PC-Compounds ::= { { id { id cid 2954096 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23 }, aid2 { 25, 17, 23, 18, 23, 15, 43, 24, 13, 25, 36, 24, 25, 42, 9, 10, 11, 26, 12, 14, 27, 28, 29, 30, 31, 32, 13, 33, 15, 16, 34, 16, 35, 18, 20, 21, 20, 22, 24, 37, 22, 38, 39, 40, 41 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, 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, 42, 43 }, conformers { { x { { -1144, 10, -3 }, { 57151, 10, -4 }, { 69724, 10, -4 }, { -24899, 10, -4 }, { 9433, 10, -4 }, { -14317, 10, -4 }, { 7285, 10, -4 }, { -59868, 10, -4 }, { -50579, 10, -4 }, { -58074, 10, -4 }, { -58655, 10, -4 }, { -36787, 10, -4 }, { -28313, 10, -4 }, { -55687, 10, -4 }, { -3321, 10, -3 }, { -47001, 10, -4 }, { 49224, 10, -4 }, { 56405, 10, -4 }, { 29103, 10, -4 }, { 35537, 10, -4 }, { 50294, 10, -4 }, { 36439, 10, -4 }, { 70124, 10, -4 }, { 14685, 10, -4 }, { -6574, 10, -4 }, { -70207, 10, -4 }, { -59059, 10, -4 }, { -65704, 10, -4 }, { -48273, 10, -4 }, { -48852, 10, -4 }, { -66259, 10, -4 }, { -60099, 10, -4 }, { -33053, 10, -4 }, { -66403, 10, -4 }, { -51045, 10, -4 }, { -8893, 10, -4 }, { 3041, 10, -3 }, { 55987, 10, -4 }, { 3146, 10, -3 }, { 74389, 10, -4 }, { 76636, 10, -4 }, { 12555, 10, -4 }, { -16068, 10, -4 } }, y { { 22861, 10, -4 }, { 15545, 10, -4 }, { 116, 10, -3 }, { -28421, 10, -4 }, { -16991, 10, -4 }, { -3692, 10, -4 }, { 5514, 10, -4 }, { 13306, 10, -4 }, { 2318, 10, -4 }, { 17573, 10, -4 }, { 25606, 10, -4 }, { 4376, 10, -4 }, { -594, 10, -3 }, { -10021, 10, -4 }, { -18246, 10, -4 }, { -20304, 10, -4 }, { 659, 10, -3 }, { -1624, 10, -4 }, { -4414, 10, -4 }, { 5446, 10, -4 }, { -11437, 10, -4 }, { -12807, 10, -4 }, { 12049, 10, -4 }, { -6024, 10, -4 }, { 7575, 10, -4 }, { 9717, 10, -4 }, { 8961, 10, -4 }, { 2491, 10, -3 }, { 2212, 10, -3 }, { 30414, 10, -4 }, { 33067, 10, -4 }, { 22782, 10, -4 }, { 13784, 10, -4 }, { -11795, 10, -4 }, { -29893, 10, -4 }, { -12238, 10, -4 }, { 11923, 10, -4 }, { -17882, 10, -4 }, { -20463, 10, -4 }, { 20844, 10, -4 }, { 9215, 10, -4 }, { 14066, 10, -4 }, { -24884, 10, -4 } }, z { { -8707, 10, -4 }, { -10252, 10, -4 }, { 4437, 10, -4 }, { -9387, 10, -4 }, { 3954, 10, -4 }, { -1323, 10, -4 }, { -222, 10, -3 }, { 5497, 10, -4 }, { 1574, 10, -4 }, { 20189, 10, -4 }, { -3698, 10, -4 }, { 1935, 10, -4 }, { -1735, 10, -4 }, { -2449, 10, -4 }, { -5753, 10, -4 }, { -6112, 10, -4 }, { -3755, 10, -4 }, { 4632, 10, -4 }, { 2446, 10, -4 }, { -5071, 10, -4 }, { 12164, 10, -4 }, { 11015, 10, -4 }, { -5009, 10, -4 }, { 1402, 10, -4 }, { -3775, 10, -4 }, { 4542, 10, -4 }, { 2689, 10, -3 }, { 23005, 10, -4 }, { 21986, 10, -4 }, { -2837, 10, -4 }, { -1146, 10, -4 }, { -14186, 10, -4 }, { 5778, 10, -4 }, { -2788, 10, -4 }, { -924, 10, -3 }, { -585, 10, -4 }, { -12087, 10, -4 }, { 18765, 10, -4 }, { 16918, 10, -4 }, { -48, 10, -4 }, { -13358, 10, -4 }, { -3703, 10, -4 }, { -11303, 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 "002D137000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 84802, 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 { 5602, 10, -2 } }, { 