PC-Compounds ::= { { id { id cid 23724712 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21 }, aid2 { 8, 20, 49, 20, 5, 6, 8, 22, 9, 10, 23, 7, 24, 25, 11, 26, 27, 12, 15, 28, 29, 12, 30, 13, 31, 32, 33, 14, 34, 35, 16, 36, 37, 17, 38, 18, 39, 40, 19, 43, 20, 41, 42, 21, 44, 45, 46, 47, 48 }, order { double, single, single, double, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 6, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 9, bottom 10, below 23, parity clockwise, type tetrahedral }, planar { left 15, ltop 9, lbottom 38, right 17, rtop 19, rbottom 43, 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 }, conformers { { x { { 1356, 10, -3 }, { -87558, 10, -4 }, { -80309, 10, -4 }, { 21973, 10, -4 }, { 36451, 10, -4 }, { 11205, 10, -4 }, { -2701, 10, -4 }, { 22986, 10, -4 }, { 3876, 10, -3 }, { 44251, 10, -4 }, { -13751, 10, -4 }, { 36961, 10, -4 }, { -27706, 10, -4 }, { -39258, 10, -4 }, { 53128, 10, -4 }, { -53007, 10, -4 }, { 60843, 10, -4 }, { -64269, 10, -4 }, { 5605, 10, -3 }, { -77941, 10, -4 }, { 50332, 10, -4 }, { 19652, 10, -4 }, { 39797, 10, -4 }, { 10967, 10, -4 }, { 13225, 10, -4 }, { -3349, 10, -4 }, { -4949, 10, -4 }, { 32926, 10, -4 }, { 34985, 10, -4 }, { 55067, 10, -4 }, { -1154, 10, -3 }, { -13785, 10, -4 }, { 40349, 10, -4 }, { -27701, 10, -4 }, { -29668, 10, -4 }, { -39153, 10, -4 }, { -37591, 10, -4 }, { 57414, 10, -4 }, { -54923, 10, -4 }, { -52981, 10, -4 }, { -62479, 10, -4 }, { -64462, 10, -4 }, { 71115, 10, -4 }, { 64658, 10, -4 }, { 48861, 10, -4 }, { 41468, 10, -4 }, { 47405, 10, -4 }, { 57704, 10, -4 }, { -9644, 10, -3 } }, y { { 24829, 10, -4 }, { -13994, 10, -4 }, { 751, 10, -3 }, { 13188, 10, -4 }, { 8321, 10, -4 }, { 2774, 10, -4 }, { 8513, 10, -4 }, { 20534, 10, -4 }, { -6715, 10, -4 }, { 15642, 10, -4 }, { -208, 10, -3 }, { 224, 10, -2 }, { 3563, 10, -4 }, { -6465, 10, -4 }, { -10199, 10, -4 }, { -129, 10, -4 }, { -16596, 10, -4 }, { -10481, 10, -4 }, { -21057, 10, -4 }, { -4419, 10, -4 }, { -35139, 10, -4 }, { 20774, 10, -4 }, { 11741, 10, -4 }, { -2457, 10, -4 }, { -4768, 10, -4 }, { 12887, 10, -4 }, { 16446, 10, -4 }, { -11859, 10, -4 }, { -1046, 10, -3 }, { 15447, 10, -4 }, { -10007, 10, -4 }, { -6776, 10, -4 }, { 2818, 10, -3 }, { 8049, 10, -4 }, { 11748, 10, -4 }, { -11217, 10, -4 }, { -14424, 10, -4 }, { -7515, 10, -4 }, { 7437, 10, -4 }, { 5158, 10, -4 }, { -17828, 10, -4 }, { -15675, 10, -4 }, { -1892, 10, -3 }, { -20981, 10, -4 }, { -14114, 10, -4 }, { -35624, 10, -4 }, { -38384, 10, -4 }, { -4228, 10, -3 }, { -1014, 10, -3 } }, z { { -12333, 10, -4 }, { -2549, 10, -4 }, { -3129, 10, -4 }, { 7322, 10, -4 }, { 9518, 10, -4 }, { 7097, 10, -4 }, { 4276, 10, -4 }, { -5849, 10, -4 }, { 8346, 10, -4 }, { -1052, 10, -4 }, { 4772, 10, -4 }, { -994, 10, -3 }, { 1891, 10, -4 }, { 2773, 10, -4 }, { 10772, 10, -4 }, { 394, 10, -4 }, { 186, 10, -3 }, { 43, 10, -3 }, { -11637, 10, -4 }, { -1843, 10, -4 }, { -11118, 10, -4 }, { 14927, 10, -4 }, { 19406, 10, -4 }, { 16734, 10, -4 }, { -605, 10, -4 }, { -5691, 10, -4 }, { 11507, 10, -4 }, { 16088, 10, -4 }, { -12, 10, -2 }, { -1507, 10, -4 }, { -248, 10, -3 }, { 14685, 10, -4 }, { -18352, 10, -4 }, { -8125, 10, -4 }, { 8936, 10, -4 }, { 12659, 10, -4 }, { -4588, 10, -4 }, { 20395, 10, -4 }, { 8105, 10, -4 }, { -922, 10, -3 }, { -7503, 10, -4 }, { 10076, 10, -4 }, { 4541, 10, -4 }, { -18441, 10, -4 }, { -16091, 10, -4 }, { -4708, 10, -4 }, { -21155, 10, -4 }, { -7291, 10, -4 }, { -4126, 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 "016A02A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 217382, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30504, 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 { "10 15 14117511064781595755", "10066227 49 18342739598935439423", "10316853 100 18411703171157681638", "10638233 991 12035446125773812175", "11719270 70 17846781806330276215", "125118 31 8646502816731330543", "13533116 47 18202563986284598698", "14216079 64 18341048532291477099", "14251757 52 11674878896726014727", "14675020 138 15052020043650289535", "14933364 13 17749385993085018825", "15183329 4 18335143085656404745", "1768 124 17917707989738895190", "20165401 70 18060134314906392975", "20397935 70 17632298952255744702", "20645477 70 18335139800296359224", "21150785 3 14273458068052174083", "21315759 40 18060421344166320875", "21315763 28 18334572474119455225", "221357 26 17821723940127042069", "22224240 67 12031781470344531337", "23081809 10 18131080346344414337", "28498 318 18342172242292090683", "29717793 49 18335420179365598713", "3004659 81 18335136492369746770", "328311 84 18040719178080874131", "4073 2 17096370708198896401", "4340502 62 11671779364757172164", "46194498 28 18113337518548311340", "59682541 52 18260838098425354590", "59755656 215 17967530147512120667", "6438161 24 18333724702708647930", "9831232 110 18409448055518162583" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41456, 10, -2 }, { 2301, 10, -2 }, { 279, 10, -2 }, { 107, 10, -2 }, { 5758, 10, -2 }, { 101, 10, -2 }, { -9, 10, -2 }, { 1392, 10, -2 }, { -274, 10, -2 }, { -621, 10, -2 }, { -139, 10, -2 }, { -151, 10, -2 }, { 0, 10, 0 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 814052, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2474, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 161, 208, 49, 246, 138, 135, 142, 321, 145, 280, 108, 218, 105, 39, 344, 216, 110, 162, 126, 198, 14, 235, 71, 267, 15, 304, 206, 159, 249, 97, 69, 116, 331, 48, 240, 111, 54, 103, 13, 273, 311, 89, 183, 113, 238, 187, 307, 3, 310, 171, 51, 153, 23, 308, 47, 244, 79, 104, 45, 62, 320, 255, 282, 26, 124, 31, 59, 212, 200, 66, 202, 287, 19, 227, 70, 191, 67, 339, 250, 188, 130, 286, 293, 220, 289, 5, 201, 151, 63, 76, 152, 6, 189, 290, 341, 343, 94, 292, 258, 4, 109, 333, 337, 27, 93, 210, 154, 190, 30, 28, 297, 242, 165, 264, 81, 137, 234, 7, 139, 318, 322, 55, 88, 328, 102, 21, 334, 269, 233, 330, 237, 84, 181, 122, 248, 281, 174, 8, 72, 296, 283, 120, 279, 57, 226, 52, 118, 127, 77, 9, 134, 268, 68, 299, 325, 86, 323, 241, 265, 173, 146, 53, 149, 259, 184, 106, 91, 209, 263, 44, 43, 291, 61, 117, 303, 335, 313, 12, 175, 144, 166, 158, 64, 176, 338, 245, 170, 24, 96, 73, 301, 18, 164, 17, 131, 257, 121, 272, 155, 274, 150, 136, 35, 119, 11, 262, 169, 172, 133, 213, 319, 157, 306, 214, 324, 34, 168, 185, 32, 195, 230, 107, 2, 147, 56, 82, 204, 143, 194, 288, 222, 300, 224, 100, 75, 284, 223, 342, 92, 271, 177, 251, 125, 42, 167, 74, 85, 295, 270, 37, 229, 305, 29, 99, 317, 236, 186, 252, 314, 302, 128, 329, 285, 346, 294, 25, 101, 58, 193, 277, 40, 148, 312, 315, 50, 22, 114, 80, 41, 199, 129, 316, 196, 275, 178, 98, 340, 87, 192, 211, 205, 95, 261, 160, 90, 345, 179, 256, 16, 46, 112, 123, 33, 336, 65, 225, 254, 20, 132, 215, 276, 78, 239, 228, 332, 163, 36, 141, 231, 327, 309, 203, 10, 217, 243, 219, 115, 326, 38, 266, 197, 247, 278, 83, 298, 140, 182, 221, 232, 156, 253, 207, 180, 260, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "10 -0.29", "12 -0.14", "15 -0.29", "17 -0.29", "18 0.06", "19 0.14", "2 -0.65", "20 0.66", "3 -0.57", "30 0.15", "33 0.15", "38 0.15", "4 0.06", "43 0.15", "49 0.5", "5 0.14", "8 0.49", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 114, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "3 2 3 20 anion", "5 4 5 8 10 12 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }