PC-Compounds ::= { { id { id cid 5484354 }, 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 }, element { o, o, o, o, o, o, o, 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, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22 }, aid2 { 12, 13, 12, 15, 9, 28, 10, 29, 11, 30, 14, 32, 14, 19, 10, 11, 23, 12, 24, 13, 25, 26, 14, 27, 16, 19, 31, 17, 18, 20, 33, 21, 34, 22, 35, 22, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 11, bottom 10, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 12, bottom 9, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 9, bottom 13, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 2, bottom 10, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 14, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 19, bottom 16, below 31, parity counterclockwise, 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 }, conformers { { x { { 12532, 10, -4 }, { -7593, 10, -4 }, { 34416, 10, -4 }, { 5908, 10, -4 }, { 4658, 10, -3 }, { 43235, 10, -4 }, { 25084, 10, -4 }, { -1048, 10, -3 }, { 27233, 10, -4 }, { 12707, 10, -4 }, { 34157, 10, -4 }, { 5412, 10, -4 }, { 2554, 10, -3 }, { 30914, 10, -4 }, { -14988, 10, -4 }, { -29652, 10, -4 }, { -37758, 10, -4 }, { -34705, 10, -4 }, { -12465, 10, -4 }, { -51295, 10, -4 }, { -48243, 10, -4 }, { -56537, 10, -4 }, { 27729, 10, -4 }, { 12345, 10, -4 }, { 36387, 10, -4 }, { 4287, 10, -4 }, { 24756, 10, -4 }, { 43607, 10, -4 }, { -3317, 10, -4 }, { 51418, 10, -4 }, { -11952, 10, -4 }, { 46952, 10, -4 }, { -33788, 10, -4 }, { -28479, 10, -4 }, { -57755, 10, -4 }, { -52336, 10, -4 }, { -6708, 10, -3 } }, y { { -5716, 10, -4 }, { 5714, 10, -4 }, { 28527, 10, -4 }, { 30186, 10, -4 }, { 56, 10, -2 }, { -21165, 10, -4 }, { -27343, 10, -4 }, { -26635, 10, -4 }, { 18908, 10, -4 }, { 1836, 10, -3 }, { 5377, 10, -4 }, { 6285, 10, -4 }, { -5834, 10, -4 }, { -19219, 10, -4 }, { -5351, 10, -4 }, { -172, 10, -3 }, { -7159, 10, -4 }, { 6974, 10, -4 }, { -17232, 10, -4 }, { -381, 10, -3 }, { 10322, 10, -4 }, { 4929, 10, -4 }, { 22312, 10, -4 }, { 18165, 10, -4 }, { 3704, 10, -4 }, { 7502, 10, -4 }, { -5524, 10, -4 }, { 28546, 10, -4 }, { 29459, 10, -4 }, { -2521, 10, -4 }, { -7453, 10, -4 }, { -299, 10, -2 }, { -13992, 10, -4 }, { 11205, 10, -4 }, { -8014, 10, -4 }, { 17104, 10, -4 }, { 7529, 10, -4 } }, z { { 433, 10, -4 }, { 3371, 10, -4 }, { 6412, 10, -4 }, { -791, 10, -4 }, { -6672, 10, -4 }, { -6729, 10, -4 }, { 5599, 10, -4 }, { 13224, 10, -4 }, { -1326, 10, -4 }, { 3414, 10, -4 }, { 338, 10, -4 }, { -2479, 10, -4 }, { -5337, 10, -4 }, { -1425, 10, -4 }, { -1556, 10, -4 }, { -1893, 10, -4 }, { -1172, 10, -3 }, { 7635, 10, -4 }, { 6718, 10, -4 }, { -12032, 10, -4 }, { 7325, 10, -4 }, { -251, 10, -3 }, { -11744, 10, -4 }, { 14377, 10, -4 }, { 10956, 10, -4 }, { -13343, 10, -4 }, { -16275, 10, -4 }, { 3233, 10, -4 }, { 2206, 10, -4 }, { -4415, 10, -4 }, { -11909, 10, -4 }, { -4256, 10, -4 }, { -19174, 10, -4 }, { 15463, 10, -4 }, { -19683, 10, -4 }, { 14756, 10, -4 }, { -2745, 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 "0053AF4200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 532445, 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 { 71183, 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 { "10062212 137 17989484109295380191", "10595046 47 18130502046130274133", "10906281 52 18338813264123041944", "11471102 20 18409730655738705582", "12107183 9 17768820766842912753", "12236239 1 17847062181552232733", "12403259 415 17967248672914769773", "12553582 1 18265612083276593378", "12633257 1 18188194494617391120", "13140716 1 18265611160206505368", "13167823 11 18202280312511583191", "13533116 47 18272366508049716541", "15375358 24 18337106881810676000", "15442244 35 18270685259786058273", "15848702 151 18272652295062933447", "17349148 13 17489870423485103221", "17492 89 18271241741904295791", "17818456 19 17488191378919534633", "18186145 218 18260261945721372623", "18335252 114 18340193100357535853", "18681886 176 17203606025632015324", "200 152 17847062203227457781", "20369508 70 18409726227696241990", "20511986 3 17845919797476771753", "20612939 158 18411135823114609373", "20645477 70 18343021086015869190", "20832881 197 18191304884026401723", "21033648 29 17749096791040228141", "21120745 212 16236992054435728522", "21285901 2 17967808314920629268", "221357 26 18337101285964460677", "23402539 116 18199465476502310623", "23557571 272 14835856027628404425", "23559900 14 18411417353910083528", "335352 9 18409451393203058534", "345986 75 18123178018103256059", "34934 24 18412542145857853486", "474 4 18337949125092944541", "495365 180 18129370648285374136", "5104073 3 18343585148951253075", "543358 83 18341898476164458892", "59755656 215 18409451384723932612", "633830 44 18409442575519135551", "67856867 119 18059564827969762616", "8272917 22 18342741814446896254", "9709674 26 18265899231789024967", "9971528 1 18343015575736247920", "9981440 41 17479435181901475393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40668, 10, -2 }, { 1075, 10, -2 }, { 283, 10, -2 }, { 96, 10, -2 }, { 754, 10, -2 }, { 9, 10, -2 }, { 1, 10, -2 }, { 62, 10, -2 }, { 211, 10, -2 }, { -34, 10, -1 }, { -68, 10, -2 }, { 69, 10, -2 }, { -27, 10, -2 }, { -4, 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 { 859524, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2221, 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, 15, 35, 9, 8, 33, 29, 40, 6, 42, 12, 41, 19, 21, 32, 11, 38, 16, 30, 2, 28, 23, 17, 39, 5, 34, 13, 3, 37, 36, 25, 24, 31, 14, 26, 27, 4, 10, 22, 7, 18, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.34", "14 0.66", "15 0.62", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.36", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "32 0.5", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.68", "5 -0.68", "6 -0.65", "7 -0.57", "8 -0.56", "9 0.28" } }, { 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 { 52, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 6 7 14 anion", "6 1 9 10 11 12 13 rings", "6 16 17 18 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }