PC-Compounds ::= { { id { id cid 12782117 }, 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, n, n, 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, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 8, 8, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 10, 11, 21, 22, 8, 11, 25, 7, 9, 7, 10, 23, 24, 11, 9, 13, 14, 12, 15, 16, 17, 26, 18, 27, 19, 28, 20, 29, 18, 30, 31, 21, 32, 21, 33, 34, 35, 36 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, 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 { { -4719, 10, -4 }, { 11593, 10, -4 }, { -65619, 10, -4 }, { 32511, 10, -4 }, { 20122, 10, -4 }, { -1738, 10, -4 }, { 13041, 10, -4 }, { 40216, 10, -4 }, { 33912, 10, -4 }, { -9906, 10, -4 }, { 18958, 10, -4 }, { -24736, 10, -4 }, { 53952, 10, -4 }, { 41624, 10, -4 }, { -30366, 10, -4 }, { -32223, 10, -4 }, { 6152, 10, -3 }, { 55368, 10, -4 }, { -44231, 10, -4 }, { -46088, 10, -4 }, { -52093, 10, -4 }, { -71098, 10, -4 }, { -3447, 10, -4 }, { -4868, 10, -4 }, { 37109, 10, -4 }, { 58819, 10, -4 }, { 36969, 10, -4 }, { -24661, 10, -4 }, { -2775, 10, -3 }, { 72211, 10, -4 }, { 61274, 10, -4 }, { -48243, 10, -4 }, { -52163, 10, -4 }, { -67712, 10, -4 }, { -81964, 10, -4 }, { -69131, 10, -4 } }, y { { 1569, 10, -4 }, { -26358, 10, -4 }, { 3634, 10, -4 }, { -16648, 10, -4 }, { 7634, 10, -4 }, { -2705, 10, -4 }, { -318, 10, -3 }, { -501, 10, -3 }, { 6982, 10, -4 }, { 72, 10, -4 }, { -16618, 10, -4 }, { 1024, 10, -4 }, { -5505, 10, -4 }, { 18612, 10, -4 }, { -663, 10, -4 }, { 3547, 10, -4 }, { 6157, 10, -4 }, { 18204, 10, -4 }, { 221, 10, -4 }, { 443, 10, -3 }, { 2768, 10, -4 }, { 1834, 10, -4 }, { 5396, 10, -4 }, { -12164, 10, -4 }, { -25361, 10, -4 }, { -14853, 10, -4 }, { 2808, 10, -3 }, { -2649, 10, -4 }, { 4871, 10, -4 }, { 5866, 10, -4 }, { 27289, 10, -4 }, { -117, 10, -3 }, { 6417, 10, -4 }, { 9641, 10, -4 }, { 2849, 10, -4 }, { -8235, 10, -4 } }, z { { 16016, 10, -4 }, { -57, 10, -3 }, { -19, 10, -4 }, { 1179, 10, -4 }, { -5644, 10, -4 }, { -742, 10, -3 }, { -4778, 10, -4 }, { 26, 10, -3 }, { -3142, 10, -4 }, { 4975, 10, -4 }, { -1169, 10, -4 }, { 3647, 10, -4 }, { 2718, 10, -4 }, { -4065, 10, -4 }, { -8799, 10, -4 }, { 14917, 10, -4 }, { 1762, 10, -4 }, { -1625, 10, -4 }, { -10042, 10, -4 }, { 13675, 10, -4 }, { 1195, 10, -4 }, { -13071, 10, -4 }, { -14615, 10, -4 }, { -11942, 10, -4 }, { 3652, 10, -4 }, { 536, 10, -3 }, { -6696, 10, -4 }, { -17798, 10, -4 }, { 2472, 10, -3 }, { 3656, 10, -4 }, { -2367, 10, -4 }, { -20024, 10, -4 }, { 22463, 10, -4 }, { -19967, 10, -4 }, { -12183, 10, -4 }, { -16907, 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 "00C30A2500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 703616, 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 { 40629, 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 { "10 15 17603863451537396092", "10090160 65 18413110537265950026", "10411042 1 17977100155614713322", "10595046 47 18342737386968557925", "10688039 33 17749106669412735748", "10912923 1 17917715656571470867", "10968037 39 17132113550901521533", "11646440 116 16950290585549695413", "12107183 9 17479466642109176274", "12236239 1 17918275328921389646", "12788726 201 17060063597388991179", "12916748 109 15410898448633817434", "13167372 99 18341052908662828264", "13533116 47 18131350761384925710", "13631057 29 18129093606185126063", "13685833 64 10952053363956238861", "14123256 10 17561081419197171757", "14429380 56 18337379526440511365", "14528608 73 17988925586857180944", "15142383 8 8430328926025178947", "15348495 7 16951135091445863368", "16079462 125 17603859001555281565", "16988056 13 14314046191440986609", "18335252 98 18408889573195645219", "18681886 176 16200143322542413049", "200 152 18342174440819577957", "20157964 124 18408323280739192142", "204376 136 18410579508896521462", "20511986 3 18059563664328939785", "21033648 29 17822277020409258132", "21049683 118 18192970820684541938", "21054139 6 18130780196354307847", "21065198 48 17988647329021939211", "21150785 3 16415195706549855485", "21344244 78 18198324184208094554", "21792961 116 13038916555794156692", "22224240 67 18335415794668141642", "23081809 10 17560805394618355995", "23402539 116 17240482541768279559", "23557571 272 16515683291021438287", "23559900 14 16660935361235960466", "26918003 58 17967538973326697569", "29717793 49 17846503603954497460", "300161 21 18410571799234786543", "335352 9 18411705383866854694", "3472631 163 17631733893637086484", "34797466 226 14692569957224466584", "4073 2 17822297923851317299", "42630746 31 18412547591982048910", "4325135 7 17917992771813516957", "4340502 62 18335145297227276747", "474 4 18413112779518180442", "5104073 3 18262794216006334658", "5385378 56 15213570140859397825", "542803 24 17846221050650981169", "59755656 215 15430312495312232819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42518, 10, -2 }, { 1686, 10, -2 }, { 152, 10, -2 }, { 114, 10, -2 }, { 985, 10, -2 }, { 52, 10, -2 }, { 22, 10, -2 }, { -512, 10, -2 }, { -199, 10, -2 }, { -258, 10, -2 }, { -9, 10, -2 }, { 163, 10, -2 }, { -13, 10, -2 }, { -47, 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 { 931326, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2285, 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 { 2, 101, 68, 127, 129, 28, 87, 100, 67, 107, 62, 96, 21, 85, 83, 120, 106, 74, 84, 66, 42, 118, 122, 75, 41, 70, 64, 43, 38, 86, 121, 34, 11, 29, 116, 52, 50, 9, 105, 59, 82, 61, 91, 35, 109, 46, 76, 113, 12, 17, 78, 108, 128, 10, 23, 20, 112, 119, 103, 80, 3, 27, 63, 65, 69, 22, 30, 57, 104, 111, 56, 130, 90, 49, 54, 1, 126, 94, 60, 5, 99, 98, 19, 39, 16, 31, 36, 88, 125, 40, 14, 95, 13, 72, 32, 79, 71, 89, 73, 15, 77, 37, 110, 55, 123, 53, 51, 58, 115, 8, 92, 114, 7, 117, 26, 124, 93, 47, 48, 4, 97, 45, 33, 81, 102, 6, 44, 25, 18, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.42", "11 0.63", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.08", "22 0.28", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.55", "5 -0.63", "6 0.12", "7 0.39", "8 0.12", "9 0.18" } }, { 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 acceptor", "1 4 donor", "1 5 acceptor", "6 12 15 16 19 20 21 rings", "6 4 5 7 8 9 11 rings", "6 8 9 13 14 17 18 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }