PC-Compounds ::= { { id { id cid 9587374 }, 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 }, element { cl, cl, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 14, 16, 16, 17, 17, 19, 19, 20 }, aid2 { 13, 15, 16, 20, 7, 18, 18, 12, 26, 27, 12, 9, 10, 11, 12, 21, 22, 13, 23, 14, 24, 15, 15, 25, 17, 18, 19, 28, 20, 29, 30 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 7, ltop -1, lbottom 4, right 12, rtop 9, rbottom 6, parity opposite, type planar } }, 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 }, conformers { { x { { -39308, 10, -4 }, { -56664, 10, -4 }, { 49903, 10, -4 }, { 18173, 10, -4 }, { 22748, 10, -4 }, { 1312, 10, -4 }, { 6084, 10, -4 }, { -25494, 10, -4 }, { -15113, 10, -4 }, { -27513, 10, -4 }, { -32881, 10, -4 }, { -1515, 10, -4 }, { -37128, 10, -4 }, { -42494, 10, -4 }, { -44618, 10, -4 }, { 38743, 10, -4 }, { 42905, 10, -4 }, { 25996, 10, -4 }, { 55941, 10, -4 }, { 60922, 10, -4 }, { -18194, 10, -4 }, { -14243, 10, -4 }, { -21631, 10, -4 }, { -31301, 10, -4 }, { -48239, 10, -4 }, { 10154, 10, -4 }, { -5286, 10, -4 }, { 37224, 10, -4 }, { 61389, 10, -4 }, { 70506, 10, -4 } }, y { { -28238, 10, -4 }, { -1452, 10, -3 }, { -16116, 10, -4 }, { 661, 10, -3 }, { -12218, 10, -4 }, { 25822, 10, -4 }, { 6233, 10, -4 }, { 9029, 10, -4 }, { 17087, 10, -4 }, { -4264, 10, -4 }, { 15024, 10, -4 }, { 16152, 10, -4 }, { -1172, 10, -3 }, { 7567, 10, -4 }, { -5806, 10, -4 }, { -3842, 10, -4 }, { 5015, 10, -4 }, { -3904, 10, -4 }, { 1683, 10, -4 }, { -9595, 10, -4 }, { 27598, 10, -4 }, { 13573, 10, -4 }, { -8815, 10, -4 }, { 25429, 10, -4 }, { 12336, 10, -4 }, { 25829, 10, -4 }, { 33181, 10, -4 }, { 13519, 10, -4 }, { 7273, 10, -4 }, { -14315, 10, -4 } }, z { { 6653, 10, -4 }, { -16955, 10, -4 }, { 2816, 10, -4 }, { 2592, 10, -4 }, { 14982, 10, -4 }, { -3307, 10, -4 }, { 9682, 10, -4 }, { 543, 10, -3 }, { 12794, 10, -4 }, { 8854, 10, -4 }, { -467, 10, -3 }, { 606, 10, -3 }, { 2035, 10, -4 }, { -1149, 10, -3 }, { -8137, 10, -4 }, { -646, 10, -4 }, { -1001, 10, -3 }, { 6563, 10, -4 }, { -14696, 10, -4 }, { -8552, 10, -4 }, { 13416, 10, -4 }, { 23154, 10, -4 }, { 16788, 10, -4 }, { -7362, 10, -4 }, { -19391, 10, -4 }, { -8277, 10, -4 }, { -5591, 10, -4 }, { -13561, 10, -4 }, { -22192, 10, -4 }, { -10195, 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 "00924AAE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 400193, 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 { 25372, 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 10879992484305421631", "10042902 136 17703220844912530959", "10319926 262 12031242761503189269", "11046707 91 18130787836863431913", "11089746 13 16298107601602367692", "12403259 118 10879994679297467187", "12507557 5 12103560870919096627", "12553582 1 18408885131392034905", "12592606 108 18130785716394838711", "12616971 3 18041291954550320392", "12633257 1 13901903448929846445", "12670546 177 18113900446557358340", "12788726 201 18125154940385082745", "12895836 83 15213290938015182167", "13103583 49 14117526436501319658", "13675066 3 8934999274322183960", "13690498 29 18115026437155016311", "14123255 352 11025798716879905410", "14123256 34 18129663123090548519", "14251757 5 18260544477329090797", "14251758 9 9583251526191474136", "14251764 30 16988572281840737790", "14528608 73 17748831821717430340", "14931854 50 18261662715114569159", "14950920 106 13830121832548146519", "14951699 99 8213554681688273574", "15188451 53 15338826608658893589", "15209294 21 8646767781288934744", "15250474 111 18263077722060133546", "15537594 2 18334582321583049987", "15880784 105 16486965237215643355", "17844677 252 16271928186515871504", "17870717 6 18410573977115404655", "18222031 100 18130782373886473368", "193927 3 17988650717455658505", "19784866 240 17846495980909825229", "200 152 18041285374586699480", "20281389 69 11386372560461915374", "20645477 56 12252193960599823889", "20693207 138 18338783607237206745", "20871999 31 18187364328920730905", "21054139 6 18409448060292969514", "21307412 95 18339634659935165671", "21401589 2 7925641020476446295", "22393880 68 18186515522965675328", "23379529 103 18123193660733447731", "23402539 116 18260555481166749436", "23403322 49 18272647948524218593", "23559900 14 18340758334204800001", "238078 22 18410296904032123985", "270888 7 12468901084549253655", "2838139 119 14634865375206513398", "2916195 48 12973892519525358124", "312425 83 17024293137888577919", "329604 57 18410017662702099110", "3459 39 11026070339064625958", "351380 3 18202280316595605743", "3737641 26 15266520421708132060", "4259306 186 18202000989149853430", "59682541 52 16226594196394227138", "7495541 125 17632574930001123808", "7970288 3 17989483047932576143", "8217 86 18117005574832112603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39748, 10, -2 }, { 1486, 10, -2 }, { 233, 10, -2 }, { 142, 10, -2 }, { 1098, 10, -2 }, { 19, 10, -2 }, { 22, 10, -2 }, { 806, 10, -2 }, { 715, 10, -2 }, { -218, 10, -2 }, { -38, 10, -2 }, { -37, 10, -2 }, { 16, 10, -2 }, { -49, 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 { 814512, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2315, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 53, 109, 79, 34, 107, 38, 61, 153, 119, 48, 88, 158, 140, 75, 62, 52, 102, 130, 77, 76, 160, 117, 157, 89, 125, 114, 44, 145, 42, 122, 148, 47, 111, 82, 10, 67, 73, 40, 74, 60, 134, 128, 87, 21, 136, 106, 121, 116, 37, 64, 152, 124, 24, 56, 19, 133, 97, 91, 123, 20, 96, 14, 132, 139, 141, 86, 131, 46, 39, 113, 149, 126, 100, 95, 154, 7, 15, 4, 66, 103, 35, 72, 146, 57, 80, 150, 59, 26, 65, 63, 94, 144, 70, 49, 129, 147, 112, 118, 31, 41, 85, 105, 3, 155, 156, 55, 142, 2, 23, 108, 98, 84, 101, 27, 18, 127, 29, 17, 36, 137, 58, 30, 138, 11, 78, 92, 28, 8, 104, 99, 115, 25, 120, 83, 32, 110, 12, 71, 81, 33, 50, 93, 159, 9, 90, 5, 22, 151, 51, 16, 135, 143, 68, 6, 13, 43, 54, 69 } } } } }, 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 -0.15", "12 0.44", "13 0.18", "14 -0.15", "15 0.18", "16 -0.05", "17 -0.15", "18 0.81", "19 -0.15", "2 -0.18", "20 -0.11", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "28 0.15", "29 0.15", "3 -0.08", "30 0.15", "4 -0.09", "5 -0.57", "6 -0.85", "7 -0.51", "8 -0.14", "9 0.2" } }, { 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 { 5, 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 5 acceptor", "1 6 donor", "3 6 7 12 cation", "5 3 16 17 19 20 rings", "6 8 10 11 13 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }