PC-Compound ::= { id { id cid 14427 }, 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 }, element { f, f, f, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 25, 25, 25, 18, 19, 13, 14, 16, 7, 8, 9, 10, 11, 26, 27, 12, 28, 29, 13, 30, 31, 14, 32, 33, 15, 34, 35, 15, 36, 37, 38, 39, 40, 41, 42, 43, 17, 44, 45, 18, 46, 47, 48, 49, 20, 21, 22, 50, 23, 51, 24, 25, 24, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -50287, 10, -4 }, { -53735, 10, -4 }, { -34941, 10, -4 }, { -19537, 10, -4 }, { 1361, 10, -3 }, { 36104, 10, -4 }, { 40087, 10, -4 }, { 4862, 10, -3 }, { 24435, 10, -4 }, { 31056, 10, -4 }, { 46882, 10, -4 }, { 55551, 10, -4 }, { 18157, 10, -4 }, { 24656, 10, -4 }, { 59035, 10, -4 }, { 7254, 10, -4 }, { 1391, 10, -4 }, { -8941, 10, -4 }, { -25997, 10, -4 }, { -31575, 10, -4 }, { -26907, 10, -4 }, { -38153, 10, -4 }, { -33485, 10, -4 }, { -39108, 10, -4 }, { -44172, 10, -4 }, { 31268, 10, -4 }, { 46947, 10, -4 }, { 55896, 10, -4 }, { 46151, 10, -4 }, { 27634, 10, -4 }, { 16584, 10, -4 }, { 23631, 10, -4 }, { 39297, 10, -4 }, { 49994, 10, -4 }, { 39763, 10, -4 }, { 49172, 10, -4 }, { 64718, 10, -4 }, { 9579, 10, -4 }, { 2524, 10, -3 }, { 21217, 10, -4 }, { 32223, 10, -4 }, { 63249, 10, -4 }, { 66813, 10, -4 }, { -746, 10, -4 }, { 1442, 10, -3 }, { -3657, 10, -4 }, { 899, 10, -3 }, { -13039, 10, -4 }, { -4075, 10, -4 }, { -30794, 10, -4 }, { -2296, 10, -3 }, { -34296, 10, -4 }, { -44207, 10, -4 } }, y { { 2817, 10, -3 }, { 14414, 10, -4 }, { 25278, 10, -4 }, { -23501, 10, -4 }, { -13534, 10, -4 }, { 3228, 10, -4 }, { 13591, 10, -4 }, { -28, 10, -4 }, { 8695, 10, -4 }, { -959, 10, -3 }, { 26033, 10, -4 }, { 12368, 10, -4 }, { -1922, 10, -4 }, { -19657, 10, -4 }, { 22404, 10, -4 }, { -23368, 10, -4 }, { -34791, 10, -4 }, { -29751, 10, -4 }, { -13196, 10, -4 }, { -2926, 10, -4 }, { -1313, 10, -3 }, { 7556, 10, -4 }, { -2648, 10, -4 }, { 7694, 10, -4 }, { 18611, 10, -4 }, { 16661, 10, -4 }, { 8887, 10, -4 }, { -5448, 10, -4 }, { -674, 10, -3 }, { 17157, 10, -4 }, { 12601, 10, -4 }, { -6856, 10, -4 }, { -14463, 10, -4 }, { 32571, 10, -4 }, { 31783, 10, -4 }, { 17146, 10, -4 }, { 9336, 10, -4 }, { 2678, 10, -4 }, { -4893, 10, -4 }, { -27843, 10, -4 }, { -23809, 10, -4 }, { 31461, 10, -4 }, { 18162, 10, -4 }, { -18615, 10, -4 }, { -27431, 10, -4 }, { -41539, 10, -4 }, { -4091, 10, -3 }, { -38306, 10, -4 }, { -23048, 10, -4 }, { -3083, 10, -4 }, { -21142, 10, -4 }, { -2576, 10, -4 }, { 15761, 10, -4 } }, z { { -1174, 10, -4 }, { 15236, 10, -4 }, { 13959, 10, -4 }, { 3667, 10, -4 }, { 6012, 10, -4 }, { -3967, 10, -4 }, { -14784, 10, -4 }, { 4615, 10, -4 }, { 4645, 10, -4 }, { -11052, 10, -4 }, { -9083, 10, -4 }, { 10287, 10, -4 }, { 13741, 10, -4 }, { -1452, 10, -4 }, { -638, 10, -4 }, { 14775, 10, -4 }, { 654, 10, -3 }, { -3445, 10, -4 }, { -2654, 10, -4 }, { 4871, 10, -4 }, { -16525, 10, -4 }, { -1565, 10, -4 }, { -2296, 10, -3 }, { -15481, 10, -4 }, { 6432, 10, -4 }, { -20546, 10, -4 }, { -21959, 10, -4 }, { -1581, 10, -4 }, { 12906, 10, -4 }, { 10815, 10, -4 }, { -1982, 10, -4 }, { -18682, 10, -4 }, { -16416, 10, -4 }, { -17313, 10, -4 }, { -3052, 10, -4 }, { 17808, 10, -4 }, { 1548, 10, -3 }, { 18805, 10, -4 }, { 2157, 10, -3 }, { -7836, 10, -4 }, { 5318, 10, -4 }, { 3868, 10, -4 }, { -7109, 10, -4 }, { 20588, 10, -4 }, { 22032, 10, -4 }, { 13585, 10, -4 }, { 1597, 10, -4 }, { -8943, 10, -4 }, { -10631, 10, -4 }, { 15711, 10, -4 }, { -22697, 10, -4 }, { -33791, 10, -4 }, { -20674, 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 "0000385B00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 502389, 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 { 25374, 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 { "10042902 136 11202850291811103541", "10928967 22 9511187382033234996", "10937287 8 18410856538397626835", "11049842 53 17272842113735521743", "11135609 201 18410293657173745219", "11720765 8 17770511833207345910", "12107183 9 18187629311961965018", "12363563 72 10879988081932404999", "12422481 6 17386826384448236826", "12788726 201 17417256403254288913", "13103583 49 11242238611563047094", "13544653 18 10879993570926996026", "13590594 115 17686333166881260026", "13828863 39 