PC-Compounds ::= { { id { id cid 426 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18 }, aid2 { 17, 35, 19, 36, 17, 19, 20, 37, 20, 11, 12, 26, 18, 21, 21, 38, 39, 21, 40, 41, 13, 17, 22, 14, 19, 23, 15, 24, 25, 16, 27, 28, 18, 29, 30, 20, 31, 32, 33, 34 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 13, bottom 17, below 22, parity any, type tetrahedral }, tetrahedral { center 12, above 7, top 14, bottom 19, below 23, parity any, 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 }, conformers { { x { { -10427, 10, -4 }, { -22903, 10, -4 }, { -8462, 10, -4 }, { -7983, 10, -4 }, { -40231, 10, -4 }, { -46817, 10, -4 }, { -8793, 10, -4 }, { 43453, 10, -4 }, { 63786, 10, -4 }, { 62007, 10, -4 }, { -189, 10, -4 }, { -20445, 10, -4 }, { 14034, 10, -4 }, { -32279, 10, -4 }, { 23369, 10, -4 }, { -3656, 10, -3 }, { -6608, 10, -4 }, { 37455, 10, -4 }, { -16271, 10, -4 }, { -41796, 10, -4 }, { 55659, 10, -4 }, { 526, 10, -4 }, { -23895, 10, -4 }, { 13772, 10, -4 }, { 1807, 10, -3 }, { -3702, 10, -4 }, { -29775, 10, -4 }, { -40864, 10, -4 }, { 23832, 10, -4 }, { 19384, 10, -4 }, { -28125, 10, -4 }, { -44558, 10, -4 }, { 36983, 10, -4 }, { 43409, 10, -4 }, { -14686, 10, -4 }, { -20203, 10, -4 }, { -43607, 10, -4 }, { 73249, 10, -4 }, { 60683, 10, -4 }, { 71551, 10, -4 }, { 57298, 10, -4 } }, y { { -13177, 10, -4 }, { 29171, 10, -4 }, { -23393, 10, -4 }, { 32255, 10, -4 }, { -24517, 10, -4 }, { -8297, 10, -4 }, { 4669, 10, -4 }, { 1554, 10, -4 }, { -9828, 10, -4 }, { 12773, 10, -4 }, { -621, 10, -4 }, { 11291, 10, -4 }, { -2708, 10, -4 }, { 11639, 10, -4 }, { -8938, 10, -4 }, { -1824, 10, -4 }, { -13612, 10, -4 }, { -11228, 10, -4 }, { 252, 10, -2 }, { -116, 10, -2 }, { 1192, 10, -4 }, { 628, 10, -3 }, { 594, 10, -3 }, { -9272, 10, -4 }, { 6941, 10, -4 }, { 11102, 10, -4 }, { 18342, 10, -4 }, { 1629, 10, -3 }, { -2368, 10, -4 }, { -18571, 10, -4 }, { -6403, 10, -4 }, { -203, 10, -4 }, { -18005, 10, -4 }, { -16006, 10, -4 }, { -21546, 10, -4 }, { 38161, 10, -4 }, { -30769, 10, -4 }, { -8906, 10, -4 }, { -19192, 10, -4 }, { 12706, 10, -4 }, { 21741, 10, -4 } }, z { { -217, 10, -2 }, { -14882, 10, -4 }, { -1537, 10, -4 }, { 1905, 10, -4 }, { 10055, 10, -4 }, { -443, 10, -3 }, { 6404, 10, -4 }, { 3, 10, -3 }, { 5863, 10, -4 }, { 822, 10, -3 }, { -415, 10, -3 }, { 736, 10, -4 }, { 1264, 10, -4 }, { 1055, 10, -3 }, { -9218, 10, -4 }, { 16457, 10, -4 }, { -8661, 10, -4 }, { -3833, 10, -4 }, { -37, 10, -2 }, { 6236, 10, -4 }, { 4391, 10, -4 }, { -12655, 10, -4 }, { -8196, 10, -4 }, { 10065, 10, -4 }, { 4579, 10, -4 }, { 12453, 10, -4 }, { 18887, 10, -4 }, { 5524, 10, -4 }, { -17991, 10, -4 }, { -12595, 10, -4 }, { 21741, 10, -4 }, { 2377, 10, -3 }, { 4778, 10, -4 }, { -11707, 10, -4 }, { -24535, 10, -4 }, { -17729, 10, -4 }, { 3291, 10, -4 }, { 94, 10, -2 }, { 3527, 10, -4 }, { 11647, 10, -4 }, { 7706, 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 "000001AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 321716, 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 { 71281, 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 { "11132069 177 18270981054531516503", "11595378 159 18260817190566613050", "12403814 3 18343301470065436109", "12596602 18 17676202490397294360", "13583140 156 18263918852649381602", "15099037 37 18337679620068456741", "15183329 4 10159706763788369168", "18927931 339 18187658976335453955", "200 152 14779265328051144746", "20600515 1 18127434404151186059", "20645477 56 18060418011044910910", "20645477 70 13334746730309758570", "21202864 24 17489588999737277215", "21304303 282 16879335724528461557", "23402539 116 18260548917849903761", "23557571 272 18196958594196291261", "23559900 14 17982170011934818014", "3009799 131 18187638116259234367", "5104073 3 18270687454852048186", "633830 44 17058659443308747404" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37703, 10, -2 }, { 1196, 10, -2 }, { 275, 10, -2 }, { 13, 10, -1 }, { 2062, 10, -2 }, { 168, 10, -2 }, { -27, 10, -2 }, { -165, 10, -2 }, { 483, 10, -2 }, { -274, 10, -2 }, { -52, 10, -2 }, { -89, 10, -2 }, { -1, 10, -1 }, { 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 { 735918, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2239, 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, 16, 181, 191, 53, 204, 29, 147, 139, 186, 106, 7, 36, 82, 70, 205, 148, 153, 59, 169, 18, 86, 84, 138, 57, 159, 150, 3, 177, 109, 185, 103, 54, 206, 20, 81, 183, 188, 168, 196, 107, 134, 123, 165, 50, 130, 65, 96, 69, 149, 140, 129, 162, 39, 167, 117, 141, 151, 75, 78, 25, 158, 22, 179, 143, 189, 178, 42, 30, 60, 115, 61, 127, 199, 170, 51, 174, 108, 161, 116, 38, 124, 85, 68, 14, 184, 26, 105, 119, 201, 198, 64, 200, 207, 187, 175, 110, 5, 2, 91, 195, 48, 63, 132, 13, 125, 156, 173, 137, 208, 180, 176, 190, 74, 136, 73, 163, 46, 77, 172, 164, 89, 12, 146, 47, 62, 90, 40, 113, 157, 166, 104, 10, 194, 171, 154, 37, 121, 114, 8, 98, 23, 133, 192, 202, 4, 87, 27, 97, 128, 76, 71, 92, 193, 100, 67, 28, 80, 44, 152, 33, 144, 120, 32, 6, 34, 111, 95, 41, 56, 21, 131, 155, 182, 52, 99, 145, 142, 58, 66, 31, 88, 79, 118, 9, 43, 160, 11, 101, 17, 15, 72, 24, 55, 122, 197, 35, 135, 45, 94, 83, 126, 49, 203, 19, 112, 93, 102 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.65", "10 -0.85", "11 0.33", "12 0.33", "16 0.06", "17 0.66", "18 0.25", "19 0.66", "2 -0.65", "20 0.66", "21 0.55", "26 0.36", "3 -0.57", "35 0.5", "36 0.5", "37 0.5", "38 0.4", "39 0.4", "4 -0.57", "40 0.4", "41 0.4", "5 -0.65", "6 -0.57", "7 -0.9", "8 -0.7", "9 -0.85" } }, { 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 { 11, 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 { "14", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 9 donor", "3 1 3 17 anion", "3 2 4 19 anion", "3 5 6 20 anion", "4 8 9 10 21 cation" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }