PC-Compounds ::= { { id { id cid 160647 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17 }, aid2 { 5, 7, 8, 9, 12, 26, 13, 27, 14, 28, 16, 17, 29, 30, 18, 31, 18, 13, 14, 19, 15, 20, 16, 21, 17, 22, 23, 24, 25, 18 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 12, bottom 16, below 21, parity clockwise, 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 }, conformers { { x { { 51041, 10, -4 }, { -504, 10, -4 }, { -13978, 10, -4 }, { 12579, 10, -4 }, { 36194, 10, -4 }, { -40246, 10, -4 }, { 5148, 10, -3 }, { 50084, 10, -4 }, { 62217, 10, -4 }, { -62434, 10, -4 }, { -51774, 10, -4 }, { -736, 10, -4 }, { -13874, 10, -4 }, { 12035, 10, -4 }, { -26176, 10, -4 }, { 2508, 10, -3 }, { -39147, 10, -4 }, { -5184, 10, -3 }, { -547, 10, -4 }, { -14302, 10, -4 }, { 11658, 10, -4 }, { -25935, 10, -4 }, { -26341, 10, -4 }, { 25209, 10, -4 }, { 26054, 10, -4 }, { -1009, 10, -4 }, { -21415, 10, -4 }, { 20556, 10, -4 }, { 59865, 10, -4 }, { 58222, 10, -4 }, { -7091, 10, -3 } }, y { { -764, 10, -4 }, { -14244, 10, -4 }, { 10504, 10, -4 }, { 14846, 10, -4 }, { 562, 10, -3 }, { 14699, 10, -4 }, { -874, 10, -3 }, { -12609, 10, -4 }, { 901, 10, -3 }, { 2832, 10, -4 }, { -16992, 10, -4 }, { -3476, 10, -4 }, { 4384, 10, -4 }, { 4866, 10, -4 }, { -4691, 10, -4 }, { -303, 10, -3 }, { 285, 10, -3 }, { -5064, 10, -4 }, { -7931, 10, -4 }, { 12415, 10, -4 }, { 10115, 10, -4 }, { -12525, 10, -4 }, { -933, 10, -3 }, { -10848, 10, -4 }, { -7696, 10, -4 }, { -10339, 10, -4 }, { 16754, 10, -4 }, { 2019, 10, -3 }, { -13006, 10, -4 }, { -17539, 10, -4 }, { -2069, 10, -4 } }, z { { 514, 10, -4 }, { 6891, 10, -4 }, { 11939, 10, -4 }, { -1072, 10, -3 }, { 857, 10, -4 }, { 2534, 10, -4 }, { -13546, 10, -4 }, { 11482, 10, -4 }, { 27, 10, -2 }, { 538, 10, -4 }, { -3916, 10, -4 }, { -2568, 10, -4 }, { -966, 10, -4 }, { -452, 10, -4 }, { -2272, 10, -4 }, { -1137, 10, -4 }, { -238, 10, -4 }, { -1639, 10, -4 }, { -12587, 10, -4 }, { -8417, 10, -4 }, { 9166, 10, -4 }, { 5391, 10, -4 }, { -12189, 10, -4 }, { 6514, 10, -4 }, { -10996, 10, -4 }, { 15785, 10, -4 }, { 12223, 10, -4 }, { -9169, 10, -4 }, { -16323, 10, -4 }, { 13866, 10, -4 }, { -58, 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 "0002738700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 6806, 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 { 71169, 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 { "11287383 113 17917993897078955214", "12236239 1 18410854360621815283", "13288520 33 18272371971047689557", "13533116 47 18335978680434723114", "13690532 89 18260265248234588626", "13862211 1 18260263049121967690", "14123238 8 18186801378750895214", "1420 363 17847065484266006375", "14251718 22 18342739632888281136", "14251732 16 18270678787354355880", "14251764 18 18334852832130349466", "14251764 46 15770059432469210628", "17834072 33 18335419067058629282", "17834076 25 17561363989501195780", "17862501 102 18410572890209090841", "19489759 90 18409448081413994977", "200 152 18344145895079866729", "20645477 70 17386279892804609226", "21150785 3 18114190769419783238", "21267235 1 18409455821419919791", "21709351 56 18186513333170561061", "220451 1 18259989262215825163", "23035841 295 18342176666045342499", "23402539 116 18272083911970458429", "23536379 177 18334574629085385481", "23557571 272 16701751470452363009", "23559900 14 18342170120209209041", "34797466 226 17275111669365429628", "42788 4 18342457041177895004", "4463277 17 18409729564590431885", "67856867 119 18266740358089477733", "7495541 125 17131546249439302459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31559, 10, -2 }, { 1522, 10, -2 }, { 129, 10, -2 }, { 88, 10, -2 }, { 269, 10, -2 }, { 8, 10, -2 }, { 2, 10, -2 }, { 173, 10, -2 }, { 1, 10, -1 }, { -34, 10, -2 }, { -4, 10, -2 }, { 7, 10, -1 }, { 4, 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 { 604275, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1923, 10, -1 } } } } }, 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 { 2, 19, 223, 122, 241, 140, 88, 146, 123, 174, 233, 107, 1, 18, 166, 125, 36, 102, 31, 230, 220, 189, 228, 176, 76, 153, 73, 238, 69, 9, 111, 78, 93, 158, 236, 224, 86, 148, 29, 10, 204, 4, 130, 226, 27, 3, 133, 150, 53, 234, 48, 20, 96, 137, 45, 35, 141, 229, 71, 231, 196, 5, 82, 135, 17, 232, 12, 28, 11, 105, 129, 239, 85, 187, 24, 192, 177, 116, 34, 215, 237, 16, 190, 131, 142, 42, 213, 59, 14, 41, 39, 40, 208, 50, 165, 74, 77, 203, 191, 151, 68, 209, 84, 211, 207, 25, 193, 219, 185, 100, 79, 147, 132, 218, 109, 47, 112, 221, 240, 212, 118, 182, 23, 195, 49, 179, 26, 62, 61, 186, 164, 201, 172, 94, 160, 197, 113, 200, 235, 46, 199, 217, 157, 104, 139, 55, 188, 124, 126, 128, 202, 6, 37, 15, 170, 90, 143, 117, 106, 120, 81, 58, 161, 72, 56, 171, 7, 214, 162, 30, 210, 119, 67, 136, 173, 145, 144, 99, 222, 13, 70, 57, 98, 181, 44, 169, 205, 103, 134, 22, 168, 194, 51, 227, 92, 65, 75, 167, 97, 95, 115, 180, 60, 80, 87, 184, 183, 91, 110, 155, 83, 101, 108, 38, 33, 8, 178, 216, 156, 21, 66, 127, 43, 114, 163, 154, 225, 89, 159, 64, 152, 198, 32, 206, 52, 175, 63, 138, 121, 54, 149 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 1.51", "10 -0.65", "11 -0.57", "12 0.28", "13 0.28", "14 0.28", "15 0.06", "16 0.28", "17 0.51", "18 0.72", "2 -0.68", "26 0.4", "27 0.4", "28 0.4", "29 0.5", "3 -0.68", "30 0.5", "31 0.5", "4 -0.68", "5 -0.55", "6 -0.57", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { "14", "1 10 acceptor", "1 11 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 11 18 anion", "4 1 7 8 9 anion" } } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }