PC-Compounds ::= { { id { id cid 68467182 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25 }, aid2 { 16, 43, 16, 18, 44, 23, 45, 7, 9, 30, 13, 14, 35, 8, 16, 26, 10, 27, 28, 12, 15, 29, 11, 14, 13, 17, 18, 19, 20, 31, 32, 33, 34, 21, 36, 24, 23, 37, 22, 38, 22, 39, 40, 25, 25, 41, 42 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 16, below 26, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 12, bottom 15, below 29, 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 }, conformers { { x { { -29883, 10, -4 }, { -37814, 10, -4 }, { -23602, 10, -4 }, { 15913, 10, -4 }, { -18536, 10, -4 }, { 24934, 10, -4 }, { -15715, 10, -4 }, { -4894, 10, -4 }, { -24339, 10, -4 }, { 8051, 10, -4 }, { 18068, 10, -4 }, { -13721, 10, -4 }, { 28549, 10, -4 }, { 12562, 10, -4 }, { -3249, 10, -3 }, { -2887, 10, -3 }, { 19226, 10, -4 }, { -13889, 10, -4 }, { -3705, 10, -4 }, { 40179, 10, -4 }, { 30801, 10, -4 }, { 41104, 10, -4 }, { 6141, 10, -4 }, { -4042, 10, -4 }, { 5972, 10, -4 }, { -12091, 10, -4 }, { -8691, 10, -4 }, { -3387, 10, -4 }, { -31747, 10, -4 }, { -24572, 10, -4 }, { 8093, 10, -4 }, { -26445, 10, -4 }, { -40767, 10, -4 }, { -36816, 10, -4 }, { 30596, 10, -4 }, { 11283, 10, -4 }, { -3456, 10, -4 }, { 48202, 10, -4 }, { 31746, 10, -4 }, { 50003, 10, -4 }, { -4048, 10, -4 }, { 1362, 10, -3 }, { -38465, 10, -4 }, { -22081, 10, -4 }, { 14531, 10, -4 } }, y { { 22578, 10, -4 }, { 2444, 10, -3 }, { -1738, 10, -3 }, { -3246, 10, -3 }, { 6782, 10, -4 }, { 13426, 10, -4 }, { 14823, 10, -4 }, { 25512, 10, -4 }, { -6037, 10, -4 }, { 19906, 10, -4 }, { 14198, 10, -4 }, { -15847, 10, -4 }, { 10213, 10, -4 }, { 19288, 10, -4 }, { -11521, 10, -4 }, { 21169, 10, -4 }, { 12032, 10, -4 }, { -21022, 10, -4 }, { -19688, 10, -4 }, { 4145, 10, -4 }, { 5973, 10, -4 }, { 2098, 10, -4 }, { -28707, 10, -4 }, { -30039, 10, -4 }, { -33882, 10, -4 }, { 8561, 10, -4 }, { 32492, 10, -4 }, { 31642, 10, -4 }, { -4596, 10, -4 }, { 11941, 10, -4 }, { 22475, 10, -4 }, { -12805, 10, -4 }, { -4779, 10, -4 }, { -21282, 10, -4 }, { 11696, 10, -4 }, { 14983, 10, -4 }, { -15658, 10, -4 }, { 1121, 10, -4 }, { 427, 10, -3 }, { -2596, 10, -4 }, { -34146, 10, -4 }, { -40905, 10, -4 }, { 2654, 10, -3 }, { -21946, 10, -4 }, { -2788, 10, -3 } }, z { { 18922, 10, -4 }, { -2248, 10, -4 }, { 19454, 10, -4 }, { -15911, 10, -4 }, { -10595, 10, -4 }, { -1897, 10, -3 }, { 1275, 10, -4 }, { -172, 10, -3 }, { -6891, 10, -4 }, { -6097, 10, -4 }, { 2243, 10, -4 }, { -2333, 10, -4 }, { -608, 10, -3 }, { -19082, 10, -4 }, { -18624, 10, -4 }, { 5448, 10, -4 }, { 16118, 10, -4 }, { 1062, 10, -3 }, { -11247, 10, -4 }, { -1202, 10, -4 }, { 2114, 10, -3 }, { 12594, 10, -4 }, { -7212, 10, -4 }, { 14657, 10, -4 }, { 5741, 10, -4 }, { 9516, 10, -4 }, { -9314, 10, -4 }, { 7267, 10, -4 }, { 1072, 10, -4 }, { -16986, 10, -4 }, { -28397, 10, -4 }, { -27675, 10, -4 }, { -21119, 10, -4 }, { -16139, 10, -4 }, { -2716, 10, -3 }, { 22915, 10, -4 }, { -21342, 10, -4 }, { -7847, 