PC-Compounds ::= { { id { id cid 37175 }, 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 }, element { cl, cl, o, n, n, 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, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19 }, aid2 { 9, 16, 6, 13, 7, 11, 12, 12, 17, 7, 8, 20, 21, 22, 9, 10, 14, 15, 23, 17, 24, 25, 18, 26, 27, 16, 28, 16, 29, 30, 19, 31, 32, 33 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 20, 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 }, conformers { { x { { -14105, 10, -4 }, { -56149, 10, -4 }, { 7048, 10, -4 }, { 25684, 10, -4 }, { 45501, 10, -4 }, { 3054, 10, -4 }, { 11322, 10, -4 }, { -11721, 10, -4 }, { -20226, 10, -4 }, { -16955, 10, -4 }, { 34257, 10, -4 }, { 32736, 10, -4 }, { 554, 10, -4 }, { -33966, 10, -4 }, { -30692, 10, -4 }, { -39199, 10, -4 }, { 46518, 10, -4 }, { 507, 10, -3 }, { 11267, 10, -4 }, { 6241, 10, -4 }, { 9907, 10, -4 }, { 8412, 10, -4 }, { -1055, 10, -3 }, { 31141, 10, -4 }, { 28192, 10, -4 }, { 2881, 10, -4 }, { -10313, 10, -4 }, { -40616, 10, -4 }, { -34634, 10, -4 }, { 56022, 10, -4 }, { 3115, 10, -4 }, { 14284, 10, -4 }, { 13437, 10, -4 } }, y { { -3032, 10, -4 }, { -846, 10, -3 }, { 10669, 10, -4 }, { -11647, 10, -4 }, { -13973, 10, -4 }, { -1873, 10, -4 }, { -13023, 10, -4 }, { -3508, 10, -4 }, { -4124, 10, -4 }, { -4424, 10, -4 }, { -4821, 10, -4 }, { -16987, 10, -4 }, { 21482, 10, -4 }, { -5656, 10, -4 }, { -5955, 10, -4 }, { -6571, 10, -4 }, { -6396, 10, -4 }, { 34237, 10, -4 }, { 44063, 10, -4 }, { -1672, 10, -4 }, { -13111, 10, -4 }, { -22889, 10, -4 }, { -3839, 10, -4 }, { 392, 10, -4 }, { -22909, 10, -4 }, { 21387, 10, -4 }, { 2113, 10, -3 }, { -6138, 10, -4 }, { -6625, 10, -4 }, { -2451, 10, -4 }, { 35536, 10, -4 }, { 53113, 10, -4 }, { 43277, 10, -4 } }, z { { -27265, 10, -4 }, { 5899, 10, -4 }, { 4005, 10, -4 }, { 2935, 10, -4 }, { -648, 10, -3 }, { -1685, 10, -4 }, { 5036, 10, -4 }, { -123, 10, -4 }, { -11162, 10, -4 }, { 12774, 10, -4 }, { 10943, 10, -4 }, { -737, 10, -3 }, { -2442, 10, -4 }, { -9303, 10, -4 }, { 14633, 10, -4 }, { 3594, 10, -4 }, { 4918, 10, -4 }, { 3862, 10, -4 }, { -2768, 10, -4 }, { -12149, 10, -4 }, { 15911, 10, -4 }, { 1232, 10, -4 }, { 2153, 10, -3 }, { 19886, 10, -4 }, { -15196, 10, -4 }, { -13158, 10, -4 }, { -1186, 10, -4 }, { -17901, 10, -4 }, { 2474, 10, -3 }, { 8204, 10, -4 }, { 14474, 10, -4 }, { 2391, 10, -4 }, { -13363, 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 "0000913700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 377601, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10756046 70 17988360489805097605", "12119455 92 11239994542685109011", "121448 382 10809642436009575161", "12236239 1 17632577158540848875", "12553582 1 18340193125182801198", "12707595 3 18261386767180064874", "12788726 201 18045495309745692232", "13911987 19 18333450967526657806", "17357779 13 18340471288713164524", "17980427 23 17846511292357946825", "1813 80 18200888304693791996", "18785283 64 18044939223134321721", "200 152 18040715831747839026", "21033648 29 17560505210837944707", "21041028 32 18411139130160857949", "21061003 4 18334295374801874091", "21304303 282 17034679021993741316", "23175994 123 18335424556169141433", "23419403 2 18041544944892668949", "23557571 272 18264776463124058822", "23558518 356 17256507639890183951", "23559900 14 18337106882391126499", "23566358 27 18122625226196005615", "23598291 2 17987790938339132167", "266924 1 17484791963896702991", "314173 85 18412267199009802426", "3286 77 18260551168982602527", "59554788 281 15338852983900538407", "621550 34 18130499752754985402", "621550 5 17822015306777081813", "6992083 37 17775280577728042903", "7364860 26 18266179624243969193", "81228 2 18120373155683472528", "9981440 41 13627803000034164142" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37892, 10, -2 }, { 87, 10, -1 }, { 315, 10, -2 }, { 156, 10, -2 }, { 134, 10, -2 }, { 645, 10, -2 }, { 95, 10, -2 }, { -618, 10, -2 }, { -166, 10, -2 }, { -31, 10, -1 }, { 8, 10, -2 }, { 101, 10, -2 }, { -37, 10, -2 }, { 32, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 777656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2209, 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 { 1, 13, 14, 48, 64, 57, 39, 35, 54, 55, 18, 29, 26, 51, 30, 20, 58, 15, 17, 9, 19, 8, 52, 59, 42, 3, 31, 16, 50, 49, 22, 37, 7, 34, 56, 62, 2, 40, 23, 65, 4, 38, 21, 61, 36, 12, 47, 45, 10, 44, 27, 41, 11, 63, 32, 25, 46, 60, 6, 33, 28, 43, 5, 24, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 -0.15", "11 -0.3", "12 0.04", "13 0.42", "14 -0.15", "15 -0.15", "16 0.18", "17 0.08", "18 -0.29", "19 -0.3", "2 -0.18", "23 0.15", "24 0.15", "25 0.15", "28 0.15", "29 0.15", "3 -0.56", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.05", "5 -0.57", "6 0.42", "7 0.26", "8 -0.14", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 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 19 hydrophobe", "1 3 acceptor", "3 4 5 12 cation", "5 4 5 11 12 17 rings", "6 8 9 10 14 15 16 rings" } } }, count { heavy-atom 19, 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 1 } } }