PC-Compounds ::= { { id { id cid 9571072 }, 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 }, element { s, s, o, o, o, o, o, o, n, n, n, n, n, 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, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 24, 25, 25, 25, 26 }, aid2 { 14, 19, 26, 27, 16, 20, 25, 21, 35, 21, 22, 11, 40, 14, 16, 17, 15, 22, 32, 23, 24, 27, 27, 41, 42, 15, 28, 16, 29, 18, 21, 19, 20, 30, 31, 33, 34, 23, 24, 26, 36, 37, 38, 39 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 9, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 10, top 14, bottom 16, below 29, parity clockwise, type tetrahedral }, planar { left 11, ltop -1, lbottom 8, right 23, rtop 24, rbottom 22, parity opposite, type planar } }, 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 }, conformers { { x { { -12457, 10, -4 }, { 35845, 10, -4 }, { -5787, 10, -4 }, { -5697, 10, -3 }, { -42145, 10, -4 }, { -27162, 10, -4 }, { 2359, 10, -3 }, { 3816, 10, -3 }, { -18146, 10, -4 }, { 1082, 10, -3 }, { 42155, 10, -4 }, { 47919, 10, -4 }, { 57893, 10, -4 }, { -1473, 10, -3 }, { -1959, 10, -4 }, { -8486, 10, -4 }, { -2838, 10, -3 }, { -34356, 10, -4 }, { -29596, 10, -4 }, { -46286, 10, -4 }, { -32246, 10, -4 }, { 22209, 10, -4 }, { 34127, 10, -4 }, { 36998, 10, -4 }, { -68547, 10, -4 }, { 29198, 10, -4 }, { 4834, 10, -3 }, { -217, 10, -2 }, { -1091, 10, -4 }, { -36269, 10, -4 }, { -29939, 10, -4 }, { 11526, 10, -4 }, { -43555, 10, -4 }, { -49536, 10, -4 }, { -4505, 10, -3 }, { -76386, 10, -4 }, { -72122, 10, -4 }, { -66363, 10, -4 }, { 20241, 10, -4 }, { 4503, 10, -3 }, { 65449, 10, -4 }, { 57844, 10, -4 } }, y { { 431, 10, -3 }, { -28845, 10, -4 }, { 12705, 10, -4 }, { -8204, 10, -4 }, { 2917, 10, -4 }, { -14334, 10, -4 }, { 21223, 10, -4 }, { 28137, 10, -4 }, { 8634, 10, -4 }, { 14425, 10, -4 }, { 14872, 10, -4 }, { -11515, 10, -4 }, { -32944, 10, -4 }, { 16038, 10, -4 }, { 20425, 10, -4 }, { 13757, 10, -4 }, { -26, 10, -3 }, { -5095, 10, -4 }, { -1878, 10, -4 }, { -1435, 10, -3 }, { -4896, 10, -4 }, { 15502, 10, -4 }, { 8481, 10, -4 }, { -5579, 10, -4 }, { -16501, 10, -4 }, { -13064, 10, -4 }, { -23964, 10, -4 }, { 24243, 10, -4 }, { 31313, 10, -4 }, { 5538, 10, -4 }, { -10911, 10, -4 }, { 9234, 10, -4 }, { -23744, 10, -4 }, { -16852, 10, -4 }, { 16, 10, -3 }, { -11231, 10, -4 }, { -18486, 10, -4 }, { -25905, 10, -4 }, { -10435, 10, -4 }, { 31415, 10, -4 }, { -30473, 10, -4 }, { -42477, 10, -4 } }, z { { -22128, 10, -4 }, { 9192, 10, -4 }, { 23108, 10, -4 }, { -13872, 10, -4 }, { 22331, 10, -4 }, { 23289, 10, -4 }, { 13595, 10, -4 }, { -129, 10, -2 }, { 3442, 10, -4 }, { -4892, 10, -4 }, { -11044, 10, -4 }, { -5712, 10, -4 }, { -5099, 10, -4 }, { -8567, 10, -4 }, { -1072, 10, -4 }, { 11372, 10, -4 }, { 4171, 10, -4 }, { -6979, 10, -4 }, { -21128, 10, -4 }, { -6984, 10, -4 }, { 17581, 10, -4 }, { 2903, 10, -4 }, { -3081, 10, -4 }, { -49, 10, -4 }, { -14203, 10, -4 }, { 8237, 10, -4 }, { -1511, 10, -4 }, { -10647, 10, -4 }, { -94, 10, -4 }, { -25654, 10, -4 }, { -27311, 10, -4 }, { -13612, 10, -4 }, { -11951, 10, -4 }, { 3168, 10, -4 }, { 31285, 10, -4 }, { -19706, 10, -4 }, { -4054, 10, -4 }, { -19355, 10, -4 }, { 13688, 10, -4 }, { -18946, 10, -4 }, { -11405, 10, -4 }, { -1624, 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 "00920B0000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 659972, 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 { 71363, 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 15195015920098739110", "10498660 4 14996286907355807324", "10928967 22 18201154356733905430", "11135926 11 18263096564313399076", "12596602 18 17131833183546507706", "12633257 1 17774735185447972586", "13533116 47 18342733065857009375", "13911987 19 17827375568050709292", "14790565 3 15793387732496127165", "15475509 35 17770491243102544479", "15475509 8 17603857872400980381", "15537594 2 18271259261101477012", "17349148 13 16988566857418654453", "20645477 70 18261383473193213556", "20693207 138 17604160259103735116", "20775530 9 18118129069900050554", "21033650 10 15430320191957235916", "21285901 2 17677032621375422759", "21344244 181 18041274448517394835", "22849339 104 16371011840826187091", "235170 7 17240767306573693278", "23557571 272 16443353129647918068", "23559900 14 17530970202227513900", "23598288 3 17916867889830137520", "2838139 119 9079123241094908355", "345986 75 17561079220057807169", "3886686 26 16196802826040100335", "46194498 28 17603860156500701100", "58260988 647 18408319995711969191", "59682541 52 18263063536019992663", "7970288 3 18272084938384168798", "960060 61 18334009531722214749", "9709674 26 18113618967459941860" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50323, 10, -2 }, { 1307, 10, -2 }, { 304, 10, -2 }, { 21, 10, -1 }, { 339, 10, -2 }, { 75, 10, -2 }, { 59, 10, -2 }, { 1093, 10, -2 }, { -44, 10, -1 }, { -48, 10, -1 }, { -13, 10, -2 }, { 25, 10, -1 }, { -11, 10, -2 }, { -86, 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 { 1048588, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2884, 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 "2012.02.08" }, value ivec { 1, 78, 10, 105, 85, 9, 73, 36, 102, 89, 110, 19, 100, 13, 47, 96, 37, 66, 41, 98, 76, 101, 56, 53, 83, 93, 94, 42, 97, 106, 50, 86, 8, 61, 32, 27, 57, 82, 46, 62, 91, 103, 108, 49, 48, 52, 21, 99, 70, 14, 54, 43, 104, 81, 87, 92, 72, 7, 6, 28, 77, 68, 33, 18, 59, 20, 26, 4, 65, 15, 74, 35, 90, 25, 29, 64, 84, 107, 3, 45, 67, 34, 2, 31, 80, 22, 5, 51, 60, 16, 30, 88, 40, 79, 12, 23, 55, 44, 24, 109, 71, 17, 58, 75, 39, 11, 95, 63, 38, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.45", "10 -0.65", "11 -0.51", "12 -0.57", "13 -0.88", "14 0.44", "15 0.28", "16 0.58", "17 0.12", "18 -0.28", "19 0.37", "2 -0.08", "20 0.42", "21 0.71", "22 0.63", "23 0.54", "24 0.14", "25 0.28", "26 -0.11", "27 0.46", "3 -0.57", "32 0.37", "35 0.5", "39 0.15", "4 -0.56", "40 0.4", "41 0.4", "42 0.4", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.34", "9 -0.39" } }, { 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 { 76, 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 { "14", "1 10 donor", "1 11 acceptor", "1 13 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 anion", "3 12 13 27 cation", "3 5 6 21 anion", "4 9 14 15 16 rings", "5 2 12 24 26 27 rings", "6 1 9 14 17 18 19 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }