PC-Compounds ::= { { id { id cid 7309202 }, 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, o, o, o, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 18, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 18, 15, 27, 30, 20, 8, 15, 35, 14, 20, 40, 8, 9, 31, 32, 33, 34, 18, 19, 12, 13, 21, 13, 16, 20, 17, 22, 36, 15, 23, 17, 37, 38, 24, 25, 39, 41, 42, 43, 44, 45, 46, 27, 47, 26, 48, 26, 49, 50, 28, 29, 51, 30, 52, 53 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { planar { left 14, ltop 6, lbottom 15, right 23, rtop 27, rbottom 47, parity same, 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, 53 }, conformers { { x { { -21182, 10, -4 }, { -6725, 10, -4 }, { 35812, 10, -4 }, { -9579, 10, -4 }, { -139, 10, -2 }, { 11154, 10, -4 }, { -37429, 10, -4 }, { -27379, 10, -4 }, { -38249, 10, -4 }, { 19608, 10, -4 }, { 6008, 10, -4 }, { 13972, 10, -4 }, { 15625, 10, -4 }, { 8839, 10, -4 }, { -4581, 10, -4 }, { 372, 10, -4 }, { 4352, 10, -4 }, { -29947, 10, -4 }, { -47338, 10, -4 }, { 1748, 10, -4 }, { 29909, 10, -4 }, { 18071, 10, -4 }, { 17771, 10, -4 }, { -30736, 10, -4 }, { -48127, 10, -4 }, { -39827, 10, -4 }, { 30985, 10, -4 }, { 40451, 10, -4 }, { 51825, 10, -4 }, { 48499, 10, -4 }, { -34829, 10, -4 }, { -47346, 10, -4 }, { -27223, 10, -4 }, { -3025, 10, -3 }, { -11011, 10, -4 }, { 19903, 10, -4 }, { -7109, 10, -4 }, { -137, 10, -4 }, { -53841, 10, -4 }, { 20414, 10, -4 }, { 33427, 10, -4 }, { 25777, 10, -4 }, { 38668, 10, -4 }, { 12642, 10, -4 }, { 28743, 10, -4 }, { 15957, 10, -4 }, { 14955, 10, -4 }, { -24256, 10, -4 }, { -55194, 10, -4 }, { -40428, 10, -4 }, { 39382, 10, -4 }, { 61265, 10, -4 }, { 53752, 10, -4 } }, y { { -85, 10, -2 }, { -25874, 10, -4 }, { -1366, 10, -3 }, { 1457, 10, -4 }, { -2574, 10, -3 }, { -593, 10, -3 }, { -24859, 10, -4 }, { -30238, 10, -4 }, { -9792, 10, -4 }, { 34085, 10, -4 }, { 17787, 10, -4 }, { 44249, 10, -4 }, { 20855, 10, -4 }, { -1937, 10, -3 }, { -23914, 10, -4 }, { 27951, 10, -4 }, { 41182, 10, -4 }, { -2354, 10, -4 }, { -3303, 10, -4 }, { 3696, 10, -4 }, { 37126, 10, -4 }, { 58489, 10, -4 }, { -28933, 10, -4 }, { 11572, 10, -4 }, { 10622, 10, -4 }, { 18059, 10, -4 }, { -26294, 10, -4 }, { -35504, 10, -4 }, { -2805, 10, -3 }, { -14816, 10, -4 }, { -2838, 10, -3 }, { -29047, 10, -4 }, { -41184, 10, -4 }, { -27326, 10, -4 }, { -24606, 10, -4 }, { 13183, 10, -4 }, { 25753, 10, -4 }, { 48978, 10, -4 }, { -8986, 10, -4 }, { -3114, 10, -4 }, { 28054, 10, -4 }, { 43708, 10, -4 }, { 41881, 10, -4 }, { 65193, 10, -4 }, { 59735, 10, -4 }, { 61806, 10, -4 }, { -39385, 10, -4 }, { 17361, 10, -4 }, { 15677, 10, -4 }, { 28904, 10, -4 }, { -46263, 10, -4 }, { -31847, 10, -4 }, { -5513, 10, -4 } }, z { { 22672, 10, -4 }, { -23391, 10, -4 }, { 2678, 10, -4 }, { -1297, 10, -3 }, { -1372, 10, -4 }, { -5465, 10, -4 }, { 6164, 10, -4 }, { -3992, 10, -4 }, { 622, 10, -3 }, { 48, 10, -2 }, { -6739, 10, -4 }, { -2912, 10, -4 }, { 2888, 10, -4 }, { -6524, 10, -4 }, { -11447, 10, -4 }, { -14452, 10, -4 }, { -12538, 10, -4 }, { 14607, 10, -4 }, { -2139, 10, -4 }, { -8773, 10, -4 }, { 15176, 10, -4 }, { -1045, 10, -4 }, { -3389, 10, -4 }, { 14638, 10, -4 }, { -2109, 10, -4 }, { 628, 10, -3 }, { 1372, 10, -4 }, { 5216, 10, -4 }, { 9136, 10, -4 }, { 741, 10, -3 }, { 16231, 10, -4 }, { 4034, 10, -4 }, { -3612, 10, -4 }, { -14162, 10, -4 }, { 8305, 10, -4 }, { 9279, 10, -4 }, { -22024, 10, -4 }, { -18637, 10, -4 }, { -8734, 10, -4 }, { -2436, 10, -4 }, { 20213, 10, -4 }, { 22888, 10, -4 }, { 10642, 10, -4 }, { -7799, 10, -4 }, { -3147, 10, -4 }, { 9172, 10, -4 }, { -45, 10, -2 }, { 21151, 10, -4 }, { -8625, 10, -4 }, { 6293, 10, -4 }, { 5231, 10, -4 }, { 12768, 10, -4 }, { 9003, 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 "006F879200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 731592, 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 { 40599, 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 { "10006869 2 17760071926813927191", "10439779 11 18341624672305768273", "10930396 42 18046316701367544626", "12160290 23 17037291418186120501", "12166972 35 18343293778417780251", "12788726 201 17972895669887881330", "14068700 675 18130213862398848657", "14081887 123 17617386082173037190", "14784336 7 16470906045453855406", "14790565 3 17975700807650080996", "15463212 79 17476641348440320945", "16993438 75 17690268323243979928", "17492 89 18263647436634531763", "17980427 23 17988083284152557067", "19319366 153 17548415259862162847", "20600515 1 18127704737655540355", "20739085 24 18044927124770618044", "21033648 29 17703213019456536523", "2132832 1 18128235956776389719", "23559900 14 18408881867475521273", "3380486 145 17978803311409010769", "3493558 16 18131351882175764048", "4409770 3 17827912923675847413", "469060 322 17769621279573963606", "6004065 56 18267576902503526077", "653340 110 17545603353120195745", "79837 15 17111849826157646546", "9777508 108 17186160869007682410", "9981440 41 17615409598611534099" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58254, 10, -2 }, { 883, 10, -2 }, { 741, 10, -2 }, { 15, 10, -1 }, { 132, 10, -2 }, { 894, 10, -2 }, { -1, 10, -2 }, { -651, 10, -2 }, { -389, 10, -2 }, { -776, 10, -2 }, { 68, 10, -2 }, { 46, 10, -2 }, { 5, 10, -2 }, { -41, 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 { 1256082, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3197, 10, -1 } } } } }, 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 { 1, 130, 99, 272, 261, 127, 207, 258, 320, 308, 232, 244, 196, 118, 96, 264, 249, 95, 223, 267, 311, 326, 218, 83, 146, 215, 89, 115, 191, 250, 270, 164, 85, 301, 203, 128, 273, 229, 219, 187, 268, 37, 290, 228, 144, 68, 212, 312, 140, 328, 141, 174, 299, 247, 237, 202, 255, 210, 204, 126, 17, 306, 293, 63, 213, 224, 26, 152, 74, 188, 136, 234, 205, 286, 300, 160, 263, 222, 137, 276, 94, 279, 195, 133, 44, 61, 315, 235, 288, 287, 91, 97, 333, 208, 24, 336, 150, 277, 262, 201, 110, 269, 49, 117, 194, 297, 282, 316, 156, 106, 180, 119, 13, 274, 280, 121, 256, 155, 233, 70, 226, 260, 325, 225, 331, 220, 209, 62, 305, 23, 289, 40, 253, 145, 296, 216, 21, 27, 214, 76, 240, 122, 100, 246, 338, 259, 206, 185, 192, 189, 12, 319, 186, 190, 162, 285, 84, 298, 129, 236, 102, 104, 294, 98, 66, 321, 332, 58, 108, 307, 239, 251, 184, 131, 8, 230, 158, 10, 221, 147, 123, 113, 157, 322, 248, 114, 69, 217, 135, 198, 314, 30, 47, 323, 167, 193, 181, 178, 71, 318, 163, 245, 73, 243, 77, 154, 159, 339, 134, 149, 175, 275, 103, 271, 78, 265, 54, 284, 309, 101, 295, 42, 41, 177, 88, 148, 197, 33, 55, 183, 302, 304, 9, 105, 227, 48, 82, 173, 43, 266, 5, 92, 334, 238, 75, 310, 241, 57, 200, 313, 4, 11, 292, 278, 45, 324, 330, 6, 59, 169, 211, 116, 335, 31, 53, 60, 254, 72, 151, 87, 93, 64, 257, 179, 281, 166, 18, 29, 252, 171, 80, 120, 176, 242, 182, 2, 36, 46, 199, 124, 67, 25, 107, 231, 79, 329, 112, 34, 161, 50, 86, 81, 7, 39, 317, 109, 153, 28, 138, 14, 52, 19, 172, 165, 291, 56, 38, 170, 90, 132, 32, 139, 327, 3, 111, 303, 51, 22, 125, 35, 142, 337, 65, 168, 16, 283, 15, 143, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.19", "10 -0.14", "11 0.09", "12 -0.14", "13 -0.15", "14 0.12", "15 0.62", "16 -0.15", "17 -0.15", "18 0.19", "19 -0.15", "2 -0.57", "20 0.54", "21 0.14", "22 0.14", "23 -0.11", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.01", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.54", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 3 27 28 29 30 rings", "6 10 11 12 13 16 17 rings", "6 9 18 19 24 25 26 rings" } } }, count { heavy-atom 30, 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 } } }