PC-Compounds ::= { { id { id cid 53815869 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 23, 25, 8, 11, 24, 25, 7, 9, 10, 24, 25, 43, 8, 26, 27, 28, 29, 12, 13, 30, 31, 32, 15, 16, 19, 33, 20, 34, 17, 18, 21, 17, 35, 18, 36, 37, 38, 22, 39, 22, 40, 23, 41, 42, 24 }, order { 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, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 21, ltop 14, lbottom 41, right 23, rtop 1, rbottom 24, parity any, 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, 43 }, conformers { { x { { 48502, 10, -4 }, { -15471, 10, -4 }, { 55156, 10, -4 }, { 74508, 10, -4 }, { -42404, 10, -4 }, { 67015, 10, -4 }, { -38701, 10, -4 }, { -24544, 10, -4 }, { -48278, 10, -4 }, { -39828, 10, -4 }, { -4167, 10, -4 }, { -50733, 10, -4 }, { -51676, 10, -4 }, { 18992, 10, -4 }, { 1782, 10, -4 }, { 1464, 10, -4 }, { 13362, 10, -4 }, { 13044, 10, -4 }, { -56584, 10, -4 }, { -57525, 10, -4 }, { 31056, 10, -4 }, { -5998, 10, -3 }, { 43759, 10, -4 }, { 55613, 10, -4 }, { 65639, 10, -4 }, { -38936, 10, -4 }, { -45796, 10, -4 }, { -2188, 10, -3 }, { -24153, 10, -4 }, { -4915, 10, -3 }, { -32875, 10, -4 }, { -35245, 10, -4 }, { -48193, 10, -4 }, { -4998, 10, -3 }, { -2569, 10, -4 }, { -2674, 10, -4 }, { 17872, 10, -4 }, { 1735, 10, -3 }, { -58465, 10, -4 }, { -6017, 10, -3 }, { 29208, 10, -4 }, { -64527, 10, -4 }, { 76215, 10, -4 } }, y { { 9905, 10, -4 }, { 20063, 10, -4 }, { -27726, 10, -4 }, { 14345, 10, -4 }, { 12086, 10, -4 }, { -772, 10, -3 }, { 20896, 10, -4 }, { 17833, 10, -4 }, { -405, 10, -4 }, { 16424, 10, -4 }, { 12486, 10, -4 }, { -4534, 10, -4 }, { -8706, 10, -4 }, { -3058, 10, -4 }, { 9237, 10, -4 }, { 7965, 10, -4 }, { 1465, 10, -4 }, { 193, 10, -4 }, { -16965, 10, -4 }, { -21138, 10, -4 }, { -11175, 10, -4 }, { -25265, 10, -4 }, { -6637, 10, -4 }, { -15524, 10, -4 }, { 5954, 10, -4 }, { 3126, 10, -3 }, { 20845, 10, -4 }, { 24542, 10, -4 }, { 7467, 10, -4 }, { 17116, 10, -4 }, { 9618, 10, -4 }, { 26375, 10, -4 }, { 1357, 10, -4 }, { -5979, 10, -4 }, { 12725, 10, -4 }, { 10512, 10, -4 }, { -992, 10, -4 }, { -321, 10, -3 }, { -20205, 10, -4 }, { -2761, 10, -3 }, { -21891, 10, -4 }, { -34948, 10, -4 }, { -12002, 10, -4 } }, z { { -349, 10, -4 }, { -54, 10, -3 }, { 1045, 10, -4 }, { -611, 10, -4 }, { 4087, 10, -4 }, { 256, 10, -4 }, { -6742, 10, -4 }, { -11325, 10, -4 }, { 1658, 10, -4 }, { 17825, 10, -4 }, { -293, 10, -4 }, { -11437, 10, -4 }, { 1234, 10, -3 }, { 221, 10, -4 }, { 11899, 10, -4 }, { -12227, 10, -4 }, { 12155, 10, -4 }, { -11969, 10, -4 }, { -13851, 10, -4 }, { 9927, 10, -4 }, { 491, 10, -4 }, { -317, 10, -3 }, { 285, 10, -4 }, { 584, 10, -4 }, { -258, 10, -4 }, { -311, 10, -3 }, { -15078, 10, -4 }, { -19573, 10, -4 }, { -14894, 10, -4 }, { 23537, 10, -4 }, { 22862, 10, -4 }, { 18105, 10, -4 }, { -20176, 10, -4 }, { 22708, 10, -4 }, { 21224, 10, -4 }, { -21939, 10, -4 }, { 21739, 10, -4 }, { -21357, 10, -4 }, { -24047, 10, -4 }, { 18239, 10, -4 }, { 885, 10, -4 }, { -5049, 10, -4 }, { 388, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03352A3D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82327, 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 { 35522, 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 { "10391435 84 18260820549004451059", "10554248 39 12901544603564126050", "11135926 11 15357694150471019169", "11315181 36 18272368672966798613", "11724838 91 18187363256007140452", "12596602 18 18342176639800519026", "12633257 1 16630248129944993223", "1361 4 18410855452040238102", "13782708 43 18041841680610946322", "13914758 101 10881393228038940636", "14168556 18 18338232799388141152", "14251732 16 18410575098112593636", "14461889 52 18335697270056290066", "14856354 85 16845289488317739581", "14931854 50 17531514465527920691", "14950920 106 16630522994893481507", "15350500 55 14044921243852222131", "15716309 27 18342176648274421631", "17780758 139 18060423500234609497", "18335252 98 18411702102026491458", "19315958 150 18128265485134887529", "19958102 18 17458062621245839482", "20281389 69 10375867485212063967", "21054139 6 17821445763832687130", "21236236 1 18411700972123051515", "21623969 137 17775005665614620902", "21756936 100 10231756691610529533", "21781051 124 17418103101044949358", "23402539 116 17749393620150488141", "23424782 7 18410294744269864978", "23522609 53 18127157279713382000", "23559900 14 18337100251030627905", "24771293 8 17603589638808917516", "2838139 119 7925914776991172559", "3009799 131 15791727511890799628", "328310 18 11963389627263592671", "3663271 9 18272091574086632552", "4015057 19 17749683985646646169", "4073 2 18336548213886894673", "4325135 7 18408603673379116580", "445580 167 17967822678093126716", "6431902 208 18334859428910576283", "6673363 416 18339934792323987900", "7226269 152 9079122163348287159", "7495541 125 18202279208515298360" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49077, 10, -2 }, { 1999, 10, -2 }, { 249, 10, -2 }, { 13, 10, -1 }, { 1487, 10, -2 }, { 69, 10, -2 }, { -12, 10, -2 }, { 898, 10, -2 }, { -2, 10, -1 }, { -203, 10, -2 }, { 4, 10, -2 }, { -185, 10, -2 }, { -19, 10, -2 }, { -34, 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 { 1041077, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2746, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 68, 150, 119, 63, 105, 5, 146, 72, 131, 32, 53, 39, 15, 106, 56, 96, 116, 127, 102, 154, 141, 23, 16, 85, 80, 58, 9, 108, 42, 78, 129, 41, 111, 33, 86, 10, 7, 139, 121, 97, 103, 93, 136, 17, 151, 62, 11, 160, 19, 21, 28, 84, 109, 115, 22, 65, 157, 61, 100, 101, 99, 152, 137, 31, 125, 91, 48, 18, 94, 126, 60, 140, 112, 117, 98, 123, 71, 144, 128, 113, 76, 149, 70, 118, 35, 82, 49, 107, 145, 88, 27, 133, 142, 89, 135, 87, 134, 59, 37, 79, 26, 46, 30, 122, 29, 75, 95, 50, 38, 66, 4, 156, 24, 158, 83, 153, 159, 120, 36, 40, 138, 20, 110, 52, 6, 2, 147, 25, 14, 74, 114, 73, 44, 92, 47, 43, 45, 143, 64, 8, 67, 104, 148, 55, 130, 1, 90, 81, 77, 51, 57, 124, 12, 54, 132, 13, 69, 155, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.24", "10 0.37", "11 0.08", "12 -0.15", "13 -0.15", "14 0.03", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.18", "22 -0.15", "23 0.12", "24 0.62", "25 0.77", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "5 -0.84", "6 -0.49", "7 0.37", "8 0.28", "9 0.1" } }, { 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 { 64, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 donor", "5 1 6 23 24 25 rings", "6 11 14 15 16 17 18 rings", "6 9 12 13 19 20 22 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }