PC-Compounds ::= { { id { id cid 3034285 }, 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 }, element { o, o, 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, 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, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 10, 16, 20, 21, 17, 28, 18, 29, 17, 16, 27, 20, 27, 30, 10, 11, 12, 13, 17, 18, 14, 31, 15, 32, 15, 33, 34, 19, 35, 20, 36, 22, 23, 24, 30, 25, 37, 26, 38, 26, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, triple, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 17, right 18, rtop 4, rbottom 35, 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 }, conformers { { x { { -14271, 10, -4 }, { 32635, 10, -4 }, { -49307, 10, -4 }, { -28718, 10, -4 }, { -51005, 10, -4 }, { -758, 10, -4 }, { 23086, 10, -4 }, { 43925, 10, -4 }, { -3465, 10, -3 }, { -22465, 10, -4 }, { -39147, 10, -4 }, { -42888, 10, -4 }, { -18422, 10, -4 }, { -38844, 10, -4 }, { -26611, 10, -4 }, { -1599, 10, -4 }, { -47088, 10, -4 }, { -36068, 10, -4 }, { 9103, 10, -4 }, { 21385, 10, -4 }, { 44725, 10, -4 }, { 52159, 10, -4 }, { 4918, 10, -3 }, { 64344, 10, -4 }, { 61366, 10, -4 }, { 68947, 10, -4 }, { 11759, 10, -4 }, { -56942, 10, -4 }, { -21442, 10, -4 }, { 47611, 10, -4 }, { -52452, 10, -4 }, { -8971, 10, -4 }, { -45223, 10, -4 }, { -23474, 10, -4 }, { -39255, 10, -4 }, { 8004, 10, -4 }, { 43321, 10, -4 }, { 70376, 10, -4 }, { 64951, 10, -4 }, { 78435, 10, -4 }, { 12827, 10, -4 }, { -51748, 10, -4 }, { -5797, 10, -3 }, { -66917, 10, -4 }, { -28197, 10, -4 }, { -14966, 10, -4 }, { -15084, 10, -4 } }, y { { 2138, 10, -4 }, { -1857, 10, -4 }, { -882, 10, -4 }, { -15619, 10, -4 }, { -23148, 10, -4 }, { -284, 10, -3 }, { -4881, 10, -4 }, { 30554, 10, -4 }, { 6062, 10, -4 }, { 10402, 10, -4 }, { -7779, 10, -4 }, { 14578, 10, -4 }, { 23558, 10, -4 }, { 27734, 10, -4 }, { 32225, 10, -4 }, { -206, 10, -4 }, { -11781, 10, -4 }, { -17508, 10, -4 }, { 292, 10, -4 }, { -216, 10, -3 }, { -4355, 10, -4 }, { 6013, 10, -4 }, { -17474, 10, -4 }, { 3204, 10, -4 }, { -20285, 10, -4 }, { -9946, 10, -4 }, { -5062, 10, -4 }, { -3239, 10, -4 }, { -27305, 10, -4 }, { 19568, 10, -4 }, { 11222, 10, -4 }, { 2726, 10, -3 }, { 34485, 10, -4 }, { 42475, 10, -4 }, { -27783, 10, -4 }, { 2458, 10, -4 }, { -2556, 10, -3 }, { 11148, 10, -4 }, { -30523, 10, -4 }, { -12136, 10, -4 }, { -7232, 10, -4 }, { -10356, 10, -4 }, { 6256, 10, -4 }, { -6919, 10, -4 }, { -35434, 10, -4 }, { -30483, 10, -4 }, { -24982, 10, -4 } }, z { { 8151, 10, -4 }, { 13727, 10, -4 }, { 18129, 10, -4 }, { -21836, 10, -4 }, { 12514, 10, -4 }, { -10025, 10, -4 }, { -7188, 10, -4 }, { 3228, 10, -4 }, { -3956, 10, -4 }, { 1042, 10, -4 }, { -1703, 10, -4 }, { -11171, 10, -4 }, { -1224, 10, -4 }, { -13435, 10, -4 }, { -8462, 10, -4 }, { 3116, 10, -4 }, { 10278, 10, -4 }, { -10425, 10, -4 }, { 11707, 10, -4 }, { 5918, 10, -4 }, { 7544, 10, -4 }, { 2128, 10, -4 }, { 6934, 10, -4 }, { -4052, 10, -4 }, { 754, 10, -4 }, { -4738, 10, -4 }, { -1447, 10, -3 }, { 30005, 10, -4 }, { -25223, 10, -4 }, { 2735, 10, -4 }, { -15099, 10, -4 }, { 2664, 10, -4 }, { -19064, 10, -4 }, { -10206, 10, -4 }, { -9157, 10, -4 }, { 22254, 10, -4 }, { 11209, 10, -4 }, { -8384, 10, -4 }, { 223, 10, -4 }, { -9549, 10, -4 }, { -25027, 10, -4 }, { 36492, 10, -4 }, { 35323, 10, -4 }, { 27423, 10, -4 }, { -28108, 10, -4 }, { -16974, 10, -4 }, { -33818, 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 "002E4CAD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1036583, 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 { 40598, 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 { "10076449 9 18187361044225434141", "11135926 11 17346599621896242366", "11524674 6 16773792597939022031", "12166972 35 16878235241752669492", "12422481 6 18202291311511332557", "12616971 3 18272932747773974342", "13583140 156 18336541612437790642", "13782708 43 17531239505984741994", "14856354 85 18261403298631214551", "15021287 119 18409438186152041558", "15183329 4 18130505250333970012", "15788980 27 18342170055726495150", "15799311 1 17346610706869105942", "16110190 28 18272941552415090411", "16114785 44 17130432277432750897", "17349148 13 16081091476051583400", "17844677 252 18409166602126551076", "18927931 339 18259988163110262307", "20101258 96 18186241736550812281", "21315763 191 17489590086527162850", "23081809 10 15482662482047441096", "23522609 53 17844270594407149856", "23559900 14 18267010675072865160", "23569943 247 13973418877236864332", "2747138 104 17604726571811062145", "4073 2 17894635812293132034", "44317340 157 18410294722837752848", "484985 159 17131822193221160479", "497634 4 17022903432648108279", "5104073 3 18187359896583476104", "531348 171 18340198579632940278", "57527293 21 18272658986437221391", "59755656 520 16988843869876800183" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5731, 10, -1 }, { 166, 10, -1 }, { 295, 10, -2 }, { 192, 10, -2 }, { 182, 10, -1 }, { 153, 10, -2 }, { 25, 10, -2 }, { -302, 10, -2 }, { 389, 10, -2 }, { -177, 10, -2 }, { -118, 10, -2 }, { -357, 10, -2 }, { -103, 10, -2 }, { 101, 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 { 1244685, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3084, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 248, 185, 151, 186, 159, 199, 214, 257, 213, 281, 271, 285, 161, 31, 250, 157, 137, 225, 187, 7, 124, 131, 17, 224, 126, 241, 117, 229, 60, 103, 83, 226, 141, 210, 198, 58, 244, 219, 252, 87, 274, 211, 201, 97, 127, 89, 101, 115, 51, 18, 282, 179, 279, 246, 3, 218, 261, 158, 104, 128, 267, 280, 120, 38, 32, 227, 237, 121, 132, 136, 12, 123, 190, 34, 232, 275, 176, 209, 112, 203, 288, 249, 22, 222, 220, 109, 233, 26, 160, 262, 195, 110, 44, 167, 196, 205, 283, 142, 80, 236, 242, 62, 64, 40, 265, 245, 107, 56, 70, 140, 175, 269, 223, 260, 238, 42, 143, 154, 148, 14, 284, 119, 100, 15, 6, 287, 253, 108, 171, 170, 133, 202, 258, 82, 251, 4, 145, 230, 263, 266, 194, 156, 178, 85, 217, 134, 172, 116, 61, 192, 10, 139, 138, 152, 216, 208, 221, 105, 228, 240, 277, 150, 174, 255, 206, 264, 177, 207, 91, 75, 164, 149, 270, 146, 25, 254, 35, 231, 96, 166, 144, 68, 95, 67, 189, 173, 129, 130, 204, 8, 200, 54, 135, 72, 197, 193, 183, 88, 13, 169, 57, 111, 168, 118, 155, 29, 39, 79, 180, 272, 63, 98, 102, 41, 69, 84, 184, 94, 182, 235, 106, 114, 86, 243, 43, 74, 215, 71, 256, 45, 234, 19, 30, 49, 27, 162, 188, 286, 125, 78, 77, 33, 90, 278, 163, 99, 122, 9, 50, 247, 1, 76, 239, 48, 23, 165, 113, 92, 5, 20, 66, 16, 21, 36, 73, 191, 53, 65, 273, 212, 46, 93, 55, 59, 11, 47, 52, 153, 37, 81, 268, 28, 259, 24, 147, 181, 276 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.17", "10 0.08", "11 -0.01", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.39", "17 0.71", "18 -0.07", "19 -0.15", "2 -0.17", "20 0.39", "21 0.08", "22 0.07", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.47", "28 0.28", "29 0.28", "3 -0.43", "30 0.48", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "5 -0.57", "6 -0.62", "7 -0.62", "8 -0.56", "9 0.03" } }, { 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 acceptor", "3 6 7 27 cation", "6 21 22 23 24 25 26 rings", "6 6 7 16 19 20 27 rings", "6 9 10 12 13 14 15 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 1 } } }