PC-Compounds ::= { { id { id cid 43955013 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 33, 33, 33 }, aid2 { 3, 4, 11, 13, 16, 25, 15, 23, 32, 14, 15, 17, 23, 26, 46, 29, 32, 51, 12, 16, 34, 15, 35, 36, 14, 18, 19, 20, 23, 37, 38, 21, 39, 22, 40, 24, 41, 22, 42, 43, 25, 44, 45, 27, 28, 29, 47, 30, 48, 31, 31, 49, 50, 33, 52, 53, 54 }, order { double, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 12, bottom 16, below 34, parity any, type tetrahedral } }, 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 }, conformers { { x { { 40892, 10, -4 }, { 54592, 10, -4 }, { 52971, 10, -4 }, { 349, 10, -2 }, { 16746, 10, -4 }, { -9467, 10, -4 }, { -88739, 10, -4 }, { 11547, 10, -4 }, { -24524, 10, -4 }, { -7209, 10, -3 }, { 43673, 10, -4 }, { 31276, 10, -4 }, { 28337, 10, -4 }, { 15245, 10, -4 }, { 19332, 10, -4 }, { 55768, 10, -4 }, { -1571, 10, -4 }, { 31502, 10, -4 }, { 5372, 10, -4 }, { 68209, 10, -4 }, { 21594, 10, -4 }, { 8527, 10, -4 }, { -12113, 10, -4 }, { 75123, 10, -4 }, { 66412, 10, -4 }, { -36822, 10, -4 }, { -48394, 10, -4 }, { -37368, 10, -4 }, { -60512, 10, -4 }, { -49487, 10, -4 }, { -61059, 10, -4 }, { -85044, 10, -4 }, { -94826, 10, -4 }, { 46264, 10, -4 }, { 3318, 10, -3 }, { 28798, 10, -4 }, { -1366, 10, -4 }, { -3966, 10, -4 }, { 41536, 10, -4 }, { -4954, 10, -4 }, { 71859, 10, -4 }, { 24034, 10, -4 }, { 759, 10, -4 }, { 85193, 10, -4 }, { 67068, 10, -4 }, { -25047, 10, -4 }, { -4796, 10, -3 }, { -28853, 10, -4 }, { -49911, 10, -4 }, { -70056, 10, -4 }, { -70871, 10, -4 }, { -91593, 10, -4 }, { -95401, 10, -4 }, { -104744, 10, -4 } }, y { { 6232, 10, -4 }, { -167, 10, -4 }, { 14236, 10, -4 }, { 378, 10, -3 }, { -2595, 10, -3 }, { -15625, 10, -4 }, { -837, 10, -4 }, { -3787, 10, -4 }, { -3629, 10, -4 }, { 5212, 10, -4 }, { -9568, 10, -4 }, { -14915, 10, -4 }, { 14111, 10, -4 }, { 8942, 10, -4 }, { -15408, 10, -4 }, { -8509, 10, -4 }, { -4791, 10, -4 }, { 26398, 10, -4 }, { 16818, 10, -4 }, { -14374, 10, -4 }, { 33795, 10, -4 }, { 29069, 10, -4 }, { -8796, 10, -4 }, { -9311, 10, -4 }, { -713, 10, -4 }, { -5124, 10, -4 }, { 781, 10, -4 }, { -12496, 10, -4 }, { -692, 10, -4 }, { -13968, 10, -4 }, { -8066, 10, -4 }, { 4836, 10, -4 }, { 12516, 10, -4 }, { -16369, 10, -4 }, { -25136, 10, -4 }, { -9215, 10, -4 }, { -12562, 10, -4 }, { 4679, 10, -4 }, { 30526, 10, -4 }, { 13619, 10, -4 }, { -21416, 10, -4 }, { 4333, 10, -3 }, { 34882, 10, -4 }, { -11634, 10, -4 }, { 5457, 10, -4 }, { 185, 10, -3 }, { 6533, 10, -4 }, { -17352, 10, -4 }, { -19711, 10, -4 }, { -9644, 10, -4 }, { 10424, 10, -4 }, { 22925, 10, -4 }, { 7989, 10, -4 }, { 12276, 10, -4 } }, z { { 13155, 10, -4 }, { -1453, 10, -3 }, { 1232, 10, -3 }, { 26152, 10, -4 }, { 13326, 10, -4 }, { -5215, 10, -4 }, { -10746, 10, -4 }, { 8394, 10, -4 }, { 8249, 10, -4 }, { 4813, 10, -4 }, { 5189, 10, -4 }, { -1885, 10, -4 }, { 3364, 10, -4 }, { 2874, 10, -4 }, { 7448, 10, -4 }, { -3866, 10, -4 }, { 14787, 10, -4 }, { -2563, 10, -4 }, { -3324, 10, -4 }, { -3666, 10, -4 }, { -8959, 10, -4 }, { -925, 10, -3 }, { 4625, 10, -4 }, { -14931, 10, -4 }, { -21211, 10, -4 }, { 1407, 10, -4 }, { 6486, 10, -4 }, { -10421, 10, -4 }, { -263, 10, -4 }, { -1717, 10, -3 }, { -12091, 10, -4 }, { -517, 10, -4 }, { 8016, 10, -4 }, { 13419, 10, -4 }, { -5416, 10, -4 }, { -10913, 10, -4 }, { 22513, 10, -4 }, { 19761, 10, -4 }, { -2172, 10, -4 }, { -4104, 10, -4 }, { 3672, 10, -4 }, { -13548, 10, -4 }, { -14135, 10, -4 }, { -18078, 10, -4 }, { -30052, 10, -4 }, { 16808, 10, -4 }, { 15712, 10, -4 }, { -14973, 10, -4 }, { -26382, 10, -4 }, { -17872, 10, -4 }, { 13471, 10, -4 }, { 8919, 10, -4 }, { 17955, 10, -4 }, { 3417, 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 "029EB34500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 997343, 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 { 60929, 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 14851606579399747851", "10162869 55 9799399002716503361", "10165383 225 16877666759554374890", "10816530 90 17968097568832673076", "11115154 58 18202570565942894600", "11719270 70 11815900058749155556", "12166972 35 18201720677803695520", "12236239 1 17988637532264911859", "12741549 16 17846491510208067472", "13692114 37 9367342639463887468", "13726171 33 14418397846350869479", "14068700 675 18130792231206066616", "14117953 113 18272370854741496909", "14170010 4 18408884048722711201", "14294032 229 17487631728187072417", "14918310 93 17916590826059251462", "15131766 46 15623941045560953344", "15183329 4 18342177765155978695", "15439362 3 18045790241382916780", "15475509 8 18410015429377004108", "1577012 14 18341893060865125421", "15840311 113 17989483047758281561", "15849732 13 17989205945084333775", "16090146 7 17774737419348743307", "16728300 4 13684911364030392772", "16994733 274 14201687511194963510", "18608769 82 16877952659228147899", "21057603 130 16630520710445374182", "21304304 249 14045749205613292044", "21792961 116 17603586279817086498", "23559900 14 18337954618313541640", "23576562 1 18189062069163058967", "24771293 8 18267569390410715448", "249057 3 18342739628730756423", "3004659 81 17988922271179585627", "335352 9 18408608066956327159", "3633792 109 18201441410962303928", "397830 11 17677061252434396545", "4340502 62 9007060158658105016", "465052 167 14476962307250296954", "5372103 7 16009894873782363620", "54076057 255 17676775344297503868", "58260988 393 12973874914787163486", "59682541 35 14418143915806021839", "6081469 158 17704076148910323310", "70251023 43 18046905979376135714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63282, 10, -2 }, { 2413, 10, -2 }, { 248, 10, -2 }, { 163, 10, -2 }, { 451, 10, -1 }, { 184, 10, -2 }, { -4, 10, -2 }, { -144, 10, -2 }, { 635, 10, -2 }, { -25, 10, -1 }, { 47, 10, -2 }, { -153, 10, -2 }, { -16, 10, -2 }, { -69, 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 { 1363094, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3451, 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 { 3, 285, 214, 13, 215, 251, 317, 311, 128, 316, 88, 269, 295, 290, 51, 121, 308, 155, 48, 289, 92, 169, 162, 255, 323, 240, 70, 250, 218, 338, 196, 268, 233, 170, 297, 179, 306, 273, 187, 95, 302, 281, 328, 271, 232, 236, 300, 79, 225, 41, 12, 307, 144, 247, 129, 5, 89, 40, 223, 292, 325, 314, 305, 249, 141, 260, 261, 125, 168, 62, 226, 75, 182, 96, 147, 262, 15, 158, 211, 217, 327, 275, 126, 120, 44, 239, 319, 73, 115, 248, 50, 326, 336, 181, 35, 221, 256, 97, 64, 219, 265, 185, 272, 130, 216, 114, 264, 287, 231, 279, 131, 4, 197, 93, 178, 74, 277, 55, 245, 267, 56, 329, 270, 324, 65, 254, 234, 318, 173, 180, 127, 276, 310, 337, 27, 57, 159, 150, 183, 77, 293, 107, 238, 151, 331, 322, 263, 253, 135, 108, 43, 165, 333, 203, 259, 204, 312, 60, 258, 301, 207, 190, 202, 266, 18, 84, 257, 332, 86, 198, 82, 132, 53, 246, 229, 313, 228, 160, 39, 237, 152, 111, 157, 304, 166, 252, 212, 184, 54, 91, 156, 133, 11, 80, 274, 113, 136, 7, 224, 206, 149, 189, 90, 103, 98, 33, 288, 335, 163, 1, 116, 124, 139, 78, 188, 222, 72, 195, 61, 106, 81, 320, 243, 22, 303, 192, 235, 278, 134, 148, 117, 298, 309, 201, 23, 286, 118, 20, 36, 161, 59, 85, 87, 146, 119, 210, 143, 68, 164, 34, 227, 26, 153, 2, 66, 296, 9, 242, 76, 283, 244, 28, 145, 99, 140, 291, 14, 138, 8, 154, 241, 213, 104, 83, 101, 230, 122, 186, 174, 69, 47, 71, 58, 177, 176, 17, 191, 171, 100, 208, 330, 10, 321, 105, 112, 200, 284, 37, 38, 220, 137, 25, 205, 30, 6, 339, 167, 123, 49, 175, 172, 282, 31, 194, 102, 294, 280, 16, 19, 334, 94, 142, 315, 32, 24, 29, 109, 110, 67, 63, 46, 193, 299, 42, 199, 45, 52, 21, 209 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 1.2", "10 -0.55", "11 0.29", "12 0.06", "13 -0.01", "14 0.12", "15 0.57", "16 -0.04", "17 0.36", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.57", "24 -0.15", "25 -0.01", "26 0.12", "27 -0.15", "28 -0.15", "29 0.12", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.57", "33 0.06", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.37", "6 -0.57", "7 -0.57", "8 -0.48", "9 -0.55" } }, { 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 { 76, 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 { "12", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 2 16 20 24 25 rings", "6 13 14 18 19 21 22 rings", "6 26 27 28 29 30 31 rings", "7 1 8 11 12 13 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }