PC-Compounds ::= { { id { id cid 60555413 }, 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 }, element { s, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 15, 15, 15, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 12, 16, 11, 22, 25, 23, 26, 8, 10, 11, 14, 16, 18, 9, 27, 28, 13, 18, 29, 15, 30, 31, 12, 14, 32, 33, 34, 19, 35, 36, 37, 17, 20, 21, 38, 39, 40, 22, 41, 24, 42, 23, 24, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, double, single, single, single, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 13, bottom 18, 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, 46, 47, 48, 49 }, conformers { { x { { 1304, 10, -4 }, { 32415, 10, -4 }, { -54367, 10, -4 }, { -64322, 10, -4 }, { 35253, 10, -4 }, { -4285, 10, -4 }, { 56437, 10, -4 }, { 48849, 10, -4 }, { 59252, 10, -4 }, { 29188, 10, -4 }, { 28133, 10, -4 }, { 14318, 10, -4 }, { 73551, 10, -4 }, { 9431, 10, -4 }, { 2228, 10, -3 }, { -9602, 10, -4 }, { -23727, 10, -4 }, { 5768, 10, -3 }, { 17472, 10, -4 }, { -32375, 10, -4 }, { -28723, 10, -4 }, { -4602, 10, -3 }, { -51016, 10, -4 }, { -42368, 10, -4 }, { -60152, 10, -4 }, { -68606, 10, -4 }, { 50409, 10, -4 }, { 50208, 10, -4 }, { 5758, 10, -3 }, { 37004, 10, -4 }, { 22019, 10, -4 }, { 75983, 10, -4 }, { 80801, 10, -4 }, { 74913, 10, -4 }, { 15256, 10, -4 }, { 29661, 10, -4 }, { 16893, 10, -4 }, { 23064, 10, -4 }, { 11112, 10, -4 }, { 24602, 10, -4 }, { -28638, 10, -4 }, { -2258, 10, -3 }, { -45554, 10, -4 }, { -66596, 10, -4 }, { -66236, 10, -4 }, { -52348, 10, -4 }, { -66823, 10, -4 }, { -64206, 10, -4 }, { -79442, 10, -4 } }, y { { 9516, 10, -4 }, { 1535, 10, -4 }, { -13157, 10, -4 }, { 8683, 10, -4 }, { 842, 10, -3 }, { -14626, 10, -4 }, { -18347, 10, -4 }, { 12944, 10, -4 }, { 2034, 10, -4 }, { 9735, 10, -4 }, { 3004, 10, -4 }, { -1461, 10, -4 }, { 7406, 10, -4 }, { -13748, 10, -4 }, { 23114, 10, -4 }, { -2958, 10, -4 }, { 16, 10, -4 }, { -9368, 10, -4 }, { -25825, 10, -4 }, { -8068, 10, -4 }, { 10976, 10, -4 }, { -5193, 10, -4 }, { 5769, 10, -4 }, { 13853, 10, -4 }, { -24313, 10, -4 }, { 2006, 10, -3 }, { 21542, 10, -4 }, { 16629, 10, -4 }, { -174, 10, -3 }, { 8565, 10, -4 }, { 1682, 10, -4 }, { 1125, 10, -3 }, { -458, 10, -4 }, { 15544, 10, -4 }, { 25455, 10, -4 }, { 31211, 10, -4 }, { 23435, 10, -4 }, { -28875, 10, -4 }, { -34208, 10, -4 }, { -23933, 10, -4 }, { -1663, 10, -3 }, { 17491, 10, -4 }, { 22483, 10, -4 }, { -29623, 10, -4 }, { -20969, 10, -4 }, { -31168, 10, -4 }, { 18757, 10, -4 }, { 29316, 10, -4 }, { 20894, 10, -4 } }, z { { 6758, 10, -4 }, { 18545, 10, -4 }, { -13033, 10, -4 }, { 986, 10, -4 }, { -3818, 10, -4 }, { -604, 10, -4 }, { 1116, 10, -3 }, { -2506, 10, -4 }, { -5316, 10, -4 }, { -171, 10, -2 }, { 7103, 10, -4 }, { 4698, 10, -4 }, { -4779, 10, -4 }, { 782, 10, -4 }, { -18744, 10, -4 }, { 229, 10, -3 }, { 1931, 10, -4 }, { 3916, 10, -4 }, { -2019, 10, -4 }, { -5447, 10, -4 }, { 8965, 10, -4 }, { -5791, 10, -4 }, { 1242, 10, -4 }, { 8618, 10, -4 }, { -6284, 10, -4 }, { 8445, 10, -4 }, { -9131, 10, -4 }, { 7748, 10, -4 }, { -15491, 10, -4 }, { -24696, 10, -4 }, { -18874, 10, -4 }, { 5192, 10, -4 }, { -7164, 10, -4 }, { -11979, 10, -4 }, { -10764, 10, -4 }, { -18873, 10, -4 }, { -28267, 10, -4 }, { 6883, 10, -4 }, { -5036, 10, -4 }, { -10107, 10, -4 }, { -11021, 10, -4 }, { 15106, 10, -4 }, { 14363, 10, -4 }, { -13343, 10, -4 }, { 2178, 10, -4 }, { -2828, 10, -4 }, { 19174, 10, -4 }, { 4577, 10, -4 }, { 7106, 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 "039C009500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 817295, 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 { 40603, 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 { "106641 1 11746945308305369236", "10763959 59 17312816091565437892", "11719270 70 17203610346353499406", "11796584 16 18202288030837138294", "12166972 35 18409166644823406200", "12236239 1 18410009948571316940", "12616971 3 18113620084467846061", "13533116 47 18335979784388848730", "13583140 156 16515685584786999795", "13631057 29 18340202020767193287", "13782708 43 16773792649225564535", "14251764 18 18408320000112119826", "14294032 229 18127703625391965017", "14341114 176 16950285087606089932", "15183329 4 18060142020308829616", "1577012 14 18409448085481978922", "15849732 13 18334016112366259044", "17349148 13 18408603660325104234", "18335252 114 18113891650670402677", "18681886 176 18340202002911584456", "21033648 144 17677893611514614285", "21054139 6 18340484564409766351", "21150785 3 18335700589717823654", "21267235 1 18129942403576100527", "23081809 10 18409164419850505298", "23559900 14 17703782609729103089", "2838139 119 17748828539835474077", "3004659 81 18343586240136598664", "3545911 37 18201999907160986289", "4073 2 18335707135000790819", "4325135 7 18408886261474887439", "474 4 18187089459693281745", "57724786 102 16878520040849600748", "59755656 215 17775006760852256814", "59755656 520 17676209070144942771" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50637, 10, -2 }, { 1846, 10, -2 }, { 223, 10, -2 }, { 127, 10, -2 }, { 273, 10, -2 }, { 71, 10, -2 }, { -2, 10, -1 }, { -18, 10, -1 }, { -56, 10, -2 }, { 121, 10, -2 }, { -36, 10, -2 }, { -59, 10, -2 }, { -37, 10, -2 }, { -273, 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 { 1043889, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2945, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 119, 124, 364, 362, 328, 6, 241, 366, 336, 318, 300, 282, 234, 199, 189, 276, 118, 334, 279, 72, 351, 158, 120, 253, 258, 187, 303, 131, 152, 206, 201, 39, 287, 305, 181, 285, 71, 256, 146, 338, 173, 213, 231, 250, 22, 224, 192, 56, 306, 157, 299, 294, 223, 242, 343, 188, 280, 209, 335, 46, 92, 251, 314, 193, 114, 271, 116, 320, 87, 313, 174, 75, 301, 365, 98, 25, 274, 99, 277, 196, 3, 330, 64, 226, 339, 220, 140, 254, 50, 132, 167, 195, 337, 261, 340, 272, 138, 243, 148, 147, 359, 5, 310, 260, 155, 175, 143, 161, 35, 115, 239, 191, 357, 172, 216, 298, 221, 85, 235, 278, 70, 228, 164, 125, 321, 210, 168, 218, 13, 198, 290, 319, 17, 325, 312, 166, 333, 354, 204, 292, 341, 342, 111, 219, 355, 180, 358, 42, 323, 51, 160, 171, 263, 326, 154, 68, 202, 18, 316, 268, 66, 97, 214, 236, 48, 283, 135, 245, 36, 77, 183, 26, 44, 270, 252, 24, 348, 307, 41, 275, 156, 121, 344, 352, 273, 170, 28, 291, 141, 12, 165, 353, 159, 38, 356, 304, 10, 264, 346, 65, 162, 332, 126, 123, 240, 297, 266, 55, 45, 104, 11, 308, 281, 95, 110, 74, 43, 197, 94, 329, 229, 293, 151, 324, 203, 54, 102, 296, 265, 2, 233, 176, 311, 322, 259, 289, 20, 7, 238, 262, 211, 117, 247, 67, 142, 29, 133, 4, 130, 107, 106, 145, 63, 100, 194, 347, 232, 96, 177, 40, 86, 19, 21, 244, 182, 91, 53, 108, 327, 309, 128, 225, 93, 82, 284, 179, 345, 105, 295, 134, 249, 190, 186, 73, 60, 62, 144, 230, 37, 9, 49, 30, 8, 27, 267, 200, 59, 286, 237, 79, 88, 113, 317, 16, 217, 350, 76, 184, 163, 122, 103, 331, 207, 215, 58, 136, 101, 81, 363, 349, 137, 33, 255, 185, 89, 83, 248, 90, 212, 153, 205, 150, 34, 269, 127, 14, 32, 52, 80, 78, 109, 227, 23, 178, 57, 360, 15, 288, 139, 31, 361, 61, 69, 302, 257, 222, 112, 149, 47, 246, 208, 129, 315, 169, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "10 0.3", "11 0.71", "12 -0.05", "14 0.05", "16 0.33", "17 0.05", "18 0.36", "19 0.18", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 0.28", "26 0.28", "3 -0.36", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "5 -0.66", "6 -0.57", "7 -0.56", "8 0.3", "9 0.2" } }, { 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 { 8, 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 { "8", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "5 1 6 12 14 16 rings", "6 17 20 21 22 23 24 rings" } } }, count { heavy-atom 26, 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 1 } } }