PC-Compounds ::= { { id { id cid 54691640 }, 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 }, element { s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 14, 15, 15, 17, 17, 17, 18, 18, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 11, 13, 13, 17, 14, 36, 20, 26, 16, 19, 10, 16, 27, 18, 19, 31, 22, 11, 12, 14, 13, 22, 15, 16, 28, 19, 29, 30, 20, 21, 23, 24, 32, 25, 33, 25, 34, 35, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 17153, 10, -4 }, { -7913, 10, -4 }, { 42096, 10, -4 }, { -2091, 10, -4 }, { 3357, 10, -3 }, { -35544, 10, -4 }, { 18898, 10, -4 }, { -18535, 10, -4 }, { -13385, 10, -4 }, { 15444, 10, -4 }, { 23329, 10, -4 }, { 429, 10, -3 }, { 4008, 10, -4 }, { 34995, 10, -4 }, { 3839, 10, -3 }, { 30153, 10, -4 }, { -20293, 10, -4 }, { -20818, 10, -4 }, { -25818, 10, -4 }, { -12542, 10, -4 }, { -31458, 10, -4 }, { -5473, 10, -4 }, { -14906, 10, -4 }, { -33823, 10, -4 }, { -25547, 10, -4 }, { 5821, 10, -4 }, { 12974, 10, -4 }, { 47188, 10, -4 }, { -15831, 10, -4 }, { -28465, 10, -4 }, { -10688, 10, -4 }, { -38322, 10, -4 }, { -8915, 10, -4 }, { -42104, 10, -4 }, { -27397, 10, -4 }, { 49727, 10, -4 }, { 13661, 10, -4 }, { 10887, 10, -4 }, { -7, 10, -4 } }, y { { 23155, 10, -4 }, { 37036, 10, -4 }, { 6694, 10, -4 }, { -15466, 10, -4 }, { -23051, 10, -4 }, { 17781, 10, -4 }, { -5581, 10, -4 }, { 5781, 10, -4 }, { 11273, 10, -4 }, { 5549, 10, -4 }, { 9242, 10, -4 }, { 14095, 10, -4 }, { 24165, 10, -4 }, { 2125, 10, -4 }, { -8662, 10, -4 }, { -13126, 10, -4 }, { 29593, 10, -4 }, { -7532, 10, -4 }, { 17113, 10, -4 }, { -17892, 10, -4 }, { -10235, 10, -4 }, { 12537, 10, -4 }, { -30957, 10, -4 }, { -23301, 10, -4 }, { -33662, 10, -4 }, { -26674, 10, -4 }, { -8156, 10, -4 }, { -14557, 10, -4 }, { 27345, 10, -4 }, { 3669, 10, -3 }, { 6917, 10, -4 }, { -2811, 10, -4 }, { -39509, 10, -4 }, { -2542, 10, -3 }, { -4383, 10, -3 }, { 797, 10, -4 }, { -2291, 10, -3 }, { -31213, 10, -4 }, { -33944, 10, -4 } }, z { { 10882, 10, -4 }, { 1443, 10, -4 }, { 17745, 10, -4 }, { 17873, 10, -4 }, { -18501, 10, -4 }, { -1516, 10, -4 }, { -15089, 10, -4 }, { 9375, 10, -4 }, { -28248, 10, -4 }, { -7556, 10, -4 }, { 3146, 10, -4 }, { -9491, 10, -4 }, { -84, 10, -4 }, { 6917, 10, -4 }, { -336, 10, -4 }, { -12093, 10, -4 }, { 12506, 10, -4 }, { 5138, 10, -4 }, { 596, 10, -3 }, { 9464, 10, -4 }, { -3466, 10, -4 }, { -19853, 10, -4 }, { 5187, 10, -4 }, { -7745, 10, -4 }, { -3418, 10, -4 }, { 21761, 10, -4 }, { -22919, 10, -4 }, { 2011, 10, -4 }, { 22242, 10, -4 }, { 14113, 10, -4 }, { 15755, 10, -4 }, { -7268, 10, -4 }, { 8114, 10, -4 }, { -14446, 10, -4 }, { -6757, 10, -4 }, { 19031, 10, -4 }, { 28417, 10, -4 }, { 13175, 10, -4 }, { 27518, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342873800000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 69492, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50818, 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 { "11370993 70 17988920072082711062", "11578080 2 15767766933165939081", "12156800 1 12884641488475492290", "12553582 1 18122926470484913627", "12633257 1 18340206396431078472", "12788726 201 18264502847858332953", "13583140 156 17346590898458486928", "14081887 123 18340760477577531784", "14223421 5 18129945705614647392", "19591789 44 17763192340659964115", "19930381 70 17911516820293744543", "20600515 1 17751067210134101548", "20905425 154 17614021594162315161", "21421861 104 17906191877079940465", "23184049 29 18267311000328780401", "23419403 2 17688833808119646877", "23559900 14 18124588945014823089", "238 59 16755784010362151999", "3380486 77 17531514499254259930", "35225 105 18190747422935605044", "463206 1 17548133789059515839", "513532 50 17113480286212426647", "5262128 65 18194692689631040242", "5265222 85 17690317848685944366", "81228 2 18261120659801840108", "9709674 26 18272091616777881198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50435, 10, -2 }, { 602, 10, -2 }, { 446, 10, -2 }, { 196, 10, -2 }, { 233, 10, -2 }, { 82, 10, -2 }, { -54, 10, -2 }, { -302, 10, -2 }, { 4, 10, -2 }, { -24, 10, -1 }, { 76, 10, -2 }, { 51, 10, -2 }, { -33, 10, -2 }, { 56, 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 { 10696, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2811, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 18, 124, 130, 11, 146, 156, 83, 234, 175, 164, 281, 134, 58, 309, 286, 19, 1, 64, 245, 355, 107, 319, 113, 112, 283, 17, 327, 162, 25, 166, 120, 148, 209, 126, 110, 95, 295, 303, 2, 278, 68, 293, 144, 104, 91, 320, 244, 92, 111, 168, 349, 159, 15, 274, 204, 16, 82, 4, 181, 158, 193, 27, 7, 201, 153, 147, 300, 98, 350, 118, 206, 174, 296, 253, 229, 199, 87, 49, 86, 22, 3, 235, 191, 228, 179, 317, 79, 219, 121, 264, 260, 125, 59, 250, 160, 273, 29, 63, 210, 265, 203, 246, 93, 239, 344, 310, 8, 139, 44, 14, 230, 24, 291, 48, 332, 36, 334, 88, 197, 99, 307, 343, 57, 255, 127, 221, 326, 299, 217, 216, 37, 23, 318, 324, 167, 131, 76, 312, 96, 292, 42, 69, 145, 178, 6, 249, 60, 173, 50, 335, 143, 243, 237, 21, 315, 75, 81, 89, 74, 214, 323, 157, 314, 227, 9, 348, 102, 32, 137, 80, 211, 266, 345, 198, 54, 231, 165, 151, 40, 297, 46, 72, 52, 248, 232, 66, 84, 180, 316, 161, 252, 43, 103, 94, 65, 208, 73, 77, 329, 225, 322, 41, 215, 150, 276, 347, 338, 85, 288, 287, 328, 136, 195, 194, 282, 26, 279, 212, 45, 116, 311, 70, 10, 186, 340, 302, 90, 142, 233, 141, 171, 262, 220, 339, 223, 356, 20, 269, 47, 187, 53, 280, 256, 305, 170, 294, 97, 176, 330, 242, 12, 13, 218, 154, 117, 275, 152, 236, 357, 241, 55, 247, 105, 304, 263, 224, 188, 30, 202, 185, 342, 261, 289, 140, 354, 155, 149, 133, 259, 192, 196, 122, 222, 308, 190, 353, 351, 182, 172, 135, 325, 38, 336, 271, 341, 189, 213, 298, 290, 28, 313, 226, 331, 132, 31, 346, 33, 272, 177, 270, 277, 39, 268, 61, 267, 240, 115, 56, 35, 254, 238, 128, 284, 285, 337, 34, 169, 306, 333, 200, 51, 119, 207, 101, 78, 257, 67, 352, 251, 114, 108, 183, 100, 123, 321, 205, 109, 62, 184, 106, 301, 258, 138, 71, 129, 163 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 0.06", "11 -0.01", "12 0.02", "13 0.1", "14 0.12", "15 -0.14", "16 0.62", "17 0.29", "18 0.12", "19 0.57", "2 -0.29", "20 0.08", "21 -0.15", "22 0.54", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 0.37", "28 0.15", "3 -0.53", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "4 -0.36", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.55", "9 -0.56" } }, { 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 { "10", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 1 10 11 12 13 rings", "6 18 20 21 23 24 25 rings", "6 7 10 11 14 15 16 rings" } } }, count { heavy-atom 26, 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 27 } } }