10, -4 }, { 31831, 10, -4 }, { 16708, 10, -4 }, { 24718, 10, -4 }, { 8944, 10, -4 }, { 21546, 10, -4 }, { 27905, 10, -4 }, { -2438, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0414B9EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 477771, 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 { 61046, 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 { "12156800 1 15726214250148714506", "12422481 6 17904179457258098066", "12553582 1 17761783166248384932", "12592029 89 17968641732477503901", "12788726 201 18126572451470373877", "128993 33 17186743043451427214", "133893 2 17903056864328282253", "14178342 30 18343295942564293797", "16752209 62 18338229483198505029", "20691752 17 17897443895827785863", "20905425 154 18198332957955867726", "23419403 2 16400642476350270687", "23728640 28 18339068410528417130", "35225 105 17700168574769121033", "539174 4 18052525587119948697", "70251023 43 16036627587050371014", "81228 2 18128260188955239593", "90525 40 18334017223987562104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48105, 10, -2 }, { 583, 10, -2 }, { 427, 10, -2 }, { 202, 10, -2 }, { 253, 10, -2 }, { 213, 10, -2 }, { -17, 10, -2 }, { -224, 10, -2 }, { -84, 10, -2 }, { -229, 10, -2 }, { -16, 10, -2 }, { 2, 10, -1 }, { 13, 10, -2 }, { -52, 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 { 1043155, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2635, 10, -1 } } } } }, 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, 130, 126, 209, 330, 231, 111, 489, 187, 167, 110, 395, 4, 430, 223, 8, 314, 134, 297, 316, 19, 7, 334, 186, 274, 172, 72, 169, 155, 427, 157, 35, 449, 284, 507, 277, 166, 176, 435, 93, 47, 255, 22, 43, 50, 63, 364, 6, 355, 123, 472, 3, 137, 150, 31, 17, 5, 97, 257, 389, 233, 207, 11, 432, 219, 477, 210, 514, 144, 129, 246, 133, 436, 285, 296, 337, 218, 463, 301, 106, 283, 48, 99, 319, 474, 92, 249, 59, 196, 190, 179, 118, 206, 104, 278, 122, 65, 154, 335, 125, 501, 13, 522, 383, 135, 51, 71, 87, 354, 44, 36, 247, 404, 216, 23, 268, 165, 26, 136, 96, 73, 102, 339, 21, 64, 112, 473, 37, 517, 9, 95, 163, 351, 479, 448, 88, 82, 74, 289, 439, 183, 170, 68, 14, 487, 467, 105, 326, 2, 20, 396, 421, 424, 79, 29, 406, 212, 251, 158, 153, 184, 53, 120, 453, 18, 28, 347, 16, 161, 331, 40, 117, 61, 116, 30, 24, 86, 62, 56, 323, 119, 91, 27, 273, 515, 221, 291, 10, 81, 525, 42, 15, 189, 12, 38, 78, 34, 39, 536, 523 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.65", "10 -0.18", "12 -0.14", "13 -0.15", "14 -0.3", "16 0.66", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "3 -0.53", "30 0.36", "31 0.15", "35 0.27", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "44 0.45", "45 0.45", "5 -0.9", "6 0.03", "7 0.33", "8 0.18", "9 0.41" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "3 1 2 16 anion", "5 6 10 11 13 14 rings", "6 11 13 17 20 21 22 rings", "6 12 18 19 23 24 25 rings" } } }, count { heavy-atom 25, 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 7 } } }