PC-Compounds ::= { { id { id cid 174863 }, 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, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 8, 18, 11, 43, 20, 23, 17, 18, 23, 30, 52, 9, 10, 31, 11, 16, 32, 12, 14, 33, 13, 34, 15, 17, 15, 35, 36, 19, 20, 21, 18, 22, 19, 37, 38, 39, 40, 41, 42, 44, 45, 24, 25, 46, 47, 26, 27, 28, 48, 29, 49, 30, 50, 30, 51 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 16, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 14, bottom 12, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 13, bottom 9, below 34, parity counterclockwise, 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 }, conformers { { x { { -12363, 10, -4 }, { -45788, 10, -4 }, { 1013, 10, -3 }, { -38986, 10, -4 }, { -8288, 10, -4 }, { 28325, 10, -4 }, { 85235, 10, -4 }, { -23705, 10, -4 }, { -28707, 10, -4 }, { -19966, 10, -4 }, { -42555, 10, -4 }, { -32496, 10, -4 }, { -42841, 10, -4 }, { -11908, 10, -4 }, { -4296, 10, -3 }, { -26698, 10, -4 }, { -31097, 10, -4 }, { -14821, 10, -4 }, { -18071, 10, -4 }, { 202, 10, -3 }, { -55489, 10, -4 }, { -33658, 10, -4 }, { 23259, 10, -4 }, { 30445, 10, -4 }, { 45079, 10, -4 }, { 49112, 10, -4 }, { 54286, 10, -4 }, { 62658, 10, -4 }, { 67832, 10, -4 }, { 72019, 10, -4 }, { -31046, 10, -4 }, { -21477, 10, -4 }, { -14316, 10, -4 }, { -50258, 10, -4 }, { -34415, 10, -4 }, { -51684, 10, -4 }, { -14297, 10, -4 }, { 6277, 10, -4 }, { 2174, 10, -4 }, { -64283, 10, -4 }, { -56203, 10, -4 }, { -56188, 10, -4 }, { -39028, 10, -4 }, { -4253, 10, -3 }, { -30719, 10, -4 }, { 25527, 10, -4 }, { 29335, 10, -4 }, { 41898, 10, -4 }, { 51124, 10, -4 }, { 65789, 10, -4 }, { 75075, 10, -4 }, { 86322, 10, -4 } }, y { { 12871, 10, -4 }, { 23987, 10, -4 }, { -10939, 10, -4 }, { -37292, 10, -4 }, { 34578, 10, -4 }, { -6627, 10, -4 }, { 5995, 10, -4 }, { 6178, 10, -4 }, { 1627, 10, -3 }, { -7504, 10, -4 }, { 13397, 10, -4 }, { -15697, 10, -4 }, { 401, 10, -4 }, { -16378, 10, -4 }, { -12365, 10, -4 }, { 28664, 10, -4 }, { -28103, 10, -4 }, { 26302, 10, -4 }, { -27792, 10, -4 }, { -1302, 10, -3 }, { -20501, 10, -4 }, { 40015, 10, -4 }, { -7761, 10, -4 }, { -5874, 10, -4 }, { -2705, 10, -4 }, { 10524, 10, -4 }, { -13069, 10, -4 }, { 13456, 10, -4 }, { -10136, 10, -4 }, { 3127, 10, -4 }, { 4769, 10, -4 }, { 16985, 10, -4 }, { -6287, 10, -4 }, { 13281, 10, -4 }, { 161, 10, -4 }, { 656, 10, -4 }, { -35785, 10, -4 }, { -2131, 10, -3 }, { -4187, 10, -4 }, { -14346, 10, -4 }, { -29304, 10, -4 }, { -23892, 10, -4 }, { 24127, 10, -4 }, { 41759, 10, -4 }, { 47937, 10, -4 }, { 2229, 10, -4 }, { -15033, 10, -4 }, { 18638, 10, -4 }, { -23431, 10, -4 }, { 2383, 10, -3 }, { -18226, 10, -4 }, { 15644, 10, -4 } }, z { { 1166, 10, -3 }, { -19462, 10, -4 }, { 1779, 10, -4 }, { 6674, 10, -4 }, { 18256, 10, -4 }, { 15285, 10, -4 }, { -2594, 10, -4 }, { 5818, 10, -4 }, { -4513, 10, -4 }, { -156, 10, -4 }, { -10378, 10, -4 }, { -2671, 10, -4 }, { -18565, 10, -4 }, { 9079, 10, -4 }, { -10453, 10, -4 }, { 3647, 10, -4 }, { 5538, 10, -4 }, { 12182, 10, -4 }, { 12323, 10, -4 }, { 13225, 10, -4 }, { -12368, 10, -4 }, { 4572, 10, -4 }, { 4206, 10, -4 }, { -8943, 10, -4 }, { -7245, 10, -4 }, { -62, 10, -2 }, { -6757, 10, -4 }, { -4631, 10, -4 }, { -5186, 10, -4 }, { -4123, 10, -4 }, { 1391, 10, -3 }, { -12788, 10, -4 }, { -9485, 10, -4 }, { -2583, 10, -4 }, { -25617, 10, -4 }, { -25089, 10, -4 }, { 18487, 10, -4 }, { 1903, 10, -3 }, { 19674, 10, -4 }, { -10167, 10, -4 }, { -5998, 10, -4 }, { -22759, 10, -4 }, { -26453, 10, -4 }, { -1396, 10, -4 }, { 11382, 10, -4 }, { -14461, 10, -4 }, { -14873, 10, -4 }, { -6562, 10, -4 }, { -7554, 10, -4 }, { -381, 10, -3 }, { -4793, 10, -4 }, { -2029, 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 "0002AB0F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 709793, 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 { 50799, 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 18041844030253794163", "10291535 26 18412270514481831771", "10595046 47 18412263918124500966", "10670039 82 18409727361852308504", "11315181 36 18041565836230599334", "11387372 6 12750970947862488340", "12107183 9 17973723568132005578", "12107698 1 18342738554867457332", "12166972 35 17750238182830420510", "12655364 131 16806428259641558770", "12788726 201 18410849950197292131", "13690498 29 18341883139427212767", "14251757 5 18410009949046356515", "14790565 3 17982444898716864825", "14931854 50 18263344985089639071", "15064981 194 18189071887669287413", "15183329 4 18040714737222281370", "15289351 153 18342178926127288960", "15324884 4 17770476927712816443", "16994733 274 15937235726408653765", "17844677 252 18337122254279395566", "20775438 99 17047355725416447663", "21236236 1 18411423899561444868", "22122407 14 15430040967643557230", "23559900 14 18341323474712673024", "255183 451 17836921575448192943", "283562 15 18261397775519446227", "329604 57 18342463690119702020", "354706 132 18336550417717561468", "469060 322 17023769886776471899", "497634 4 18187081758722208894", "5171179 24 17917139628174024105", "5283173 99 18334292085046745062", "531348 171 18059294254026595238", "563151 74 15430315772240625304", "5969126 39 18201439215632550686", "6299153 45 17750222626902356442" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5763, 10, -1 }, { 1705, 10, -2 }, { 405, 10, -2 }, { 149, 10, -2 }, { 4049, 10, -2 }, { 2, 10, 0 }, { -5, 10, -2 }, { -1, 10, -2 }, { -774, 10, -2 }, { -739, 10, -2 }, { 149, 10, -2 }, { -146, 10, -2 }, { 25, 10, -2 }, { 5, 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 { 1255668, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 313, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 191, 272, 204, 173, 138, 195, 213, 122, 75, 133, 80, 242, 161, 82, 264, 120, 108, 172, 29, 224, 41, 39, 186, 159, 177, 22, 262, 61, 62, 21, 256, 145, 136, 162, 67, 4, 147, 131, 60, 66, 198, 55, 9, 194, 114, 87, 109, 277, 121, 54, 27, 151, 209, 52, 46, 267, 56, 216, 19, 182, 236, 30, 126, 16, 174, 205, 86, 266, 259, 233, 58, 13, 36, 211, 111, 57, 35, 98, 25, 253, 132, 89, 127, 2, 20, 11, 48, 84, 244, 238, 226, 101, 220, 219, 90, 85, 49, 273, 5, 178, 170, 183, 28, 38, 250, 206, 15, 31, 92, 155, 110, 229, 76, 265, 72, 139, 74, 8, 275, 269, 230, 218, 116, 200, 7, 168, 107, 208, 100, 278, 258, 106, 125, 69, 166, 157, 240, 268, 137, 71, 117, 187, 96, 3, 99, 214, 44, 94, 81, 246, 271, 18, 215, 26, 47, 243, 201, 24, 185, 152, 113, 45, 32, 91, 169, 261, 53, 171, 50, 146, 144, 6, 276, 141, 97, 227, 17, 202, 103, 197, 134, 149, 190, 93, 73, 245, 192, 129, 130, 102, 164, 254, 270, 40, 148, 135, 212, 115, 223, 193, 65, 179, 153, 51, 43, 225, 255, 77, 64, 128, 239, 247, 175, 10, 221, 70, 263, 184, 163, 228, 33, 235, 207, 104, 12, 181, 112, 167, 88, 217, 165, 257, 23, 142, 176, 189, 274, 260, 237, 83, 37, 196, 234, 95, 42, 248, 68, 143, 118, 158, 231, 140, 241, 160, 14, 123, 249, 154, 78, 251, 34, 188, 59, 124, 119, 232, 222, 150, 156, 79, 199, 210, 63, 252, 180, 203, 105 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.43", "10 0.28", "11 0.28", "12 -0.12", "13 0.14", "14 -0.28", "15 -0.28", "16 -0.12", "17 0.54", "18 0.71", "19 -0.14", "2 -0.68", "20 0.42", "21 0.14", "22 -0.3", "23 0.66", "24 0.2", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.43", "30 0.08", "37 0.15", "4 -0.57", "43 0.4", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.45", "6 -0.57", "7 -0.53", "8 0.28", "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 { 56, 10, -1 } }, { 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 { "10", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 1 8 9 16 18 rings", "5 10 12 14 17 19 rings", "6 25 26 27 28 29 30 rings", "7 8 9 10 11 12 13 15 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 34 } } }