18339373989547206841", "14251764 30 10809886463841802224", "14251764 38 18051973916236423904", "14251764 75 18340494378594595521", "14429115 67 8718532901107620975", "14848178 96 18408598158740977902", "14950920 106 12973596751192911998", "15119646 57 17560254616433706913", "15163728 17 18272658947545684678", "151778 21 18263646169349718439", "15188451 53 12396300391601191145", "15342168 16 18264205821242795839", "15880784 105 10809342230875581518", "18222031 100 10159697980437739402", "18608769 82 18268992154251637523", "20238998 120 17544482311429221779", "21033650 10 18046366372891259958", "21365058 113 17263863390440858031", "21401589 2 18187086182438355315", "21756936 100 18342457071137431035", "21864079 5 18339921515856615859", "22393880 68 16486965241484100638", "235170 7 16558753459452275796", "23559900 14 18411982486503917842", "283562 15 18117272769259491515", "2838139 119 18201994486901657040", "312425 83 17632303337000499678", "328310 1195 16701164447850703056", "328310 18 17775015634165123720", "3459 39 18265874961118551568", "3459 83 18199186192386636958", "38570 142 18269572566760933726", "4098825 35 17988653990252965230", "437795 70 13182459881716768347", "445580 125 18335421288073718550", "46194498 28 15911904236022918888", "469060 322 16588588737790313003", "474 4 18194110825327507795", "5048184 11 18411417276616554825", "5104073 3 17895466046957182410", "5283173 99 18270682112207929456", "57724786 102 18262795164418977842", "6034566 193 18261109686466653261", "613672 6 11671769447329676175", "6328613 192 18042405893643241172", "633830 44 18411700950321531558", "7288768 16 18114187440751849507", "7808743 9 18410575123402382299", "88748 71 10159398943519174925" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48182, 10, -2 }, { 1332, 10, -2 }, { 363, 10, -2 }, { 165, 10, -2 }, { 431, 10, -2 }, { 106, 10, -2 }, { 4, 10, -1 }, { -1303, 10, -2 }, { 6, 10, -2 }, { -136, 10, -2 }, { -73, 10, -2 }, { -111, 10, -2 }, { -23, 10, -2 }, { -164, 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 { 1004586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2738, 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 { 4, 113, 314, 205, 127, 227, 2, 104, 192, 183, 315, 281, 71, 326, 239, 325, 169, 226, 117, 289, 304, 17, 195, 200, 164, 311, 145, 235, 132, 275, 255, 309, 1, 95, 97, 260, 3, 78, 259, 20, 265, 199, 188, 308, 81, 115, 322, 53, 142, 207, 99, 310, 231, 100, 148, 286, 173, 105, 124, 316, 110, 111, 107, 240, 32, 292, 218, 8, 282, 206, 86, 128, 23, 203, 143, 112, 307, 46, 151, 321, 129, 252, 73, 160, 264, 214, 103, 177, 108, 29, 168, 211, 155, 57, 96, 262, 181, 215, 312, 62, 30, 317, 18, 35, 79, 184, 204, 144, 65, 283, 55, 61, 324, 126, 137, 149, 295, 162, 279, 60, 253, 313, 242, 234, 40, 180, 256, 138, 147, 37, 238, 174, 233, 146, 182, 22, 273, 67, 189, 257, 157, 287, 167, 261, 118, 246, 187, 69, 212, 33, 36, 248, 119, 51, 170, 141, 163, 216, 193, 161, 47, 194, 320, 21, 70, 10, 302, 284, 59, 221, 31, 323, 179, 63, 201, 11, 135, 208, 58, 106, 209, 165, 271, 26, 116, 42, 109, 319, 250, 56, 153, 288, 123, 125, 191, 121, 237, 5, 186, 85, 101, 49, 217, 102, 171, 24, 88, 258, 13, 64, 198, 290, 278, 219, 276, 267, 139, 249, 84, 89, 272, 176, 225, 66, 34, 77, 266, 75, 178, 44, 254, 318, 28, 45, 38, 98, 223, 130, 156, 245, 229, 220, 72, 154, 68, 43, 274, 9, 50, 301, 6, 131, 300, 230, 7, 54, 150, 80, 27, 294, 228, 247, 120, 158, 39, 197, 41, 196, 91, 280, 136, 232, 298, 263, 305, 114, 83, 296, 268, 297, 277, 244, 122, 291, 48, 82, 52, 285, 94, 243, 19, 93, 190, 12, 90, 222, 166, 152, 299, 172, 236, 133, 87, 210, 306, 303, 134, 224, 213, 25, 293, 175, 16, 140, 269, 76, 15, 74, 270, 251, 202, 159, 241, 185, 92, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "20", "1 -0.34", "13 0.27", "14 0.27", "16 0.27", "18 0.28", "19 0.08", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 1.16", "3 -0.34", "4 -0.36", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15" } }, { 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 { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 4 acceptor", "1 5 cation", "6 19 20 21 22 23 24 rings", "6 5 6 9 10 13 14 rings", "6 6 7 8 11 12 15 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }