35, 36, 37, 38, 25, 39, 40 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 26989, 10, -4 }, { 2674, 10, -4 }, { 50977, 10, -4 }, { 39981, 10, -4 }, { -27163, 10, -4 }, { 26486, 10, -4 }, { -22355, 10, -4 }, { -4911, 10, -4 }, { 23864, 10, -4 }, { 3215, 10, -3 }, { -31812, 10, -4 }, { -31536, 10, -4 }, { 13232, 10, -4 }, { -22455, 10, -4 }, { 13741, 10, -4 }, { 43415, 10, -4 }, { -40932, 10, -4 }, { -9949, 10, -4 }, { -4038, 10, -3 }, { 46004, 10, -4 }, { 37301, 10, -4 }, { -20883, 10, -4 }, { -8367, 10, -4 }, { -49778, 10, -4 }, { -49502, 10, -4 }, { 321, 10, -3 }, { -22251, 10, -4 }, { -26147, 10, -4 }, { 2028, 10, -3 }, { -16203, 10, -4 }, { -41264, 10, -4 }, { -5439, 10, -4 }, { -14439, 10, -4 }, { -40835, 10, -4 }, { 54461, 10, -4 }, { -8428, 10, -4 }, { -19, 10, -2 }, { -3812, 10, -4 }, { -56876, 10, -4 }, { -56395, 10, -4 }, { 5825, 10, -3 } }, y { { 19831, 10, -4 }, { 3382, 10, -3 }, { 2937, 10, -4 }, { -31011, 10, -4 }, { 265, 10, -2 }, { -12332, 10, -4 }, { 8305, 10, -4 }, { 4534, 10, -4 }, { -52, 10, -4 }, { 46, 10, -2 }, { -14174, 10, -4 }, { -1567, 10, -4 }, { 8832, 10, -4 }, { -17681, 10, -4 }, { 20125, 10, -4 }, { -2649, 10, -4 }, { -23769, 10, -4 }, { 2882, 10, -3 }, { 1447, 10, -4 }, { -14545, 10, -4 }, { -20085, 10, -4 }, { 2122, 10, -3 }, { -20663, 10, -4 }, { -20755, 10, -4 }, { -8148, 10, -4 }, { 6459, 10, -4 }, { -9741, 10, -4 }, { -26525, 10, -4 }, { -15596, 10, -4 }, { 5629, 10, -4 }, { -33649, 10, -4 }, { 23111, 10, -4 }, { 37815, 10, -4 }, { 10934, 10, -4 }, { -20601, 10, -4 }, { -29014, 10, -4 }, { -23424, 10, -4 }, { -12087, 10, -4 }, { -28227, 10, -4 }, { -5817, 10, -4 }, { -3195, 10, -4 } }, z { { 9708, 10, -4 }, { -1389, 10, -4 }, { 18621, 10, -4 }, { -12968, 10, -4 }, { -5618, 10, -4 }, { -11941, 10, -4 }, { 8444, 10, -4 }, { -2708, 10, -3 }, { -6033, 10, -4 }, { 3969, 10, -4 }, { 10089, 10, -4 }, { 4128, 10, -4 }, { -9065, 10, -4 }, { 212, 10, -2 }, { -1178, 10, -4 }, { 8611, 10, -4 }, { 5693, 10, -4 }, { 10723, 10, -4 }, { -6229, 10, -4 }, { 2931, 10, -4 }, { -8004, 10, -4 }, { 3527, 10, -4 }, { 16165, 10, -4 }, { -4663, 10, -4 }, { -10625, 10, -4 }, { -19016, 10, -4 }, { 28759, 10, -4 }, { 26556, 10, -4 }, { -19281, 10, -4 }, { 16057, 10, -4 }, { 10208, 10, -4 }, { 18887, 10, -4 }, { 15057, 10, -4 }, { -11371, 10, -4 }, { 6011, 10, -4 }, { 9074, 10, -4 }, { 24556, 10, -4 }, { 11133, 10, -4 }, { -8091, 10, -4 }, { -18689, 10, -4 }, { 20662, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342875500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 580111, 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 { 50816, 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 18342183322833201184", "11595378 159 14261355730232033450", "11828532 37 17824822485034492499", "12363563 72 18340780324589770697", "12553582 1 18265639699704868545", "12633257 1 18410586071495871225", "12892183 10 17917989456352004496", "13544653 18 18413110580094264497", "13583140 156 17917700276135308512", "13761468 95 14654581374997875951", "14341114 328 13829854651232827739", "15352361 1 18411981373120437913", "16752209 62 16153975872663209677", "19930381 70 18341613775947435935", "20600515 1 17676486185281123398", "21781051 124 16588593136485885899", "21864079 5 8934724340511709897", "23559900 14 18263360446381528073", "23572383 38 18338506530027075227", "2637199 183 8286213750702161377", "3027735 51 17750221514036282335", "463206 1 18267022950169349723", "469060 322 14189279431843484097", "508706 21 18187369783503037403", "613672 6 18411132567302805483", "9709674 26 18410859858232838265" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51022, 10, -2 }, { 1032, 10, -2 }, { 368, 10, -2 }, { 182, 10, -2 }, { 72, 10, -2 }, { 121, 10, -2 }, { 31, 10, -2 }, { -758, 10, -2 }, { -54, 10, -2 }, { -1, 10, -1 }, { -29, 10, -2 }, { -14, 10, -2 }, { -43, 10, -2 }, { 136, 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 { 1074992, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2866, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 16, 189, 335, 152, 332, 227, 56, 21, 171, 181, 31, 197, 129, 259, 10, 65, 36, 309, 225, 191, 286, 40, 265, 248, 106, 247, 111, 22, 315, 153, 159, 75, 232, 322, 134, 217, 89, 136, 2, 83, 205, 323, 108, 116, 19, 74, 126, 253, 149, 283, 77, 11, 114, 143, 230, 219, 97, 305, 289, 105, 48, 255, 245, 337, 64, 264, 290, 30, 327, 229, 118, 244, 98, 266, 160, 243, 150, 9, 66, 330, 257, 104, 295, 274, 202, 234, 192, 121, 4, 102, 174, 184, 72, 204, 63, 95, 69, 84, 333, 109, 281, 226, 240, 324, 206, 154, 246, 138, 210, 314, 242, 127, 213, 81, 59, 183, 42, 252, 55, 164, 300, 33, 87, 336, 166, 54, 145, 146, 141, 231, 275, 304, 301, 269, 44, 85, 79, 212, 233, 3, 139, 88, 142, 334, 135, 228, 62, 140, 103, 287, 91, 50, 35, 47, 293, 70, 124, 223, 67, 15, 308, 17, 53, 13, 37, 187, 331, 215, 272, 325, 51, 196, 115, 268, 188, 90, 173, 328, 207, 60, 25, 254, 318, 57, 73, 195, 6, 218, 267, 148, 26, 155, 18, 80, 311, 68, 137, 96, 76, 27, 292, 288, 99, 5, 262, 147, 316, 251, 194, 321, 34, 165, 133, 78, 296, 193, 238, 123, 312, 82, 307, 71, 209, 303, 125, 216, 179, 190, 161, 119, 237, 157, 249, 291, 294, 258, 298, 282, 162, 250, 117, 279, 23, 201, 101, 285, 277, 211, 86, 273, 163, 299, 198, 278, 241, 32, 131, 186, 329, 14, 221, 222, 156, 317, 20, 12, 144, 276, 313, 235, 270, 256, 8, 113, 260, 208, 263, 110, 7, 203, 175, 132, 182, 45, 185, 58, 236, 120, 319, 170, 112, 39, 38, 180, 169, 176, 306, 167, 93, 199, 28, 158, 130, 128, 297, 310, 178, 41, 94, 261, 239, 284, 320, 214, 92, 100, 29, 61, 200, 46, 168, 107, 24, 271, 122, 280, 326, 224, 172, 177, 151, 302, 49, 220, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 -0.01", "11 -0.14", "12 0.12", "13 0.02", "14 0.14", "15 0.1", "16 0.12", "17 -0.15", "18 0.29", "19 -0.15", "2 -0.29", "20 -0.14", "21 0.62", "22 0.57", "24 -0.15", "25 -0.15", "26 0.54", "29 0.37", "3 -0.53", "30 0.37", "31 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.45", "5 -0.57", "6 -0.49", "7 -0.55", "8 -0.56", "9 0.06" } }, { 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 { "10", "1 23 hydrophobe", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 1 9 10 13 15 rings", "6 11 12 17 19 24 25 rings", "6 6 9 10 16 20 21 rings" } } }, count { heavy-atom 26, 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 27 } } }