PC-Compounds ::= { { id { id cid 60446962 }, 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, 55, 56, 57, 58 }, element { o, o, o, o, n, n, n, n, c, c, c, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 16, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 14, 17, 20, 28, 9, 12, 17, 10, 14, 40, 17, 20, 47, 23, 28, 53, 11, 35, 36, 13, 16, 37, 14, 38, 39, 15, 19, 18, 21, 20, 22, 41, 42, 43, 23, 44, 24, 45, 25, 46, 26, 48, 27, 26, 49, 27, 50, 51, 52, 29, 30, 31, 32, 54, 33, 55, 34, 56, 34, 57, 58 }, order { double, double, double, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 13, bottom 16, below 37, 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, 55, 56, 57, 58 }, conformers { { x { { 49579, 10, -4 }, { 40907, 10, -4 }, { -2979, 10, -4 }, { -17756, 10, -4 }, { 30419, 10, -4 }, { 26694, 10, -4 }, { 19066, 10, -4 }, { -26072, 10, -4 }, { 4241, 10, -3 }, { 22485, 10, -4 }, { 41531, 10, -4 }, { 1852, 10, -3 }, { 9031, 10, -4 }, { 40037, 10, -4 }, { 6924, 10, -4 }, { 2266, 10, -3 }, { 30892, 10, -4 }, { -2321, 10, -4 }, { 17991, 10, -4 }, { 7014, 10, -4 }, { 7987, 10, -4 }, { -4867, 10, -4 }, { -14716, 10, -4 }, { 6242, 10, -4 }, { -4409, 10, -4 }, { -5173, 10, -4 }, { -15761, 10, -4 }, { -2695, 10, -3 }, { -4051, 10, -3 }, { -43997, 10, -4 }, { -49743, 10, -4 }, { -56718, 10, -4 }, { -62463, 10, -4 }, { -65951, 10, -4 }, { 44353, 10, -4 }, { 5109, 10, -3 }, { 29968, 10, -4 }, { 50774, 10, -4 }, { 33433, 10, -4 }, { 19566, 10, -4 }, { 3273, 10, -3 }, { 19525, 10, -4 }, { 1601, 10, -3 }, { -902, 10, -4 }, { 26578, 10, -4 }, { 16734, 10, -4 }, { 19324, 10, -4 }, { -13885, 10, -4 }, { 6049, 10, -4 }, { -5223, 10, -4 }, { -14293, 10, -4 }, { -25355, 10, -4 }, { -34649, 10, -4 }, { -36958, 10, -4 }, { -47352, 10, -4 }, { -59436, 10, -4 }, { -69628, 10, -4 }, { -75849, 10, -4 } }, y { { 17066, 10, -4 }, { -12608, 10, -4 }, { -25609, 10, -4 }, { -1625, 10, -4 }, { -17287, 10, -4 }, { 13672, 10, -4 }, { -19112, 10, -4 }, { 1885, 10, -3 }, { -14289, 10, -4 }, { 24385, 10, -4 }, { -782, 10, -4 }, { -2136, 10, -3 }, { 29918, 10, -4 }, { 10904, 10, -4 }, { -24267, 10, -4 }, { 19833, 10, -4 }, { -16086, 10, -4 }, { 21832, 10, -4 }, { -22582, 10, -4 }, { -23129, 10, -4 }, { 43113, 10, -4 }, { -28275, 10, -4 }, { 26938, 10, -4 }, { -26576, 10, -4 }, { 48218, 10, -4 }, { -29419, 10, -4 }, { 40131, 10, -4 }, { 5485, 10, -4 }, { -551, 10, -4 }, { -11036, 10, -4 }, { 4262, 10, -4 }, { -16709, 10, -4 }, { -141, 10, -3 }, { -11894, 10, -4 }, { -22395, 10, -4 }, { -14171, 10, -4 }, { 32369, 10, -4 }, { 902, 10, -4 }, { -318, 10, -4 }, { 7689, 10, -4 }, { 16723, 10, -4 }, { 27932, 10, -4 }, { 11305, 10, -4 }, { 11684, 10, -4 }, { -2074, 10, -3 }, { 4954, 10, -3 }, { -18256, 10, -4 }, { -30548, 10, -4 }, { -27507, 10, -4 }, { 58491, 10, -4 }, { -32527, 10, -4 }, { 44246, 10, -4 }, { 23621, 10, -4 }, { -14904, 10, -4 }, { 12142, 10, -4 }, { -24871, 10, -4 }, { 2275, 10, -4 }, { -16322, 10, -4 } }, z { { 1012, 10, -4 }, { -19738, 10, -4 }, { -21296, 10, -4 }, { -679, 10, -3 }, { 543, 10, -4 }, { 3059, 10, -4 }, { -20134, 10, -4 }, { 1242, 10, -4 }, { 8321, 10, -4 }, { -5669, 10, -4 }, { 15291, 10, -4 }, { 7348, 10, -4 }, { -1496, 10, -4 }, { 5678, 10, -4 }, { 5, 10, -3 }, { -20247, 10, -4 }, { -13416, 10, -4 }, { -205, 10, -3 }, { 21335, 10, -4 }, { -14632, 10, -4 }, { 2909, 10, -4 }, { 6487, 10, -4 }, { 1801, 10, -4 }, { 27769, 10, -4 }, { 676, 10, -3 }, { 20355, 10, -4 }, { 6205, 10, -4 }, { -2874, 10, -4 }, { -2072, 10, -4 }, { -10584, 10, -4 }, { 7209, 10, -4 }, { -9817, 10, -4 }, { 7978, 10, -4 }, { -537, 10, -4 }, { 15433, 10, -4 }, { 1618, 10, -4 }, { -4773, 10, -4 }, { 20957, 10, -4 }, { 22635, 10, -4 }, { 7137, 10, -4 }, { -23241, 10, -4 }, { -26927, 10, -4 }, { -21985, 10, -4 }, { -5471, 10, -4 }, { 27704, 10, -4 }, { 3403, 10, -4 }, { -30257, 10, -4 }, { 864, 10, -4 }, { 38591, 10, -4 }, { 10192, 10, -4 }, { 25363, 10, -4 }, { 924, 10, -3 }, { 3874, 10, -4 }, { -17908, 10, -4 }, { 14285, 10, -4 }, { -16447, 10, -4 }, { 15261, 10, -4 }, { 75, 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 "039A58F200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 955914, 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 { 55848, 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 { "1100329 8 18192987342848579289", "12107698 1 18339643339393741534", "12166972 35 17458342983878494554", "131258 38 17460009981145760626", "1361 2 18271526519493721271", "14394314 77 18412825806936845937", "14725015 67 18335973207844437256", "15001296 14 18270115855171673623", "15721738 202 17988934418107020699", "15927050 60 17621033596013591820", "17909252 39 17988096478007364870", "19026451 147 18410006641937460203", "19315092 285 16807267151973584531", "19319366 153 18042115630562036472", "20764821 26 18115613511469539971", "21197605 99 18123191478984850891", "3298306 158 18119808256115195789", "392239 28 18334573491061620243", "394071 54 18272094873243910715", "463206 1 18337390551863763065", "513532 50 17845666944525814076", "5309563 4 18411694379417187785", "57527573 199 18266176330690043684", "6287921 2 17917157078530863871", "6823239 73 17770500829231503308" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6563, 10, -1 }, { 1064, 10, -2 }, { 568, 10, -2 }, { 194, 10, -2 }, { 1524, 10, -2 }, { 566, 10, -2 }, { 2, 10, -2 }, { -335, 10, -2 }, { 46, 10, -2 }, { -16, 10, -1 }, { -146, 10, -2 }, { -131, 10, -2 }, { -184, 10, -2 }, { -82, 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 { 1425806, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3533, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 195, 39, 113, 45, 328, 292, 71, 226, 59, 249, 314, 318, 66, 166, 38, 212, 323, 284, 14, 244, 110, 114, 86, 84, 214, 172, 111, 121, 276, 6, 199, 230, 41, 116, 181, 54, 165, 184, 29, 316, 307, 232, 163, 289, 174, 85, 76, 109, 108, 241, 79, 30, 285, 117, 56, 157, 94, 203, 100, 18, 305, 193, 262, 173, 149, 258, 213, 192, 25, 310, 295, 87, 126, 322, 69, 128, 211, 248, 169, 272, 317, 2, 68, 324, 222, 189, 97, 93, 294, 297, 302, 320, 28, 124, 115, 119, 303, 331, 92, 131, 251, 327, 231, 296, 21, 293, 300, 36, 96, 7, 312, 10, 220, 221, 288, 135, 156, 63, 281, 161, 81, 144, 78, 133, 217, 268, 83, 332, 99, 8, 190, 43, 259, 252, 138, 207, 275, 233, 130, 311, 315, 329, 228, 270, 286, 80, 223, 263, 146, 155, 58, 48, 106, 52, 167, 218, 265, 137, 112, 183, 239, 304, 201, 44, 287, 53, 127, 139, 37, 32, 178, 118, 82, 122, 321, 49, 202, 24, 145, 180, 269, 280, 198, 274, 162, 90, 255, 215, 65, 61, 40, 51, 136, 253, 257, 219, 325, 188, 277, 23, 191, 260, 159, 9, 254, 234, 243, 102, 246, 205, 12, 164, 194, 50, 291, 301, 27, 103, 4, 250, 123, 273, 306, 143, 147, 34, 95, 266, 267, 227, 168, 151, 107, 170, 42, 120, 309, 55, 245, 298, 187, 153, 238, 46, 77, 89, 319, 141, 105, 64, 72, 17, 290, 70, 235, 209, 182, 313, 150, 75, 208, 271, 57, 3, 11, 282, 67, 176, 264, 299, 47, 216, 326, 132, 330, 196, 308, 206, 171, 20, 74, 197, 237, 22, 125, 142, 240, 224, 210, 140, 177, 179, 160, 175, 134, 60, 129, 279, 283, 200, 229, 31, 62, 278, 185, 98, 73, 16, 91, 236, 158, 152, 154, 19, 261, 33, 13, 204, 242, 225, 88, 256, 101, 26, 5, 15, 186, 104, 35, 247, 148 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.57", "10 0.44", "11 0.06", "12 0.12", "13 -0.14", "14 0.57", "15 0.09", "17 0.69", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.54", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.54", "29 0.09", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.57", "40 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.73", "7 -0.49", "8 -0.55", "9 0.3" } }, { 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 { 9, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 12 15 19 22 24 26 rings", "6 13 18 21 23 25 27 rings", "6 29 30 31 32 33 34 rings", "6 5 7 12 15 17 20 rings" } } }, count { heavy-atom 34, 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 12 } } }