PC-Compounds ::= { { id { id cid 54751503 }, 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 { s, f, o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28 }, aid2 { 10, 11, 25, 15, 38, 17, 8, 17, 30, 10, 14, 8, 9, 10, 11, 12, 13, 15, 14, 29, 19, 20, 16, 18, 21, 22, 18, 31, 23, 32, 24, 33, 26, 34, 27, 35, 25, 36, 25, 37, 28, 39, 28, 40, 41 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 { { -1176, 10, -4 }, { -31856, 10, -4 }, { -28185, 10, -4 }, { -51439, 10, -4 }, { -2838, 10, -3 }, { 19527, 10, -4 }, { -3216, 10, -4 }, { -16462, 10, -4 }, { 1921, 10, -4 }, { 609, 10, -3 }, { -16867, 10, -4 }, { 15716, 10, -4 }, { -6837, 10, -4 }, { 23805, 10, -4 }, { -28987, 10, -4 }, { 38193, 10, -4 }, { -40686, 10, -4 }, { -40523, 10, -4 }, { -11046, 10, -4 }, { -1108, 10, -3 }, { 44546, 10, -4 }, { 45721, 10, -4 }, { -19495, 10, -4 }, { -19531, 10, -4 }, { -23738, 10, -4 }, { 58427, 10, -4 }, { 59602, 10, -4 }, { 65954, 10, -4 }, { 19971, 10, -4 }, { -28124, 10, -4 }, { -50141, 10, -4 }, { -7838, 10, -4 }, { -7899, 10, -4 }, { 38873, 10, -4 }, { 40948, 10, -4 }, { -22778, 10, -4 }, { -2284, 10, -3 }, { -3725, 10, -3 }, { 63376, 10, -4 }, { 65465, 10, -4 }, { 76762, 10, -4 } }, y { { 32409, 10, -4 }, { -50828, 10, -4 }, { 468, 10, -2 }, { 5228, 10, -4 }, { 4792, 10, -4 }, { 15692, 10, -4 }, { 6619, 10, -4 }, { 11938, 10, -4 }, { -6515, 10, -4 }, { 16967, 10, -4 }, { 25733, 10, -4 }, { -8326, 10, -4 }, { -17986, 10, -4 }, { 2892, 10, -4 }, { 33091, 10, -4 }, { 1471, 10, -4 }, { 11195, 10, -4 }, { 26214, 10, -4 }, { -23304, 10, -4 }, { -23763, 10, -4 }, { -5427, 10, -4 }, { 6995, 10, -4 }, { -34399, 10, -4 }, { -34858, 10, -4 }, { -40176, 10, -4 }, { -68, 10, -2 }, { 5621, 10, -4 }, { -1277, 10, -4 }, { -18329, 10, -4 }, { -5322, 10, -4 }, { 31229, 10, -4 }, { -18918, 10, -4 }, { -19738, 10, -4 }, { -976, 10, -3 }, { 12373, 10, -4 }, { -3854, 10, -3 }, { -39356, 10, -4 }, { 50334, 10, -4 }, { -12159, 10, -4 }, { 9914, 10, -4 }, { -2345, 10, -4 } }, z { { 618, 10, -4 }, { -972, 10, -4 }, { 806, 10, -4 }, { 19, 10, -4 }, { 6, 10, -3 }, { 336, 10, -4 }, { 145, 10, -4 }, { 215, 10, -4 }, { -89, 10, -4 }, { 345, 10, -4 }, { 46, 10, -3 }, { -112, 10, -4 }, { -314, 10, -4 }, { 1, 10, -2 }, { 562, 10, -4 }, { 63, 10, -4 }, { 147, 10, -4 }, { 413, 10, -4 }, { -12503, 10, -4 }, { 11653, 10, -4 }, { 10389, 10, -4 }, { -10298, 10, -4 }, { -12726, 10, -4 }, { 11431, 10, -4 }, { -759, 10, -4 }, { 10354, 10, -4 }, { -10335, 10, -4 }, { -7, 10, -4 }, { -355, 10, -4 }, { -119, 10, -4 }, { 479, 10, -4 }, { -21923, 10, -4 }, { 21241, 10, -4 }, { 18594, 10, -4 }, { -18457, 10, -4 }, { -22214, 10, -4 }, { 20744, 10, -4 }, { 848, 10, -4 }, { 184, 10, -2 }, { -18407, 10, -4 }, { -35, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0343710F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 83647, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45819, 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 { "10050765 1 18338797948723851752", "10119406 146 18268154163188069326", "10319926 262 18270658937022972946", "10411042 1 18050851314400227822", "1100329 8 18337670918528213505", "11578080 2 17344338106159151929", "11991303 11 18259985946464033071", "12107183 9 18045492024992600770", "12236239 1 17968098565243875888", "12293681 160 17701814380615415792", "12293681 25 17845117128361084822", "12788726 201 18335133228332343082", "13052359 8 18410853248225318207", "13140716 1 18267298910106670504", "13540713 5 18113900490419660724", "13690498 29 18198075866220412814", "13757389 114 18336844000101415836", "138480 1 16825589186173978787", "14674994 50 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18335997406613394561", "3610482 184 18041860492535645614", "38695281 34 18193272983964808809", "44062 13 18412831291968129134", "4409770 3 18409166623696372079", "484989 97 18191015915276408095", "5171179 24 17842549923365986352", "5309563 4 17905330985103738346", "5486654 2 18411420570703834389", "59025328 239 16837657932364256895", "59755656 520 18338510820984078380", "6058803 2 18187085062348481524", "6669772 16 18128256675323826102", "6700243 42 17768852906204313942", "70251023 43 17905886238116841843", "77188 2 17906453581984564103", "9658208 31 18271235033228137312", "9896288 288 18199756847759145105", "9981440 41 18192154785203522817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5511, 10, -1 }, { 1106, 10, -2 }, { 563, 10, -2 }, { 98, 10, -2 }, { 1865, 10, -2 }, { 317, 10, -2 }, { 4, 10, -2 }, { -229, 10, -2 }, { 4, 10, -2 }, { -1037, 10, -2 }, { 6, 10, -2 }, { 49, 10, -2 }, { 63, 10, -2 }, { -69, 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 { 1246446, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2929, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 0.3", "11 -0.01", "12 -0.15", "14 0.31", "15 0.12", "17 0.62", "18 -0.14", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.15", "3 -0.53", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.49", "6 -0.57", "8 0.06" } }, { 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 { 2, 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 { "9", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 1 7 8 10 11 rings", "6 13 19 20 23 24 25 rings", "6 16 21 22 26 27 28 rings", "6 5 8 11 15 17 18 rings", "6 6 7 9 10 12 14 rings" } } }, count { heavy-atom 28, 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 9 } } }