PC-Compounds ::= { { id { id cid 70440066 }, 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 { o, o, o, o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 16, 21, 18, 48, 22, 49, 21, 23, 24, 30, 54, 30, 9, 10, 11, 15, 16, 12, 31, 32, 13, 21, 14, 33, 34, 14, 35, 36, 37, 38, 18, 20, 17, 19, 39, 40, 22, 41, 20, 42, 43, 44, 23, 45, 46, 47, 25, 26, 27, 50, 28, 51, 29, 30, 29, 52, 53 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, 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, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 18, above 2, top 15, bottom 22, below 41, parity any, type tetrahedral }, tetrahedral { center 22, above 3, top 18, bottom 23, below 45, 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 { { -10158, 10, -4 }, { 42386, 10, -4 }, { 35807, 10, -4 }, { -29381, 10, -4 }, { 10439, 10, -4 }, { -36224, 10, -4 }, { -45441, 10, -4 }, { 3234, 10, -4 }, { 1025, 10, -3 }, { 11082, 10, -4 }, { -9843, 10, -4 }, { 4113, 10, -4 }, { -17757, 10, -4 }, { -10394, 10, -4 }, { 23895, 10, -4 }, { 3296, 10, -4 }, { 9049, 10, -4 }, { 3038, 10, -3 }, { 24261, 10, -4 }, { 30411, 10, -4 }, { -17353, 10, -4 }, { 33395, 10, -4 }, { 22296, 10, -4 }, { -1454, 10, -4 }, { -12593, 10, -4 }, { -2433, 10, -4 }, { -24707, 10, -4 }, { -14549, 10, -4 }, { -25685, 10, -4 }, { -36321, 10, -4 }, { 20943, 10, -4 }, { 12174, 10, -4 }, { 9337, 10, -4 }, { 4636, 10, -4 }, { -27221, 10, -4 }, { -20285, 10, -4 }, { -10893, 10, -4 }, { -15312, 10, -4 }, { 4817, 10, -4 }, { 6034, 10, -4 }, { 24422, 10, -4 }, { 28097, 10, -4 }, { 27283, 10, -4 }, { 40438, 10, -4 }, { 42668, 10, -4 }, { 2517, 10, -3 }, { 20964, 10, -4 }, { 46293, 10, -4 }, { 43481, 10, -4 }, { -11595, 10, -4 }, { 5887, 10, -4 }, { -15334, 10, -4 }, { -35061, 10, -4 }, { -44072, 10, -4 } }, y { { -6503, 10, -4 }, { -10209, 10, -4 }, { 1087, 10, -3 }, { -16071, 10, -4 }, { 17257, 10, -4 }, { 463, 10, -4 }, { 6014, 10, -4 }, { -18134, 10, -4 }, { -8166, 10, -4 }, { -26119, 10, -4 }, { -20838, 10, -4 }, { -38828, 10, -4 }, { -30774, 10, -4 }, { -35918, 10, -4 }, { -2662, 10, -4 }, { -333, 10, -3 }, { 6081, 10, -4 }, { -2642, 10, -4 }, { 5193, 10, -4 }, { 3283, 10, -4 }, { -14268, 10, -4 }, { 11423, 10, -4 }, { 21611, 10, -4 }, { 20677, 10, -4 }, { 12409, 10, -4 }, { 32433, 10, -4 }, { 15897, 10, -4 }, { 35921, 10, -4 }, { 27653, 10, -4 }, { 7276, 10, -4 }, { -28939, 10, -4 }, { -2009, 10, -3 }, { -42741, 10, -4 }, { -46586, 10, -4 }, { -26307, 10, -4 }, { -39288, 10, -4 }, { -28437, 10, -4 }, { -44957, 10, -4 }, { 3972, 10, -4 }, { 16303, 10, -4 }, { -7204, 10, -4 }, { 14396, 10, -4 }, { -3107, 10, -4 }, { 7246, 10, -4 }, { 15207, 10, -4 }, { 31204, 10, -4 }, { 2313, 10, -3 }, { -1072, 10, -3 }, { 5089, 10, -4 }, { 3301, 10, -4 }, { 3932, 10, -3 }, { 45113, 10, -4 }, { 30532, 10, -4 }, { -5351, 10, -4 } }, z { { -22244, 10, -4 }, { 5512, 10, -4 }, { 25791, 10, -4 }, { -15331, 10, -4 }, { 15727, 10, -4 }, { 18697, 10, -4 }, { -1325, 10, -4 }, { -815, 10, -4 }, { -912, 10, -3 }, { 9401, 10, -4 }, { -2764, 10, -4 }, { 14326, 10, -4 }, { 5404, 10, -4 }, { 17729, 10, -4 }, { -7132, 10, -4 }, { -19679, 10, -4 }, { -2991, 10, -3 }, { 6428, 10, -4 }, { -30823, 10, -4 }, { -17333, 10, -4 }, { -13723, 10, -4 }, { 11725, 10, -4 }, { 9134, 10, -4 }, { 9872, 10, -4 }, { 11347, 10, -4 }, { 2427, 10, -4 }, { 5376, 10, -4 }, { -3541, 10, -4 }, { -2069, 10, -4 }, { 6912, 10, -4 }, { 5568, 10, -4 }, { 18459, 10, -4 }, { 23131, 10, -4 }, { 6583, 10, -4 }, { 8676, 10, -4 }, { -1046, 10, -4 }, { 25743, 10, -4 }, { 21492, 10, -4 }, { -39804, 10, -4 }, { -27287, 10, -4 }, { 1416, 10, -3 }, { -35373, 10, -4 }, { -37321, 10, -4 }, { -15976, 10, -4 }, { 7244, 10, -4 }, { 13617, 10, -4 }, { -1624, 10, -4 }, { 14396, 10, -4 }, { 27257, 10, -4 }, { 17195, 10, -4 }, { 1302, 10, -4 }, { -9273, 10, -4 }, { -6753, 10, -4 }, { 19616, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0432D48200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 852638, 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 { 6608, 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 { "104564 63 17699282488709380472", "11244481 83 16825891053655644846", "11370993 70 17823431417682026627", "11578080 2 17030204426148028789", "12156800 1 17326931819395893156", "12422481 6 17703500107727726867", "13140716 1 18270964651624288593", "20691752 17 18410858789250302493", "20764821 26 18191880122276844211", "20905425 154 17909836435586894705", "23419403 2 12241424420621196468", "23559900 14 17754744818952514393", "3052486 1 18263656228094281299", "35225 105 18337127707959407630", "3797600 57 17244745382492439433", "392239 28 18411140225625146667", "56638632 33 16963222787432141034", "5845 1 12913835098535476278", "70251023 43 17405741098492855163", "81228 2 18270973443374688329", "9896288 288 16329327908014446002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5763, 10, -1 }, { 565, 10, -2 }, { 444, 10, -2 }, { 256, 10, -2 }, { 56, 10, -2 }, { 194, 10, -2 }, { -137, 10, -2 }, { -169, 10, -2 }, { 116, 10, -2 }, { 208, 10, -2 }, { 21, 10, -1 }, { -167, 10, -2 }, { -17, 10, -2 }, { -8, 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 { 1253149, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 311, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 235, 277, 56, 151, 312, 149, 228, 23, 252, 36, 160, 278, 43, 299, 192, 183, 260, 268, 194, 33, 205, 330, 187, 302, 139, 327, 161, 95, 281, 166, 179, 14, 60, 244, 50, 186, 77, 173, 316, 325, 75, 45, 64, 51, 326, 9, 46, 175, 287, 261, 272, 212, 294, 4, 264, 79, 48, 85, 96, 305, 42, 34, 81, 198, 84, 16, 241, 30, 282, 47, 57, 284, 291, 129, 220, 143, 322, 120, 104, 232, 40, 109, 103, 105, 15, 177, 135, 320, 76, 72, 303, 122, 285, 224, 74, 209, 222, 218, 52, 263, 271, 37, 216, 172, 127, 38, 298, 144, 150, 288, 256, 237, 116, 35, 93, 146, 136, 297, 6, 306, 293, 162, 289, 286, 44, 319, 328, 169, 10, 20, 82, 115, 119, 206, 101, 304, 39, 24, 87, 152, 255, 126, 165, 89, 26, 180, 170, 113, 153, 49, 124, 215, 13, 210, 245, 279, 102, 185, 53, 174, 137, 314, 253, 247, 107, 259, 189, 197, 92, 94, 41, 154, 221, 334, 157, 88, 250, 202, 123, 246, 97, 188, 29, 321, 132, 8, 32, 243, 280, 240, 324, 262, 258, 269, 295, 159, 90, 155, 110, 145, 199, 333, 207, 242, 28, 86, 318, 217, 19, 21, 69, 225, 31, 313, 125, 99, 309, 70, 248, 67, 274, 78, 239, 59, 118, 308, 290, 111, 62, 2, 211, 184, 156, 168, 148, 22, 270, 55, 17, 193, 73, 230, 219, 65, 134, 227, 68, 323, 131, 138, 196, 223, 307, 7, 171, 163, 213, 141, 283, 214, 249, 27, 300, 195, 266, 208, 226, 11, 3, 80, 191, 114, 130, 112, 106, 58, 108, 332, 98, 331, 200, 158, 233, 54, 292, 296, 265, 276, 190, 204, 254, 91, 147, 238, 133, 301, 234, 182, 267, 100, 275, 66, 128, 251, 83, 167, 201, 310, 176, 231, 121, 315, 12, 203, 236, 178, 273, 229, 5, 18, 117, 140, 142, 181, 257, 63, 61, 317, 71, 311, 329, 164 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.23", "10 0.14", "11 -0.12", "13 0.14", "15 -0.14", "16 -0.06", "17 0.14", "18 0.42", "19 0.14", "2 -0.68", "20 -0.29", "21 0.71", "22 0.28", "23 0.28", "24 0.08", "25 -0.15", "26 -0.15", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.63", "4 -0.57", "44 0.15", "48 0.4", "49 0.4", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "6 -0.65", "7 -0.57", "8 -0.14" } }, { 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 { 72, 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 { "13", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 6 7 30 anion", "6 1 8 9 11 16 21 rings", "6 24 25 26 27 28 29 rings", "6 8 10 11 12 13 14 rings", "6 9 15 16 17 19 20 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }