PC-Compounds ::= { { id { id cid 70257408 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 17, 18, 18, 18 }, aid2 { 7, 15, 13, 16, 18, 17, 32, 16, 7, 10, 12, 9, 9, 11, 13, 19, 11, 20, 21, 22, 23, 24, 14, 25, 26, 27, 16, 17, 28, 29, 30, 31 }, order { single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 15, ltop 1, lbottom 16, right 17, rtop 4, rbottom 28, 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 }, conformers { { x { { -11352, 10, -4 }, { 38438, 10, -4 }, { -27561, 10, -4 }, { -10404, 10, -4 }, { -36118, 10, -4 }, { 10076, 10, -4 }, { 2179, 10, -4 }, { 21887, 10, -4 }, { 8085, 10, -4 }, { 23879, 10, -4 }, { 29784, 10, -4 }, { 3927, 10, -4 }, { 28046, 10, -4 }, { 21841, 10, -4 }, { -19223, 10, -4 }, { -2865, 10, -3 }, { -18735, 10, -4 }, { -36099, 10, -4 }, { 1852, 10, -4 }, { 30151, 10, -4 }, { 40558, 10, -4 }, { 389, 10, -4 }, { -4461, 10, -4 }, { 11167, 10, -4 }, { 14568, 10, -4 }, { 17066, 10, -4 }, { 29745, 10, -4 }, { -24725, 10, -4 }, { -34247, 10, -4 }, { -33797, 10, -4 }, { -46596, 10, -4 }, { -11942, 10, -4 } }, y { { -8244, 10, -4 }, { 18515, 10, -4 }, { 11694, 10, -4 }, { -21795, 10, -4 }, { 10621, 10, -4 }, { -19048, 10, -4 }, { -765, 10, -3 }, { 5311, 10, -4 }, { 4529, 10, -4 }, { -18266, 10, -4 }, { -6087, 10, -4 }, { -32168, 10, -4 }, { 18006, 10, -4 }, { 31123, 10, -4 }, { -476, 10, -3 }, { 6612, 10, -4 }, { -11196, 10, -4 }, { 22803, 10, -4 }, { 13356, 10, -4 }, { -27069, 10, -4 }, { -5663, 10, -4 }, { -37329, 10, -4 }, { -30896, 10, -4 }, { -38665, 10, -4 }, { 34579, 10, -4 }, { 29889, 10, -4 }, { 38605, 10, -4 }, { -8779, 10, -4 }, { 25872, 10, -4 }, { 31199, 10, -4 }, { 19871, 10, -4 }, { -24619, 10, -4 } }, z { { -7134, 10, -4 }, { 10276, 10, -4 }, { -10393, 10, -4 }, { 17738, 10, -4 }, { 1099, 10, -3 }, { -6865, 10, -4 }, { -5351, 10, -4 }, { -124, 10, -4 }, { -1979, 10, -4 }, { -5008, 10, -4 }, { -1639, 10, -4 }, { -10466, 10, -4 }, { 3399, 10, -4 }, { -1293, 10, -4 }, { 3638, 10, -4 }, { 2184, 10, -4 }, { 15359, 10, -4 }, { -13332, 10, -4 }, { -805, 10, -4 }, { -6141, 10, -4 }, { -265, 10, -4 }, { -1495, 10, -4 }, { -1739, 10, -3 }, { -15508, 10, -4 }, { 6094, 10, -4 }, { -11051, 10, -4 }, { -2425, 10, -4 }, { 2403, 10, -3 }, { -2366, 10, -3 }, { -6704, 10, -4 }, { -12364, 10, -4 }, { 26922, 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 "04300B0000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 554332, 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 { 25373, 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 { "10608611 8 18408042896747530229", "10871710 139 17038955503207226076", "11640471 11 16988011483349342649", "11725454 13 17606648419536607517", "12077114 3 18265042703799074760", "12507560 18 17607245346792022130", "13134695 92 17908136577609472070", "13140716 1 18413392029380273370", "13294875 104 17607794007373184835", "14648413 74 18409737248376348378", "15490181 7 18196663002026289606", "16945 1 18127130775295384255", "18186145 218 18273501169241632196", "18219364 16 18270686483725117752", "19049666 15 17972329421114265843", "20510252 161 17120853701197390730", "20511035 2 18334021609397299406", "21524375 3 18339075024719757658", "21639500 275 18271802367910293589", "22892500 29 18266452101237444701", "23493267 7 18040158435397751192", "23526113 38 17975134240906603447", "25 1 18265902354098010263", "27216 239 18121778588930474344", "2748010 2 18339935895274948966", "350125 39 18270409419880351542", "3524813 1 17898565376477506045", "474 4 18343301427347982385", "495365 180 18199732691997707400", "6049 1 18264232294624746698", "81228 2 17751666435724501843" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34108, 10, -2 }, { 597, 10, -2 }, { 342, 10, -2 }, { 129, 10, -2 }, { 211, 10, -2 }, { 13, 10, -2 }, { -29, 10, -2 }, { 459, 10, -2 }, { -31, 10, -2 }, { -153, 10, -2 }, { 58, 10, -2 }, { 92, 10, -2 }, { -3, 10, -1 }, { 166, 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 { 710016, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1946, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 230, 144, 244, 171, 217, 67, 235, 242, 233, 152, 61, 262, 151, 136, 261, 252, 254, 184, 229, 157, 104, 46, 181, 214, 70, 119, 202, 158, 176, 31, 190, 200, 106, 256, 265, 50, 263, 197, 221, 238, 245, 174, 266, 53, 120, 163, 150, 173, 153, 131, 194, 134, 225, 185, 231, 140, 260, 170, 25, 149, 223, 183, 250, 156, 207, 219, 224, 255, 79, 56, 227, 172, 154, 128, 107, 193, 145, 125, 109, 121, 146, 226, 241, 93, 162, 130, 167, 258, 208, 135, 133, 212, 220, 123, 237, 60, 236, 86, 206, 87, 215, 264, 117, 148, 222, 111, 114, 218, 138, 213, 204, 72, 37, 92, 209, 139, 113, 210, 147, 257, 198, 191, 234, 211, 239, 100, 66, 187, 122, 124, 201, 118, 105, 142, 78, 84, 240, 155, 99, 30, 182, 101, 89, 168, 178, 160, 253, 36, 126, 164, 71, 243, 97, 82, 186, 203, 179, 247, 94, 188, 73, 29, 95, 88, 232, 166, 248, 96, 39, 216, 91, 116, 195, 21, 14, 165, 259, 189, 44, 246, 75, 103, 55, 85, 81, 180, 74, 161, 228, 129, 80, 65, 141, 177, 175, 24, 192, 199, 77, 83, 28, 196, 64, 62, 143, 110, 48, 47, 5, 205, 17, 32, 249, 108, 4, 33, 137, 22, 49, 45, 40, 51, 169, 159, 132, 26, 59, 251, 15, 42, 52, 19, 9, 69, 7, 102, 68, 54, 35, 18, 127, 90, 57, 115, 76, 41, 13, 20, 63, 27, 98, 16, 23, 6, 43, 2, 8, 112, 11, 34, 38, 3, 10, 58, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.16", "10 -0.15", "11 -0.15", "12 0.14", "13 0.42", "14 0.06", "15 0.09", "16 0.71", "17 -0.07", "18 0.28", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "28 0.15", "3 -0.43", "32 0.45", "4 -0.53", "5 -0.57", "6 -0.14", "7 0.08", "8 0.09", "9 -0.15" } }, { 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 { 5, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 18, 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 21 } } }