PC-Compounds ::= { { id { id cid 21234031 }, 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 }, element { o, o, o, o, o, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 34 }, aid2 { 25, 26, 9, 10, 21, 35, 52, 35, 13, 14, 16, 14, 15, 12, 21, 42, 18, 23, 23, 47, 48, 32, 15, 17, 18, 19, 21, 36, 37, 20, 38, 23, 22, 39, 22, 40, 41, 25, 28, 29, 27, 30, 32, 30, 43, 31, 44, 33, 45, 46, 34, 35, 49, 34, 50, 51 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop -1, lbottom 8, right 32, rtop 49, rbottom 26, parity opposite, type planar } }, 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 }, conformers { { x { { 36625, 10, -4 }, { -37638, 10, -4 }, { -23871, 10, -4 }, { 107614, 10, -4 }, { 96399, 10, -4 }, { -46017, 10, -4 }, { -65296, 10, -4 }, { -9304, 10, -4 }, { -37124, 10, -4 }, { -50783, 10, -4 }, { -71601, 10, -4 }, { 1653, 10, -4 }, { -53, 10, -1 }, { -53773, 10, -4 }, { -64998, 10, -4 }, { -3281, 10, -3 }, { -49948, 10, -4 }, { -49833, 10, -4 }, { -74636, 10, -4 }, { -59656, 10, -4 }, { -21797, 10, -4 }, { -71786, 10, -4 }, { -58104, 10, -4 }, { 60106, 10, -4 }, { 4715, 10, -3 }, { 25663, 10, -4 }, { 42762, 10, -4 }, { 7165, 10, -3 }, { 61269, 10, -4 }, { 28635, 10, -4 }, { 84233, 10, -4 }, { 12831, 10, -4 }, { 7385, 10, -3 }, { 85332, 10, -4 }, { 96205, 10, -4 }, { -31562, 10, -4 }, { -32068, 10, -4 }, { -40537, 10, -4 }, { -84091, 10, -4 }, { -57711, 10, -4 }, { -79134, 10, -4 }, { -8005, 10, -4 }, { 48836, 10, -4 }, { 70909, 10, -4 }, { 52568, 10, -4 }, { 21728, 10, -4 }, { -77368, 10, -4 }, { -76688, 10, -4 }, { 13168, 10, -4 }, { 74707, 10, -4 }, { 94924, 10, -4 }, { 115627, 10, -4 } }, y { { -1011, 10, -4 }, { 37671, 10, -4 }, { -6519, 10, -4 }, { 921, 10, -4 }, { -2983, 10, -4 }, { -4277, 10, -4 }, { 1289, 10, -4 }, { -2764, 10, -4 }, { 23719, 10, -4 }, { 42252, 10, -4 }, { 30467, 10, -4 }, { -3727, 10, -4 }, { -16011, 10, -4 }, { 5762, 10, -4 }, { -12272, 10, -4 }, { -2858, 10, -4 }, { -29174, 10, -4 }, { 19996, 10, -4 }, { -22119, 10, -4 }, { -38842, 10, -4 }, { -4302, 10, -4 }, { -35399, 10, -4 }, { 31153, 10, -4 }, { -484, 10, -4 }, { -2096, 10, -4 }, { -282, 10, -3 }, { -4566, 10, -4 }, { -1405, 10, -4 }, { 2013, 10, -4 }, { -5026, 10, -4 }, { 156, 10, -4 }, { -2138, 10, -4 }, { 3573, 10, -4 }, { 2643, 10, -4 }, { -82, 10, -3 }, { -10685, 10, -4 }, { 6671, 10, -4 }, { -31907, 10, -4 }, { -19545, 10, -4 }, { -49235, 10, -4 }, { -43139, 10, -4 }, { -932, 10, -4 }, { -5891, 10, -4 }, { -3344, 10, -4 }, { 2807, 10, -4 }, { -6764, 10, -4 }, { 38813, 10, -4 }, { 21696, 10, -4 }, { -177, 10, -4 }, { 551, 10, -3 }, { 3921, 10, -4 }, { 239, 10, -4 } }, z { { -5254, 10, -4 }, { 2061, 10, -4 }, { 11642, 10, -4 }, { 306, 10, -4 }, { 19688, 10, -4 }, { -4823, 10, -4 }, { 4734, 10, -4 }, { -601, 10, -3 }, { 193, 10, -3 }, { 972, 10, -4 }, { -98, 10, -3 }, { 186, 10, -3 }, { -3567, 10, -4 }, { 271, 10, -4 }, { 2426, 10, -4 }, { -10535, 10, -4 }, { -7051, 10, -4 }, { 78, 10, -3 }, { 5181, 10, -4 }, { -4238, 10, -4 }, { -26, 10, -3 }, { 1769, 10, -4 }, { 201, 10, -4 }, { -2695, 10, -4 }, { 3274, 10, -4 }, { 2324, 10, -4 }, { 16074, 10, -4 }, { 5144, 10, -4 }, { -16404, 10, -4 }, { 15364, 10, -4 }, { -672, 10, -4 }, { -4467, 10, -4 }, { -22219, 10, -4 }, { -14354, 10, -4 }, { 7526, 10, -4 }, { -18109, 10, -4 }, { -15846, 10, -4 }, { -11683, 10, -4 }, { 9846, 10, -4 }, { -677, 10, -3 }, { 3835, 10, -4 }, { -15914, 10, -4 }, { 24915, 10, -4 }, { 1582, 10, -3 }, { -22875, 10, -4 }, { 23492, 10, -4 }, { -1384, 10, -4 }, { -1539, 10, -4 }, { -15346, 10, -4 }, { -32872, 10, -4 }, { -19291, 10, -4 }, { 5924, 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 "0144016F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 680438, 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 { 8137, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "100830 39 18412544293304753545", "10299344 5 18113335323630352210", "10411042 1 18195527228886549023", "11315181 36 18040154020593273167", "12082328 90 18412824672864324630", "12089408 11 18113054935955165526", "12144600 37 18342462496029643214", "12664476 115 17775283863768479609", "13885169 127 18411700984997514250", "14856354 85 18339645646324248095", "15328684 2 17968645030722465096", "15419008 47 17847061090562403841", "15419008 91 17845920893263346600", "15444296 121 18335143132785175639", "15461852 350 18410862070694792590", "15510794 2 17418094346957464190", "15554971 5 17821730550977905556", "1577012 14 18040995107521465544", "16989713 51 18059287773327049823", "16992752 21 18336265730558610315", "17686467 74 18187927351651498636", "18608769 82 18201721798843218895", "21792961 116 17489590030935219930", "23522609 53 17895773806580324212", "3178227 256 16558756749925225726", "335507 130 18410016562837264543", "4073 2 18338801109234310247", "4339292 15 17917140715381154535", "437795 160 18410848889698572546", "58083652 198 16081089303478757444", "6057620 51 17967814976362378171", "6691757 9 16588030121084192042" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65607, 10, -2 }, { 3525, 10, -2 }, { 358, 10, -2 }, { 13, 10, -1 }, { 6677, 10, -2 }, { 218, 10, -2 }, { -1, 10, -1 }, { -455, 10, -2 }, { 49, 10, -2 }, { -1654, 10, -2 }, { -7, 10, -2 }, { 34, 10, -1 }, { -17, 10, -2 }, { -115, 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 { 1462704, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 349, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 323, 327, 359, 255, 329, 199, 168, 258, 134, 117, 266, 340, 144, 261, 288, 335, 245, 216, 333, 295, 109, 247, 368, 152, 215, 345, 118, 346, 238, 77, 180, 142, 287, 332, 176, 285, 200, 115, 166, 290, 365, 301, 147, 360, 188, 375, 68, 124, 355, 187, 219, 110, 127, 98, 193, 372, 337, 204, 334, 19, 341, 236, 138, 279, 140, 306, 173, 314, 41, 175, 377, 370, 218, 317, 256, 374, 83, 313, 249, 274, 239, 128, 277, 251, 307, 322, 378, 318, 207, 369, 225, 363, 237, 105, 48, 87, 276, 51, 220, 298, 286, 330, 178, 177, 135, 201, 123, 319, 364, 159, 309, 208, 214, 102, 121, 156, 42, 356, 262, 46, 349, 280, 344, 70, 294, 112, 273, 284, 321, 101, 203, 316, 27, 339, 371, 242, 194, 320, 172, 202, 278, 88, 267, 157, 171, 325, 350, 63, 367, 72, 76, 25, 348, 211, 114, 149, 362, 107, 143, 120, 13, 104, 305, 289, 184, 61, 235, 281, 331, 226, 132, 343, 221, 326, 89, 136, 376, 146, 20, 312, 347, 198, 54, 297, 324, 336, 151, 145, 283, 222, 113, 223, 186, 154, 366, 357, 94, 45, 97, 296, 352, 304, 26, 244, 85, 217, 65, 122, 12, 170, 18, 228, 342, 209, 52, 197, 373, 82, 338, 268, 165, 37, 183, 95, 351, 243, 240, 227, 125, 22, 246, 164, 302, 91, 8, 358, 229, 250, 92, 232, 111, 291, 84, 78, 93, 310, 103, 190, 71, 55, 361, 248, 253, 191, 182, 254, 179, 311, 15, 108, 139, 43, 81, 195, 308, 257, 137, 299, 303, 130, 1, 185, 282, 99, 14, 315, 269, 141, 162, 129, 59, 181, 354, 44, 231, 11, 233, 23, 29, 234, 73, 212, 57, 196, 153, 271, 328, 56, 106, 131, 133, 148, 163, 300, 174, 79, 292, 80, 5, 241, 60, 158, 116, 293, 2, 49, 260, 155, 230, 75, 263, 96, 100, 86, 224, 353, 272, 264, 39, 69, 4, 167, 50, 74, 169, 40, 17, 213, 161, 16, 64, 259, 90, 189, 9, 35, 265, 275, 205, 62, 270, 10, 67, 150, 28, 66, 6, 47, 21, 192, 38, 252, 33, 7, 160, 24, 126, 53, 206, 210, 36, 119, 58, 31, 34, 30, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.28", "10 -0.41", "11 -0.88", "12 -0.51", "13 -0.15", "14 0.19", "15 0.23", "16 0.32", "17 -0.15", "18 0.29", "19 -0.15", "2 0.24", "20 -0.15", "21 0.57", "22 -0.15", "23 0.37", "24 0.05", "25 0.09", "26 0.05", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.09", "32 0.47", "33 -0.15", "34 -0.15", "35 0.63", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.4", "48 0.4", "49 0.06", "5 -0.57", "50 0.15", "51 0.15", "52 0.5", "6 0.05", "7 -0.57", "8 -0.37", "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 { 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 { "16", "1 1 acceptor", "1 11 donor", "1 12 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 acceptor", "3 10 11 23 cation", "3 4 5 35 anion", "3 6 7 14 cation", "5 1 25 26 27 30 rings", "5 2 9 10 18 23 rings", "5 6 7 13 14 15 rings", "6 13 15 17 19 20 22 rings", "6 24 28 29 31 33 34 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }