PC-Compounds ::= { { id { id cid 26035 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 10, 11, 22, 6, 7, 8, 5, 13, 14, 6, 9, 24, 25, 26, 10, 12, 11, 15, 27, 28, 29, 17, 18, 16, 30, 31, 32, 33, 34, 35, 36, 20, 37, 19, 22, 19, 38, 21, 39, 40, 21, 41, 42, 23, 43, 44, 45 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 9, below 24, parity any, type tetrahedral } }, 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 }, conformers { { x { { 1209, 10, -4 }, { -5604, 10, -3 }, { 4471, 10, -4 }, { 19456, 10, -4 }, { 17128, 10, -4 }, { 681, 10, -3 }, { -8874, 10, -4 }, { 15628, 10, -4 }, { 12973, 10, -4 }, { -11651, 10, -4 }, { 15276, 10, -4 }, { -19947, 10, -4 }, { 30105, 10, -4 }, { 22898, 10, -4 }, { 27397, 10, -4 }, { -33104, 10, -4 }, { -24909, 10, -4 }, { 2634, 10, -3 }, { -35585, 10, -4 }, { 38347, 10, -4 }, { 3783, 10, -3 }, { -44202, 10, -4 }, { -41556, 10, -4 }, { 26643, 10, -4 }, { -2064, 10, -4 }, { 9356, 10, -4 }, { 4512, 10, -4 }, { 2115, 10, -3 }, { 9881, 10, -4 }, { -18418, 10, -4 }, { 39371, 10, -4 }, { 27027, 10, -4 }, { 32437, 10, -4 }, { 26493, 10, -4 }, { 14153, 10, -4 }, { 30799, 10, -4 }, { 28283, 10, -4 }, { -27055, 10, -4 }, { 26117, 10, -4 }, { -45701, 10, -4 }, { 47209, 10, -4 }, { 46306, 10, -4 }, { -35676, 10, -4 }, { -36574, 10, -4 }, { -51119, 10, -4 } }, y { { 28741, 10, -4 }, { -4306, 10, -4 }, { 565, 10, -4 }, { -33388, 10, -4 }, { -19414, 10, -4 }, { -13808, 10, -4 }, { 4756, 10, -4 }, { 9222, 10, -4 }, { -17824, 10, -4 }, { 17424, 10, -4 }, { 22332, 10, -4 }, { -3324, 10, -4 }, { -38851, 10, -4 }, { -35305, 10, -4 }, { 5302, 10, -4 }, { 856, 10, -4 }, { 2156, 10, -3 }, { 30904, 10, -4 }, { 13298, 10, -4 }, { 13877, 10, -4 }, { 26681, 10, -4 }, { -7801, 10, -4 }, { -21497, 10, -4 }, { -14104, 10, -4 }, { -19976, 10, -4 }, { -15139, 10, -4 }, { -24327, 10, -4 }, { -19927, 10, -4 }, { -7537, 10, -4 }, { -12735, 10, -4 }, { -3303, 10, -3 }, { -39589, 10, -4 }, { -49156, 10, -4 }, { -45538, 10, -4 }, { -34494, 10, -4 }, { -28523, 10, -4 }, { -4378, 10, -4 }, { 31295, 10, -4 }, { 40993, 10, -4 }, { 16819, 10, -4 }, { 10538, 10, -4 }, { 33384, 10, -4 }, { -27675, 10, -4 }, { -20404, 10, -4 }, { -26554, 10, -4 } }, z { { 10584, 10, -4 }, { -2925, 10, -4 }, { -214, 10, -3 }, { 2893, 10, -4 }, { 5823, 10, -4 }, { -4048, 10, -4 }, { 183, 10, -4 }, { -3424, 10, -4 }, { 20429, 10, -4 }, { 5691, 10, -4 }, { 1725, 10, -4 }, { -3209, 10, -4 }, { 11395, 10, -4 }, { -11248, 10, -4 }, { -10173, 10, -4 }, { -1031, 10, -4 }, { 7907, 10, -4 }, { 355, 10, -4 }, { 4562, 10, -4 }, { -11548, 10, -4 }, { -625, 10, -3 }, { -4698, 10, -4 }, { -10854, 10, -4 }, { 491, 10, -3 }, { -2411, 10, -4 }, { -14605, 10, -4 }, { 22938, 10, -4 }, { 27396, 10, -4 }, { 2257, 10, -3 }, { -834, 10, -3 }, { 10754, 10, -4 }, { 21869, 10, -4 }, { 845, 10, -3 }, { -12928, 10, -4 }, { -17776, 10, -4 }, { -14651, 10, -4 }, { -15012, 10, -4 }, { 12269, 10, -4 }, { 4426, 10, -4 }, { 6384, 10, -4 }, { -16865, 10, -4 }, { -7294, 10, -4 }, { -4016, 10, -4 }, { -20522, 10, -4 }, { -12539, 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 "000065B300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 89535, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30477, 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 { "10074138 170 16830898186632815872", "10090160 65 18263923422352439445", "1100329 8 17978233760064410233", "11069576 57 18269253773278138807", "11578080 2 17677326083199928397", "12293681 4 16755484939020526422", "12553582 1 17761219816715805606", "12730499 353 18263088859004731531", "12788726 201 17775292630224206641", "13004483 165 17107054310092573274", "13009979 54 17843971329617428354", "13083527 12 18115285805485999256", "13140716 1 18053373594311170953", "13149001 5 17175711196228282788", "133893 2 17967821496433696760", "13540713 5 18271248210330336361", "14787075 74 18055075629621163981", "14844126 61 16891166284543025890", "14955137 171 18338785759353198770", "17134984 74 17765404911213845583", "17492 89 18338797815247601683", "1813 80 17899689068807854226", "19591789 44 17836084846528976215", "20028762 73 18272652376873099006", "20567600 347 18263081170654426122", "20600515 1 17623286074653155568", "20905425 154 18271250404547012676", "21421861 104 18410581647795256713", "21452121 199 18267855099565244738", "21524375 3 18263363749617242348", "22112679 90 17545619859170137576", "22393880 68 18413108372650178733", "23366157 5 18260836955557871772", "23559900 14 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10, -2 }, { 55, 10, -2 }, { -2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 972831, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2618, 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 { 3, 8, 7, 5, 4, 6, 2, 9, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.2", "10 0.1", "11 0.1", "12 -0.15", "13 0.27", "14 0.27", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.42", "23 0.06", "3 -0.57", "30 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "5 0.27", "6 0.37", "7 0.1", "8 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 { 44, 10, -1 } }, { 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 2 acceptor", "1 3 cation", "1 4 cation", "6 1 3 7 8 10 11 rings", "6 7 10 12 16 17 19 rings", "6 8 11 15 18 20 21 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }