PC-Compounds ::= { { id { id cid 57233832 }, 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, 37, 38, 39, 40, 41 }, element { cl, cl, f, f, f, o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 21, 21, 21, 22, 23, 24, 25, 25, 25, 26 }, aid2 { 18, 23, 22, 26, 26, 17, 20, 19, 26, 20, 10, 19, 25, 15, 12, 13, 27, 28, 20, 29, 30, 21, 31, 32, 15, 16, 22, 18, 17, 33, 23, 19, 34, 35, 36, 24, 24, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, 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, 37, 38, 39, 40, 41 }, conformers { { x { { -1429, 10, -3 }, { 34754, 10, -4 }, { -15191, 10, -4 }, { -51376, 10, -4 }, { -39852, 10, -4 }, { 28637, 10, -4 }, { -45743, 10, -4 }, { 31109, 10, -4 }, { -39284, 10, -4 }, { -2882, 10, -3 }, { 53627, 10, -4 }, { 46264, 10, -4 }, { 65613, 10, -4 }, { -6131, 10, -4 }, { -19155, 10, -4 }, { 4998, 10, -4 }, { 17667, 10, -4 }, { -23414, 10, -4 }, { -36567, 10, -4 }, { 34595, 10, -4 }, { 73192, 10, -4 }, { -459, 10, -3 }, { 19208, 10, -4 }, { 8079, 10, -4 }, { -51863, 10, -4 }, { -4147, 10, -3 }, { 46737, 10, -4 }, { 57016, 10, -4 }, { 42427, 10, -4 }, { 53139, 10, -4 }, { 72431, 10, -4 }, { 6223, 10, -3 }, { 3937, 10, -4 }, { 77005, 10, -4 }, { 81714, 10, -4 }, { 66742, 10, -4 }, { 9113, 10, -4 }, { -50878, 10, -4 }, { -54022, 10, -4 }, { -59863, 10, -4 }, { -32406, 10, -4 } }, y { { -15898, 10, -4 }, { 32692, 10, -4 }, { 32481, 10, -4 }, { -36308, 10, -4 }, { -31829, 10, -4 }, { 6678, 10, -4 }, { -14668, 10, -4 }, { -4512, 10, -4 }, { 6459, 10, -4 }, { 14869, 10, -4 }, { -18647, 10, -4 }, { -8798, 10, -4 }, { -24879, 10, -4 }, { 14067, 10, -4 }, { 8177, 10, -4 }, { 7644, 10, -4 }, { 1333, 10, -3 }, { -4406, 10, -4 }, { -5229, 10, -4 }, { -2256, 10, -4 }, { -34397, 10, -4 }, { 26175, 10, -4 }, { 25437, 10, -4 }, { 31859, 10, -4 }, { 10357, 10, -4 }, { -28399, 10, -4 }, { -26536, 10, -4 }, { -13477, 10, -4 }, { -14038, 10, -4 }, { -899, 10, -4 }, { -17001, 10, -4 }, { -3032, 10, -3 }, { -1756, 10, -4 }, { -29172, 10, -4 }, { -38752, 10, -4 }, { -42578, 10, -4 }, { 41298, 10, -4 }, { 9553, 10, -4 }, { 20677, 10, -4 }, { 3829, 10, -4 }, { -3045, 10, -3 } }, z { { -11175, 10, -4 }, { -3875, 10, -4 }, { -11458, 10, -4 }, { 3832, 10, -4 }, { -14059, 10, -4 }, { 10195, 10, -4 }, { -383, 10, -4 }, { -10196, 10, -4 }, { 7647, 10, -4 }, { 8292, 10, -4 }, { -682, 10, -4 }, { 8379, 10, -4 }, { 6456, 10, -4 }, { 563, 10, -4 }, { 1951, 10, -4 }, { 5991, 10, -4 }, { 467, 10, -3 }, { -2708, 10, -4 }, { 1161, 10, -4 }, { 1314, 10, -4 }, { -2659, 10, -4 }, { -6192, 10, -4 }, { -2085, 10, -4 }, { -7515, 10, -4 }, { 1358, 10, -3 }, { -1043, 10, -4 }, { -395, 10, -3 }, { -9749, 10, -4 }, { 17203, 10, -4 }, { 11607, 10, -4 }, { 9867, 10, -4 }, { 1535, 10, -3 }, { 11367, 10, -4 }, { -11491, 10, -4 }, { 2652, 10, -4 }, { -6021, 10, -4 }, { -12805, 10, -4 }, { 24434, 10, -4 }, { 1069, 10, -3 }, { 1002, 10, -3 }, { 4744, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036951A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 498236, 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 { 30447, 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 { "10042902 136 18409729552211912658", "10622 236 18056464274279239303", "11524674 6 17202473412522685918", "117089 54 18337117872543485298", "11756154 67 18409733928309100094", "11963148 33 17621034700179481079", "12107183 9 18341058406690297049", "12422481 6 17775001280574584326", "12553582 1 18187354394555841648", "13009979 54 18343589568103510721", "13140716 1 18342177786588766545", "13533116 47 18195244649322196899", "13540713 4 18261376824806489740", "13690498 29 17968661493474365884", "14117953 113 18339921490086468399", "14420673 8 18342461383126658954", "16110190 28 18343300349722621522", "16120349 21 18269843029531168403", "17492 89 18266459991530619595", "17780758 139 17917706843134860970", "1813 80 17895191129789364556", "19141452 34 18341896255898845889", "21033648 29 14189585099981057713", "21307412 95 18266448828572721943", "22950370 63 18409171008805129800", "23559900 14 18340758316919247361", "335352 9 18263924341644635565", "4409770 3 18045494210318733493", "463206 1 18261396624436451954", "484985 159 18191860128676586301", "5104073 3 18131358548102137713", "559249 180 18341330012074559259", "56633871 153 18340491071295665251", "6058803 2 18197230345979434241", "6700243 42 17768839497949645924", "7970288 3 18408600349391427706", "9709674 26 18118124894948758353" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48942, 10, -2 }, { 1416, 10, -2 }, { 481, 10, -2 }, { 105, 10, -2 }, { 1536, 10, -2 }, { 74, 10, -2 }, { 4, 10, -2 }, { 1825, 10, -2 }, { -249, 10, -2 }, { 81, 10, -2 }, { 138, 10, -2 }, { -43, 10, -2 }, { -1, 10, -2 }, { -109, 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 { 1015401, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2819, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 7, 122, 66, 97, 70, 37, 82, 87, 96, 30, 134, 133, 12, 128, 112, 51, 131, 125, 105, 75, 81, 107, 38, 90, 109, 31, 11, 39, 99, 54, 91, 34, 115, 67, 53, 76, 42, 92, 48, 104, 116, 58, 84, 130, 50, 126, 101, 24, 121, 132, 74, 100, 13, 43, 80, 88, 5, 118, 93, 29, 63, 94, 89, 32, 4, 106, 21, 71, 25, 86, 110, 124, 111, 3, 77, 73, 52, 103, 55, 72, 44, 10, 19, 119, 14, 114, 113, 83, 17, 69, 123, 23, 2, 20, 46, 120, 79, 85, 41, 6, 47, 27, 59, 78, 60, 129, 57, 9, 40, 102, 35, 22, 98, 108, 64, 117, 16, 61, 8, 33, 68, 26, 62, 95, 28, 127, 45, 18, 15, 49, 65, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.12", "10 -0.71", "12 0.06", "14 0.05", "15 0.23", "16 -0.15", "17 0.08", "18 0.12", "19 -0.09", "2 -0.18", "20 0.66", "22 0.19", "23 0.18", "24 -0.15", "25 0.26", "26 0.96", "3 -0.19", "33 0.15", "37 0.15", "4 -0.34", "5 -0.34", "6 -0.23", "7 -0.34", "8 -0.57", "9 0.31" } }, { 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 { 8, 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 { "6", "1 10 acceptor", "1 21 hydrophobe", "1 7 acceptor", "1 8 acceptor", "5 9 10 15 18 19 rings", "6 14 16 17 22 23 24 rings" } } }, count { heavy-atom 26, 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 } } }