PC-Compounds ::= { { id { id cid 62519 }, 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 }, element { cl, cl, s, s, s, p, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 11, 13, 6, 10, 9, 10, 6, 7, 8, 16, 17, 11, 12, 18, 19, 14, 13, 20, 15, 15, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, 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 }, conformers { { x { { 19006, 10, -4 }, { 44992, 10, -4 }, { -23196, 10, -4 }, { 6682, 10, -4 }, { -56372, 10, -4 }, { -37388, 10, -4 }, { -34733, 10, -4 }, { -32184, 10, -4 }, { 20725, 10, -4 }, { -7007, 10, -4 }, { 25819, 10, -4 }, { 26676, 10, -4 }, { 37668, 10, -4 }, { 36811, 10, -4 }, { 42736, 10, -4 }, { -37781, 10, -4 }, { -32455, 10, -4 }, { -5982, 10, -4 }, { -655, 10, -3 }, { 22792, 10, -4 }, { 40895, 10, -4 }, { 51296, 10, -4 }, { -48458, 10, -4 }, { -32153, 10, -4 }, { -34999, 10, -4 }, { -25433, 10, -4 }, { -42491, 10, -4 }, { -29518, 10, -4 } }, y { { -29177, 10, -4 }, { 26835, 10, -4 }, { -1013, 10, -4 }, { -2716, 10, -4 }, { -1803, 10, -4 }, { 1074, 10, -4 }, { 15658, 10, -4 }, { -827, 10, -3 }, { -211, 10, -3 }, { 54, 10, -4 }, { -1342, 10, -3 }, { 1034, 10, -3 }, { 1148, 10, -3 }, { -1228, 10, -3 }, { 171, 10, -4 }, { 2758, 10, -3 }, { -22403, 10, -4 }, { 9951, 10, -4 }, { -7465, 10, -4 }, { 19226, 10, -4 }, { -20986, 10, -4 }, { 909, 10, -4 }, { 29737, 10, -4 }, { 35802, 10, -4 }, { 26744, 10, -4 }, { -26583, 10, -4 }, { -26073, 10, -4 }, { -25637, 10, -4 } }, z { { 3164, 10, -4 }, { -5804, 10, -4 }, { 14906, 10, -4 }, { 18507, 10, -4 }, { 3242, 10, -4 }, { -794, 10, -4 }, { -7699, 10, -4 }, { -13163, 10, -4 }, { 7448, 10, -4 }, { 6848, 10, -4 }, { 1028, 10, -4 }, { 5315, 10, -4 }, { -3196, 10, -4 }, { -7484, 10, -4 }, { -9595, 10, -4 }, { -652, 10, -4 }, { -12071, 10, -4 }, { 2307, 10, -4 }, { -1076, 10, -4 }, { 10261, 10, -4 }, { -12556, 10, -4 }, { -16253, 10, -4 }, { -1513, 10, -4 }, { -5143, 10, -4 }, { 988, 10, -3 }, { -19326, 10, -4 }, { -14359, 10, -4 }, { -2057, 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 "0000F43700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 265551, 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 { 5074, 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 { "10759866 29 18272368685050035934", "11543360 7 18341612654622848464", "12363563 72 15123498190733795665", "12553582 1 16917346992103221451", "12670546 177 18273217538075060484", "12707595 3 16128367194638086131", "12730499 353 18260559934478279650", "12788726 201 17131563743205226385", "14251757 5 18202283628337124619", "16752209 62 16414914132910184139", "18186145 218 17704064101590381171", "18915474 69 17775289373995274542", "20645477 70 18200603501233821894", "20693207 138 17417518224750179169", "20871999 31 18201154476865888259", "21709351 56 18410296887337291454", "21864079 5 17459463356331251857", "22393880 68 18343585135881695334", "23402655 69 18411986823666142544", "2838139 119 18189057667644902684", "3060560 45 18410018736802651686", "312425 83 18411983520498799140", "5281201 14 18336271136872273068", "58051976 100 18131068277333123363", "59027123 10 18411699863599294556", "633830 44 17967534540857053634" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35725, 10, -2 }, { 1173, 10, -2 }, { 281, 10, -2 }, { 139, 10, -2 }, { 622, 10, -2 }, { 35, 10, -2 }, { -3, 10, -1 }, { 394, 10, -2 }, { 338, 10, -2 }, { -94, 10, -2 }, { 71, 10, -2 }, { 39, 10, -2 }, { -3, 10, -1 }, { -71, 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 { 640116, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2348, 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, 3, 80, 33, 4, 25, 13, 77, 55, 9, 75, 40, 27, 31, 57, 44, 23, 86, 69, 58, 59, 8, 5, 56, 61, 42, 22, 48, 28, 35, 53, 74, 37, 29, 16, 84, 83, 39, 66, 11, 49, 70, 64, 50, 54, 6, 68, 19, 20, 12, 81, 76, 7, 47, 73, 43, 18, 36, 82, 2, 17, 32, 46, 52, 79, 10, 63, 21, 62, 51, 85, 15, 45, 34, 30, 60, 78, 38, 72, 67, 41, 71, 24, 26, 65, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "10 0.46", "11 0.18", "12 -0.15", "13 0.18", "14 -0.15", "15 -0.15", "16 0.28", "17 0.28", "2 -0.18", "20 0.15", "21 0.15", "22 0.15", "3 -0.48", "4 -0.33", "5 -0.68", "6 1.47", "7 -0.55", "8 -0.55", "9 0.1" } }, { 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 { "1", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 17, 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 1 } } }