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 18335427842399560369", "10299344 5 18408041823053146490", "10411042 1 17910670197205988319", "10595046 47 18334009518958781370", "10763959 59 14908178638111775386", "10906281 52 18261688024960899946", "11315181 36 18410855499500292247", "11524674 6 16845290565948518223", "11646440 116 15068342306871208196", "12107183 9 17685483252924226250", "12236239 1 18335137600729966378", "12616971 3 17822014224281637020", "13167372 99 18334011662374250392", "13533116 47 17095795535085185178", "14251764 18 18410576189287351577", "14341114 328 18408318887014275402", "14790565 3 18408325514021920453", "14840074 17 18187083957565979631", "14856354 85 18411984702073734975", "15021287 119 17675929802681351277", "15183329 4 18410852170436479125", "15461852 350 17775278383896566797", "1577012 14 18408039615740597658", "16110190 28 18334860502588642125", "17093844 174 18272366490706252409", "19377110 9 18040707048734670608", "19489759 90 17346880048884620795", "20511986 3 18334283267141438697", "20567600 75 16200440151874433869", "21033648 29 15984811619421170851", "21267235 1 18338800138924960295", "21315763 178 18187362125428408578", "21623969 137 16732989708146179075", "21792961 116 15841563942763716952", "220451 1 18334294271190568242", "23081809 10 18334851727633047626", "23522609 53 18263667150218077940", "23559900 14 17775280582149721449", "24771293 8 18263076786290194740", "34797466 226 17202771526075905156", "350125 39 18335419067312441116", "397830 11 14635448167682261492", "4073 2 17967256429024924154", "4325135 7 18333729135336033990", "4340502 62 15791731902085666496", "445580 37 17988652890683022624", "5104073 3 18335978748346799266", "5758199 1 18186802513413532760", "6327066 14 18264764352039496869", "6328613 192 18412545418359591769", "7226269 152 17988926635446574993" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4849, 10, -1 }, { 1965, 10, -2 }, { 241, 10, -2 }, { 11, 10, -1 }, { 1281, 10, -2 }, { 12, 10, -2 }, { -37, 10, -2 }, { -607, 10, -2 }, { -255, 10, -2 }, { -328, 10, -2 }, { 48, 10, -2 }, { -51, 10, -2 }, { -19, 10, -2 }, { -252, 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 { 1037039, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2729, 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, 34, 29, 19, 28, 33, 39, 26, 23, 36, 21, 15, 24, 35, 17, 41, 27, 20, 31, 40, 16, 37, 22, 9, 25, 32, 38, 11, 30, 18, 3, 10, 7, 6, 12, 8, 5, 13, 4, 14, 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 { "32", "1 -0.38", "12 -0.15", "13 0.12", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "18 0.08", "19 0.09", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.56", "24 0.54", "25 0.5", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "42 0.37", "43 0.45", "5 -0.57", "6 -0.55", "7 -0.49", "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 { 66, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 8 10 11 hydrophobe", "5 2 3 17 18 23 rings", "6 17 18 19 20 21 22 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 25, 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 15 } } }