PC-Compounds ::= { { id { id cid 5024764 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { o, o, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 10, 52, 13, 53, 6, 13, 14, 15, 7, 16, 17, 18, 8, 19, 20, 21, 9, 22, 23, 10, 11, 10, 12, 11, 12, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -30046, 10, -4 }, { 38847, 10, -4 }, { 33745, 10, -4 }, { -12717, 10, -4 }, { -22051, 10, -4 }, { 23598, 10, -4 }, { -8215, 10, -4 }, { -12703, 10, -4 }, { 9237, 10, -4 }, { -17088, 10, -4 }, { 5042, 10, -4 }, { 554, 10, -4 }, { 34711, 10, -4 }, { 47593, 10, -4 }, { 30109, 10, -4 }, { -1036, 10, -4 }, { -17944, 10, -4 }, { -24302, 10, -4 }, { -14835, 10, -4 }, { -34081, 10, -4 }, { -28418, 10, -4 }, { 23773, 10, -4 }, { 27007, 10, -4 }, { 12277, 10, -4 }, { 4611, 10, -4 }, { 25216, 10, -4 }, { 42126, 10, -4 }, { 55311, 10, -4 }, { 50662, 10, -4 }, { 47492, 10, -4 }, { 28919, 10, -4 }, { 208, 10, -2 }, { 37939, 10, -4 }, { -4456, 10, -4 }, { 7284, 10, -4 }, { 2663, 10, -4 }, { -10527, 10, -4 }, { -19827, 10, -4 }, { -27303, 10, -4 }, { -2658, 10, -3 }, { -21499, 10, -4 }, { -33583, 10, -4 }, { -6686, 10, -4 }, { -11042, 10, -4 }, { -21847, 10, -4 }, { -41245, 10, -4 }, { -39939, 10, -4 }, { -30413, 10, -4 }, { -35141, 10, -4 }, { -20463, 10, -4 }, { -34206, 10, -4 }, { -3536, 10, -3 }, { 32192, 10, -4 } }, y { { -455, 10, -3 }, { -16333, 10, -4 }, { 7545, 10, -4 }, { -26799, 10, -4 }, { 22551, 10, -4 }, { 5734, 10, -4 }, { -12665, 10, -4 }, { 11072, 10, -4 }, { 2976, 10, -4 }, { -2066, 10, -4 }, { -10126, 10, -4 }, { 13612, 10, -4 }, { -4969, 10, -4 }, { 10229, 10, -4 }, { 19662, 10, -4 }, { -36795, 10, -4 }, { -29331, 10, -4 }, { -31337, 10, -4 }, { 36169, 10, -4 }, { 21788, 10, -4 }, { 23632, 10, -4 }, { 14764, 10, -4 }, { -2215, 10, -4 }, { -1792, 10, -3 }, { 23543, 10, -4 }, { -7274, 10, -4 }, { -343, 10, -3 }, { 1134, 10, -3 }, { 2071, 10, -4 }, { 19444, 10, -4 }, { 28725, 10, -4 }, { 18012, 10, -4 }, { 21643, 10, -4 }, { -47123, 10, -4 }, { -35389, 10, -4 }, { -36275, 10, -4 }, { -26126, 10, -4 }, { -40007, 10, -4 }, { -24131, 10, -4 }, { -41982, 10, -4 }, { -29744, 10, -4 }, { -25823, 10, -4 }, { 37864, 10, -4 }, { 37118, 10, -4 }, { 44507, 10, -4 }, { 13711, 10, -4 }, { 31059, 10, -4 }, { 2088, 10, -3 }, { 15639, 10, -4 }, { 24052, 10, -4 }, { 32911, 10, -4 }, { 3177, 10, -4 }, { -18281, 10, -4 } }, z { { -3737, 10, -4 }, { -2702, 10, -4 }, { -1169, 10, -4 }, { -131, 10, -4 }, { -607, 10, -4 }, { 10517, 10, -4 }, { 1591, 10, -4 }, { 1361, 10, -4 }, { 6701, 10, -4 }, { -283, 10, -4 }, { 5108, 10, -4 }, { 4878, 10, -4 }, { -10174, 10, -4 }, { 515, 10, -3 }, { -9944, 10, -4 }, { 2483, 10, -4 }, { -14604, 10, -4 }, { 9348, 10, -4 }, { 1778, 10, -4 }, { 9287, 10, -4 }, { -14851, 10, -4 }, { 16797, 10, -4 }, { 17294, 10, -4 }, { 6958, 10, -4 }, { 6333, 10, -4 }, { -1511, 10, -3 }, { -18095, 10, -4 }, { -2551, 10, -4 }, { 11788, 10, -4 }, { 11084, 10, -4 }, { -3903, 10, -4 }, { -1547, 10, -3 }, { -17356, 10, -4 }, { 1007, 10, -4 }, { -4524, 10, -4 }, { 12794, 10, -4 }, { -22018, 10, -4 }, { -16262, 10, -4 }, { -16822, 10, -4 }, { 8055, 10, -4 }, { 19826, 10, -4 }, { 7589, 10, -4 }, { -5362, 10, -4 }, { 12024, 10, -4 }, { 424, 10, -4 }, { 7787, 10, -4 }, { 8837, 10, -4 }, { 19591, 10, -4 }, { -17943, 10, -4 }, { -22399, 10, -4 }, { -15774, 10, -4 }, { -5616, 10, -4 }, { 4057, 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 "004CABFC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 947658, 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 { 35522, 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 { "10319926 262 18198037332190974208", "10616163 171 18340209708304491894", "11322862 65 18412553089012472207", "11370993 70 18339355254583285556", "11578080 2 17130417102379026586", "116883 192 18197498634736035542", "12054548 360 17834679679142386780", "12160290 23 18339343254323328299", "12173636 292 18339360755920057148", "12500047 106 18412259519983018152", "12553582 1 17834962245088523130", "12592029 89 18050016492963527627", "12730499 353 18048600318378475081", "12788726 201 18265601246815428595", "13140716 1 18050283966557862873", "13583140 156 16877657929165054329", "13681431 1 17330262287429021307", "138480 1 16969422907615223363", "14022347 108 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name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 857942, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2486, 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 "2010.05.05" }, value ivec { 1, 3, 5, 2, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.53", "10 0.08", "11 -0.15", "12 -0.15", "13 0.28", "2 -0.68", "24 0.15", "25 0.15", "4 0.14", "5 0.14", "52 0.45", "53 0.4", "6 0.14", "7 -0.14", "8 -0.14", "9 -0.14" } }, { 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 { "7", "1 1 donor", "1 2 acceptor", "1 2 donor", "3 3 14 15 hydrophobe", "4 4 16 17 18 hydrophobe", "4 5 19 20 21 hydrophobe", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 21, 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 2 } } }