PC-Compounds ::= { { id { id cid 49795630 }, 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 }, element { s, s, o, o, o, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 9, 11, 15, 24, 13, 23, 27, 25, 28, 12, 13, 18, 10, 12, 12, 17, 30, 10, 13, 14, 14, 15, 29, 16, 20, 22, 19, 21, 31, 32, 33, 23, 34, 24, 35, 26, 36, 37, 38, 39, 25, 40, 26, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -35091, 10, -4 }, { -53137, 10, -4 }, { -18279, 10, -4 }, { 35292, 10, -4 }, { 57681, 10, -4 }, { 1526, 10, -4 }, { 1829, 10, -4 }, { 21575, 10, -4 }, { -18579, 10, -4 }, { -1188, 10, -3 }, { -33266, 10, -4 }, { 8045, 10, -4 }, { -12299, 10, -4 }, { -20229, 10, -4 }, { -44427, 10, -4 }, { -49648, 10, -4 }, { 30613, 10, -4 }, { 9503, 10, -4 }, { 28452, 10, -4 }, { -60947, 10, -4 }, { 41843, 10, -4 }, { -44299, 10, -4 }, { 37521, 10, -4 }, { -63931, 10, -4 }, { 48752, 10, -4 }, { 50912, 10, -4 }, { 23577, 10, -4 }, { 68891, 10, -4 }, { -1691, 10, -3 }, { 25812, 10, -4 }, { 18108, 10, -4 }, { 3678, 10, -4 }, { 13065, 10, -4 }, { 19835, 10, -4 }, { -66641, 10, -4 }, { 43622, 10, -4 }, { -34784, 10, -4 }, { -42705, 10, -4 }, { -51223, 10, -4 }, { -71934, 10, -4 }, { 59401, 10, -4 }, { 14448, 10, -4 }, { 23976, 10, -4 }, { 23343, 10, -4 }, { 75262, 10, -4 }, { 65803, 10, -4 }, { 7493, 10, -3 } }, y { { -14613, 10, -4 }, { 13335, 10, -4 }, { -40455, 10, -4 }, { 21939, 10, -4 }, { 23525, 10, -4 }, { -29712, 10, -4 }, { -6185, 10, -4 }, { -18071, 10, -4 }, { -17557, 10, -4 }, { -6341, 10, -4 }, { 1933, 10, -4 }, { -17692, 10, -4 }, { -30339, 10, -4 }, { 5043, 10, -4 }, { 10695, 10, -4 }, { 17863, 10, -4 }, { -7626, 10, -4 }, { -41901, 10, -4 }, { 2059, 10, -4 }, { 25627, 10, -4 }, { -6831, 10, -4 }, { 17698, 10, -4 }, { 12539, 10, -4 }, { 24096, 10, -4 }, { 13335, 10, -4 }, { 365, 10, -3 }, { 20386, 10, -4 }, { 236, 10, -2 }, { 14917, 10, -4 }, { -26841, 10, -4 }, { -39955, 10, -4 }, { -5012, 10, -3 }, { -44837, 10, -4 }, { 88, 10, -3 }, { 32037, 10, -4 }, { -14319, 10, -4 }, { 23089, 10, -4 }, { 7444, 10, -4 }, { 22494, 10, -4 }, { 28782, 10, -4 }, { 3628, 10, -4 }, { 21048, 10, -4 }, { 11245, 10, -4 }, { 28786, 10, -4 }, { 14817, 10, -4 }, { 24787, 10, -4 }, { 32373, 10, -4 } }, z { { 4537, 10, -4 }, { 14855, 10, -4 }, { 7351, 10, -4 }, { 16657, 10, -4 }, { 246, 10, -4 }, { 859, 10, -4 }, { -4779, 10, -4 }, { -5885, 10, -4 }, { 1971, 10, -4 }, { -2023, 10, -4 }, { 233, 10, -4 }, { -3286, 10, -4 }, { 3761, 10, -4 }, { -3082, 10, -4 }, { 35, 10, -3 }, { -10192, 10, -4 }, { -4318, 10, -4 }, { 2156, 10, -4 }, { 5484, 10, -4 }, { -6309, 10, -4 }, { -12554, 10, -4 }, { -24037, 10, -4 }, { 7052, 10, -4 }, { 7051, 10, -4 }, { -1184, 10, -4 }, { -10988, 10, -4 }, { 24645, 10, -4 }, { -8573, 10, -4 }, { -6055, 10, -4 }, { -8732, 10, -4 }, { 863, 10, -3 }, { 6391, 10, -4 }, { -7767, 10, -4 }, { 11949, 10, -4 }, { -1292, 10, -3 }, { -20233, 10, -4 }, { -24553, 10, -4 }, { -27533, 10, -4 }, { -31038, 10, -4 }, { 12603, 10, -4 }, { -17738, 10, -4 }, { 18626, 10, -4 }, { 30667, 10, -4 }, { 31668, 10, -4 }, { -7078, 10, -4 }, { -19015, 10, -4 }, { -6031, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D22E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 971346, 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 { 40683, 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 18040161712473901721", "10074138 170 17531259408678478123", "10165383 225 18335148540196260118", "10411042 1 17544200840557587203", "11595378 159 16443339824139922309", "12107183 9 18189039946672818410", "12390115 104 18340216249465752667", "12403259 415 18410303505460174223", "12422481 6 17095523946548157607", "12596602 18 15719683082228716973", "12717326 135 18198037349112769944", "12769317 202 18341888537446631603", "13540713 4 18266763361966385886", "13726171 33 18264776648098582496", "13878862 14 18046608037472849149", "13944108 23 17982456988052595369", "13955234 65 18046067056172327163", "14251764 75 18408326596427778896", "14347329 18 18337386140869482008", "14848178 96 18341045238093525329", "14931854 50 17846225423339814416", "14932701 244 17984114214780497863", "15183329 4 16272210764977916793", "15238133 3 18341603846520605216", "18608769 82 18267592484286244699", "19301679 30 8358247195025162005", "21033648 29 18340482365491888968", "21049683 118 18262499451773485227", "21279426 13 18272382966485857334", "22122407 14 17840036139902480337", "23559900 14 18269834203390063010", "23845131 108 18334018263955853803", "2748736 6 18410568474735381925", "283562 15 18264764536385791835", "2838139 119 18340763732935921453", "376196 1 18410571756380825639", "4058900 60 18338525140009612368", "4371632 12 16843015771164552353", "437795 51 18272095981224309777", "508706 21 18267580397762587010", "5104073 3 18186804664385650715", "5252454 2 18408597054686638295", "57124632 79 18189606147188436507", "5718773 13 9511191716066966292", "6697151 62 17104225306005049439", "7808743 9 18261673778722950388", "7970288 3 9655570799238108997", "9896288 288 17970635305941498930" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55137, 10, -2 }, { 1565, 10, -2 }, { 437, 10, -2 }, { 152, 10, -2 }, { 101, 10, -2 }, { 422, 10, -2 }, { -17, 10, -2 }, { -1907, 10, -2 }, { 238, 10, -2 }, { -5, 10, -2 }, { -76, 10, -2 }, { -31, 10, -2 }, { -122, 10, -2 }, { 145, 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 { 1185246, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 309, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 83, 79, 34, 76, 26, 84, 33, 63, 45, 13, 66, 48, 69, 50, 77, 74, 39, 46, 7, 61, 54, 31, 49, 72, 11, 20, 27, 73, 2, 23, 32, 43, 62, 60, 75, 71, 25, 78, 82, 52, 56, 19, 47, 28, 81, 16, 58, 64, 24, 38, 67, 51, 22, 3, 14, 36, 15, 10, 70, 18, 6, 59, 35, 17, 42, 37, 41, 5, 12, 44, 57, 65, 40, 21, 4, 55, 53, 9, 8, 80, 68, 29, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 0.12", "11 0.04", "12 0.56", "13 0.71", "14 -0.15", "15 0.04", "16 -0.18", "17 0.1", "18 0.3", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.18", "23 0.08", "24 -0.11", "25 0.08", "26 -0.15", "27 0.28", "28 0.28", "29 0.15", "3 -0.57", "30 0.4", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "40 0.15", "41 0.15", "5 -0.36", "6 -0.42", "7 -0.57", "8 -0.55", "9 -0.05" } }, { 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 9 10 11 14 rings", "5 2 15 16 20 24 rings", "6 17 19 21 23 25 26 rings", "6 6 7 9 10 12 13 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 8 } } }