PC-Compounds ::= { { id { id cid 8335 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 9, 20, 11, 14, 11, 36, 10, 13, 7, 8, 9, 23, 10, 11, 13, 24, 25, 15, 12, 14, 16, 19, 18, 17, 26, 21, 27, 20, 28, 22, 29, 30, 31, 32, 33, 22, 34, 35 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, 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 }, conformers { { x { { 19728, 10, -4 }, { -1871, 10, -3 }, { 3522, 10, -4 }, { -8734, 10, -4 }, { 36767, 10, -4 }, { 12896, 10, -4 }, { -1294, 10, -4 }, { 19566, 10, -4 }, { 20781, 10, -4 }, { -11653, 10, -4 }, { -539, 10, -3 }, { -25662, 10, -4 }, { 33496, 10, -4 }, { -28461, 10, -4 }, { 28588, 10, -4 }, { -36032, 10, -4 }, { 33061, 10, -4 }, { -41685, 10, -4 }, { 43142, 10, -4 }, { 27396, 10, -4 }, { -49248, 10, -4 }, { -52074, 10, -4 }, { 13231, 10, -4 }, { 13521, 10, -4 }, { 20418, 10, -4 }, { 31024, 10, -4 }, { -34027, 10, -4 }, { 39601, 10, -4 }, { -43967, 10, -4 }, { 44838, 10, -4 }, { 39074, 10, -4 }, { 52692, 10, -4 }, { 27811, 10, -4 }, { -5735, 10, -3 }, { -6237, 10, -3 }, { -1943, 10, -4 } }, y { { 14777, 10, -4 }, { 5699, 10, -4 }, { 7105, 10, -4 }, { -11011, 10, -4 }, { -19866, 10, -4 }, { -4574, 10, -4 }, { -206, 10, -3 }, { -15009, 10, -4 }, { 8423, 10, -4 }, { -593, 10, -3 }, { 3405, 10, -4 }, { -3417, 10, -4 }, { -19183, 10, -4 }, { 231, 10, -3 }, { 1463, 10, -3 }, { -6698, 10, -4 }, { 26276, 10, -4 }, { 4824, 10, -4 }, { -22993, 10, -4 }, { 25903, 10, -4 }, { -4183, 10, -4 }, { 1571, 10, -4 }, { -8781, 10, -4 }, { -24157, 10, -4 }, { -11227, 10, -4 }, { 11556, 10, -4 }, { -11182, 10, -4 }, { 33976, 10, -4 }, { 9302, 10, -4 }, { -14415, 10, -4 }, { -31375, 10, -4 }, { -26002, 10, -4 }, { 3244, 10, -3 }, { -6709, 10, -4 }, { 352, 10, -3 }, { 1066, 10, -3 } }, z { { 15175, 10, -4 }, { -16413, 10, -4 }, { -23166, 10, -4 }, { 19227, 10, -4 }, { 9836, 10, -4 }, { 2674, 10, -4 }, { -1572, 10, -4 }, { -6517, 10, -4 }, { 3469, 10, -4 }, { 8472, 10, -4 }, { -13232, 10, -4 }, { 4886, 10, -4 }, { -2001, 10, -4 }, { -7449, 10, -4 }, { -5479, 10, -4 }, { 13667, 10, -4 }, { 1204, 10, -4 }, { -11138, 10, -4 }, { -12931, 10, -4 }, { 13733, 10, -4 }, { 9972, 10, -4 }, { -2417, 10, -4 }, { 12808, 10, -4 }, { -6944, 10, -4 }, { -1677, 10, -3 }, { -15543, 10, -4 }, { 23356, 10, -4 }, { -2628, 10, -4 }, { -20772, 10, -4 }, { -19485, 10, -4 }, { -1864, 10, -3 }, { -8537, 10, -4 }, { 22324, 10, -4 }, { 16751, 10, -4 }, { -5274, 10, -4 }, { -30389, 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 "0000208F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 457817, 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 { 40625, 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 { "10165383 225 18193288609494006460", "10369192 42 17971477553407419436", "11132069 177 17168139062143812453", "11405975 8 18410012109578209659", "11578080 2 18119274949393042472", "12236239 1 16917066663819383742", "12403259 415 17967814925545151629", "12616971 3 17632296761980334735", "12633257 1 18131356284665317831", "12644460 14 18131356327625039910", "12895836 83 17683542989065399980", "13134695 92 18272081657102195128", "13533116 47 18341899597636505795", "13544592 145 18113903736354873835", "13583140 156 18057605563126976291", "13631057 29 12037458309319849361", "13675066 3 18041000674315993595", "13911987 19 18266767739429175958", "14289901 80 18339920519545269057", "15219456 202 18260545645021559662", "15536298 74 18113338622085757055", "16752209 62 16225761896388516051", "16945 1 14549015507620875855", "17349148 13 16343704305144435183", "17980427 23 13037745523759064402", "1813 80 17559689334740266198", "18186145 218 18113899334445574353", "18222031 100 17987519217523924526", "18785283 64 18335979874393335372", "192875 21 17632300038370644411", "19765921 60 16841612837398501912", "20369508 70 18335419028646984722", "20645477 70 18413389838730804311", "20832881 197 18191307078570112875", "21033648 29 18259978284701598121", "21041028 32 18200875054946965680", "21065201 7 17168143434193809651", "22182313 1 17749376070908478541", "23175994 123 18268713805641599806", "23557571 272 17823424966651652435", "23559900 14 17749394758132030063", "312423 11 18060149716927218953", "3286 77 18337392647285706918", "394222 165 17273688952541748776", "4409770 3 15181554354495294549", "474 4 17843395434564466265", "495365 180 18411694409064831338", "5104073 3 18335708247813279331", "5895379 119 16843346496257192993", "6049 1 18114456777781683773", "633830 44 18261099760860249461", "6823239 73 17530972392581726372", "7471813 234 17846780655141383936", "7495541 125 18186522077386689766", "7615 1 17418381280931936673", "8272917 22 18202289108182443102", "9841814 1 18338793421453554978", "9971528 1 17846214402543020314" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4234, 10, -1 }, { 934, 10, -2 }, { 232, 10, -2 }, { 169, 10, -2 }, { 712, 10, -2 }, { 56, 10, -2 }, { 2, 10, -1 }, { -13, 10, -1 }, { -35, 10, -2 }, { -506, 10, -2 }, { -32, 10, -2 }, { 49, 10, -2 }, { 5, 10, -2 }, { 114, 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 { 928735, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 95, 8, 50, 119, 68, 117, 81, 70, 30, 100, 126, 16, 122, 94, 38, 64, 127, 123, 97, 55, 116, 34, 128, 56, 18, 60, 59, 104, 57, 62, 61, 86, 124, 39, 110, 120, 41, 67, 28, 121, 14, 125, 40, 54, 85, 102, 46, 65, 115, 51, 118, 82, 35, 53, 49, 26, 52, 3, 10, 71, 2, 113, 83, 66, 93, 98, 130, 31, 19, 74, 87, 103, 36, 99, 5, 107, 32, 114, 43, 69, 101, 111, 75, 6, 90, 33, 58, 11, 45, 96, 17, 109, 106, 76, 88, 84, 78, 15, 7, 42, 129, 89, 112, 44, 79, 91, 108, 72, 80, 105, 73, 37, 131, 77, 21, 92, 27, 23, 4, 9, 22, 20, 48, 25, 13, 24, 29, 63, 12, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.28", "10 0.47", "11 0.15", "12 0.09", "13 0.45", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.06", "2 -0.16", "20 -0.01", "21 -0.15", "22 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "4 -0.57", "5 -0.57", "6 0.32", "7 -0.12", "8 0.06", "9 -0.04" } }, { 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 { 4, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "5 1 9 15 17 20 rings", "6 12 14 16 18 21 22 rings", "6 2 7 10 11 12 14 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }