PC-Compounds ::= { { id { id cid 5781107 }, 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 }, element { s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 16, 17, 14, 17, 20, 8, 12, 14, 6, 20, 43, 17, 21, 22, 9, 13, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 34, 35, 15, 36, 37, 16, 38, 39, 40, 41, 42, 19, 20, 22, 21, 23, 24, 44, 25, 45, 26, 46, 26, 47, 48 }, order { single, single, double, single, single, single, single, single, single, single, 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, double, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 13, below 27, parity any, type tetrahedral }, planar { left 18, ltop 19, lbottom 22, right 20, rtop 3, rbottom 5, 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 }, conformers { { x { { 15015, 10, -4 }, { 37213, 10, -4 }, { -9146, 10, -4 }, { 38444, 10, -4 }, { -21544, 10, -4 }, { -9023, 10, -4 }, { -55246, 10, -4 }, { 31765, 10, -4 }, { 39528, 10, -4 }, { 54407, 10, -4 }, { 6042, 10, -3 }, { 52855, 10, -4 }, { 29516, 10, -4 }, { 31759, 10, -4 }, { 21322, 10, -4 }, { 16982, 10, -4 }, { -2322, 10, -4 }, { -32656, 10, -4 }, { -33714, 10, -4 }, { -21995, 10, -4 }, { -47518, 10, -4 }, { -46615, 10, -4 }, { -24528, 10, -4 }, { -52353, 10, -4 }, { -29395, 10, -4 }, { -4317, 10, -3 }, { 21999, 10, -4 }, { 38578, 10, -4 }, { 35256, 10, -4 }, { 59571, 10, -4 }, { 55924, 10, -4 }, { 60055, 10, -4 }, { 70971, 10, -4 }, { 54154, 10, -4 }, { 57019, 10, -4 }, { 2414, 10, -3 }, { 38975, 10, -4 }, { 27031, 10, -4 }, { 12239, 10, -4 }, { 1824, 10, -3 }, { 12455, 10, -4 }, { 11945, 10, -4 }, { -29652, 10, -4 }, { -49061, 10, -4 }, { -13889, 10, -4 }, { -62964, 10, -4 }, { -22462, 10, -4 }, { -46707, 10, -4 } }, y { { -23879, 10, -4 }, { -15993, 10, -4 }, { -11902, 10, -4 }, { 55, 10, -4 }, { -29845, 10, -4 }, { -34411, 10, -4 }, { -3308, 10, -4 }, { 9389, 10, -4 }, { 10522, 10, -4 }, { 13186, 10, -4 }, { 2701, 10, -4 }, { 2027, 10, -4 }, { 23029, 10, -4 }, { -9237, 10, -4 }, { 32141, 10, -4 }, { -1099, 10, -3 }, { -23733, 10, -4 }, { -866, 10, -3 }, { 5444, 10, -4 }, { -16667, 10, -4 }, { 8093, 10, -4 }, { -12976, 10, -4 }, { 15253, 10, -4 }, { 20821, 10, -4 }, { 2809, 10, -3 }, { 3085, 10, -3 }, { 5412, 10, -4 }, { 933, 10, -4 }, { 17997, 10, -4 }, { 12936, 10, -4 }, { 23207, 10, -4 }, { -7105, 10, -4 }, { 4987, 10, -4 }, { 11327, 10, -4 }, { -6029, 10, -4 }, { 21609, 10, -4 }, { 27929, 10, -4 }, { 35717, 10, -4 }, { 27194, 10, -4 }, { 4101, 10, -3 }, { -14459, 10, -4 }, { -1629, 10, -4 }, { -35486, 10, -4 }, { -23342, 10, -4 }, { 13269, 10, -4 }, { 23016, 10, -4 }, { 36065, 10, -4 }, { 40923, 10, -4 } }, z { { -1535, 10, -4 }, { 22101, 10, -4 }, { -986, 10, -4 }, { 5292, 10, -4 }, { -6401, 10, -4 }, { -6291, 10, -4 }, { -3354, 10, -4 }, { -4064, 10, -4 }, { -17277, 10, -4 }, { -15218, 10, -4 }, { -5936, 10, -4 }, { 727, 10, -3 }, { 2523, 10, -4 }, { 13332, 10, -4 }, { -6383, 10, -4 }, { 10851, 10, -4 }, { -3132, 10, -4 }, { -2459, 10, -4 }, { 768, 10, -4 }, { -3334, 10, -4 }, { 75, 10, -4 }, { -481, 10, -3 }, { 3961, 10, -4 }, { 2618, 10, -4 }, { 6527, 10, -4 }, { 5862, 10, -4 }, { -6883, 10, -4 }, { -22567, 10, -4 }, { -2402, 10, -3 }, { -2488, 10, -3 }, { -11048, 10, -4 }, { -10845, 10, -4 }, { -407, 10, -3 }, { 12923, 10, -4 }, { 13407, 10, -4 }, { 11983, 10, -4 }, { 5074, 10, -4 }, { -14995, 10, -4 }, { -9971, 10, -4 }, { -74, 10, -3 }, { 20217, 10, -4 }, { 843, 10, -3 }, { -8508, 10, -4 }, { -7491, 10, -4 }, { 4504, 10, -4 }, { 2122, 10, -4 }, { 9068, 10, -4 }, { 7901, 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 "0058367300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 672213, 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 { 40694, 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 { "10615611 76 18041010556481977540", "10670039 82 18413390934063171828", "11513181 2 18059857203842737087", "12107183 9 18192702346394968314", "12390115 104 18059863818524466659", "12596602 18 17603865598672774635", "12978246 48 18410854348085398065", "13177829 73 18410292523787642630", "13583140 156 17676207987459561155", "14117953 113 17978221669462628645", "14739800 52 18268694177936437304", "14767858 380 18270943710376512543", "14840074 17 17749117694181834340", "15001296 14 18263921214539120305", "15163728 17 18270691861372403231", "15183329 4 18341623603328280374", "15297060 5 18060145288525747744", "15575132 122 18334856096047350053", "1601671 61 18410854344069680544", "16991971 28 17913481626910705999", "20511986 3 18186789288671697248", "20715895 44 17978218362886572993", "21864079 5 18339639057020989134", "23366157 5 18049161064839756283", "23559900 14 17913769410413223231", "245318 6 17968675915494472429", "338550 245 18409733928430192076", "38570 142 17822590369044770934", "437795 70 18198085654366595068", "474 4 17894910741423328074", "5895379 119 18341612663882916912", "6328613 192 18262244443002515028", "6371009 1 18339625807300030293", "6608658 132 18270950341331400263", "6700243 42 17482583036236428006", "7064713 232 18269263586898263601", "7808743 9 18412544318594561426", "9981440 41 18409454665789303315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50725, 10, -2 }, { 1397, 10, -2 }, { 395, 10, -2 }, { 124, 10, -2 }, { 239, 10, -2 }, { 2, 10, -2 }, { 19, 10, -2 }, { 664, 10, -2 }, { -108, 10, -2 }, { -246, 10, -2 }, { -26, 10, -2 }, { 183, 10, -2 }, { -1, 10, -1 }, { -254, 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 { 1079368, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2856, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 350, 16, 159, 360, 29, 233, 102, 332, 179, 324, 301, 75, 361, 19, 166, 127, 4, 140, 220, 23, 15, 85, 202, 283, 34, 319, 273, 167, 263, 265, 358, 8, 206, 200, 287, 275, 175, 21, 49, 117, 317, 72, 44, 67, 2, 41, 262, 6, 186, 156, 270, 313, 1, 181, 74, 82, 253, 24, 64, 219, 40, 46, 344, 312, 207, 346, 295, 136, 272, 185, 66, 59, 54, 260, 143, 51, 176, 30, 109, 114, 249, 93, 286, 190, 298, 25, 12, 122, 124, 357, 178, 257, 205, 63, 56, 187, 289, 318, 351, 209, 221, 158, 337, 128, 349, 53, 9, 96, 7, 22, 213, 5, 163, 338, 70, 269, 208, 214, 224, 306, 87, 196, 218, 296, 192, 14, 177, 362, 281, 32, 83, 348, 309, 137, 354, 36, 17, 11, 184, 108, 68, 237, 307, 73, 130, 326, 155, 266, 76, 50, 35, 211, 62, 335, 330, 31, 254, 147, 195, 352, 322, 268, 42, 79, 230, 278, 353, 119, 347, 212, 229, 10, 308, 99, 26, 78, 234, 329, 133, 171, 194, 129, 240, 52, 172, 131, 168, 315, 193, 327, 94, 356, 274, 169, 227, 204, 71, 134, 151, 339, 235, 47, 316, 81, 232, 216, 304, 150, 126, 261, 112, 80, 120, 247, 305, 290, 231, 252, 250, 226, 320, 61, 160, 20, 293, 121, 331, 203, 342, 259, 267, 174, 103, 217, 113, 60, 277, 164, 45, 43, 279, 90, 288, 144, 39, 282, 173, 321, 106, 104, 197, 258, 276, 271, 100, 110, 242, 116, 299, 222, 123, 92, 302, 188, 311, 183, 355, 314, 300, 264, 125, 88, 77, 297, 246, 215, 334, 285, 28, 199, 225, 170, 65, 244, 138, 291, 98, 111, 341, 84, 48, 201, 13, 89, 333, 245, 292, 359, 336, 241, 340, 255, 115, 345, 239, 86, 149, 363, 18, 58, 180, 142, 161, 248, 198, 69, 154, 251, 135, 323, 294, 118, 141, 182, 243, 91, 37, 148, 152, 284, 101, 146, 162, 223, 97, 236, 27, 325, 310, 210, 280, 145, 132, 33, 55, 38, 256, 303, 189, 107, 228, 157, 139, 343, 165, 238, 105, 95, 328, 57, 153, 191 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.37", "12 0.3", "14 0.57", "16 0.29", "17 0.74", "18 -0.01", "19 0.03", "2 -0.57", "20 0.18", "21 0.18", "22 0.38", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.23", "4 -0.66", "43 0.4", "44 0.06", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.46", "6 -0.49", "7 -0.63", "8 0.3" } }, { 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 { 66, 10, -1 } }, { 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 { "8", "1 15 hydrophobe", "1 2 acceptor", "1 5 donor", "1 7 acceptor", "5 3 5 6 17 20 rings", "5 7 18 19 21 22 rings", "6 19 21 23 24 25 26 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }