PC-Compounds ::= { { id { id cid 24819152 }, 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, 48, 49 }, element { s, s, s, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 7, 10, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 18, 18, 19, 19, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 33, 33, 33 }, aid2 { 5, 6, 14, 21, 4, 8, 9, 22, 11, 17, 23, 20, 14, 15, 17, 14, 17, 20, 15, 46, 16, 18, 20, 19, 34, 24, 25, 35, 36, 37, 28, 29, 26, 27, 26, 38, 27, 39, 40, 41, 31, 42, 32, 43, 31, 32, 33, 44, 45, 47, 48, 49 }, order { double, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 15, lbottom 20, right 18, rtop 34, rbottom 19, 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, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -74297, 10, -4 }, { 46619, 10, -4 }, { -55179, 10, -4 }, { 37927, 10, -4 }, { -7367, 10, -3 }, { -7112, 10, -3 }, { -9135, 10, -4 }, { 49513, 10, -4 }, { 40519, 10, -4 }, { -49639, 10, -4 }, { -68272, 10, -4 }, { -30492, 10, -4 }, { -45595, 10, -4 }, { -63351, 10, -4 }, { -41717, 10, -4 }, { -26769, 10, -4 }, { -43052, 10, -4 }, { -18079, 10, -4 }, { -3428, 10, -4 }, { -21237, 10, -4 }, { -90312, 10, -4 }, { 62027, 10, -4 }, { 24366, 10, -4 }, { 3241, 10, -4 }, { 38, 10, -2 }, { 17139, 10, -4 }, { 17697, 10, -4 }, { 72528, 10, -4 }, { 63691, 10, -4 }, { 8636, 10, -3 }, { 84694, 10, -4 }, { 75857, 10, -4 }, { 99366, 10, -4 }, { -20926, 10, -4 }, { -92366, 10, -4 }, { -9056, 10, -3 }, { -97692, 10, -4 }, { -2256, 10, -4 }, { -1261, 10, -4 }, { 22282, 10, -4 }, { 2296, 10, -3 }, { 71435, 10, -4 }, { 5563, 10, -3 }, { 92803, 10, -4 }, { 77032, 10, -4 }, { -38367, 10, -4 }, { 104329, 10, -4 }, { 97911, 10, -4 }, { 105998, 10, -4 } }, y { { 5371, 10, -4 }, { 4337, 10, -4 }, { -2975, 10, -3 }, { 9369, 10, -4 }, { 14607, 10, -4 }, { 956, 10, -3 }, { -11649, 10, -4 }, { 15915, 10, -4 }, { -762, 10, -3 }, { -4885, 10, -4 }, { -1929, 10, -3 }, { -19725, 10, -4 }, { 19039, 10, -4 }, { -7398, 10, -4 }, { 6683, 10, -4 }, { 4145, 10, -4 }, { -16979, 10, -4 }, { 14153, 10, -4 }, { 12901, 10, -4 }, { -9636, 10, -4 }, { -2313, 10, -4 }, { -931, 10, -4 }, { 10527, 10, -4 }, { 985, 10, -3 }, { 14763, 10, -4 }, { 8663, 10, -4 }, { 13576, 10, -4 }, { 815, 10, -3 }, { -1417, 10, -3 }, { -9246, 10, -4 }, { 3994, 10, -4 }, { -18326, 10, -4 }, { -13685, 10, -4 }, { 24384, 10, -4 }, { -6469, 10, -4 }, { -10052, 10, -4 }, { 5397, 10, -4 }, { 8371, 10, -4 }, { 17184, 10, -4 }, { 6281, 10, -4 }, { 15276, 10, -4 }, { 18523, 10, -4 }, { -21399, 10, -4 }, { 11162, 10, -4 }, { -28665, 10, -4 }, { 26134, 10, -4 }, { -5489, 10, -4 }, { -21772, 10, -4 }, { -17243, 10, -4 } }, z { { -3538, 10, -4 }, { 10268, 10, -4 }, { 4975, 10, -4 }, { -2685, 10, -4 }, { 7661, 10, -4 }, { -17083, 10, -4 }, { 2631, 10, -4 }, { 18522, 10, -4 }, { 15759, 10, -4 }, { 715, 10, -4 }, { 2107, 10, -4 }, { 3904, 10, -4 }, { -1538, 10, -4 }, { 188, 10, -4 }, { -506, 10, -4 }, { -283, 10, -4 }, { 306, 10, -3 }, { -2356, 10, -4 }, { -2442, 10, -4 }, { 2189, 10, -4 }, { -3616, 10, -4 }, { 3403, 10, -4 }, { -2605, 10, -4 }, { -14307, 10, -4 }, { 9342, 10, -4 }, { -14389, 10, -4 }, { 9261, 10, -4 }, { 2062, 10, -4 }, { -664, 10, -4 }, { -7412, 10, -4 }, { -3346, 10, -4 }, { -6072, 10, -4 }, { -13206, 10, -4 }, { -4489, 10, -4 }, { 6266, 10, -4 }, { -11309, 10, -4 }, { -5946, 10, -4 }, { -2357, 10, -3 }, { 18657, 10, -4 }, { -23659, 10, -4 }, { 18596, 10, -4 }, { 5095, 10, -4 }, { 207, 10, -4 }, { -4341, 10, -4 }, { -9209, 10, -4 }, { -1978, 10, -4 }, { -18515, 10, -4 }, { -20448, 10, -4 }, { -526, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017AB5D000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1046509, 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 { 66128, 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 { "10076449 9 16660362576128892885", "10299344 5 18113618980571404832", "10369192 42 8142093048304880161", "10533779 1 15142113027132710478", "10674148 151 18113614608099688152", "10883706 142 10159697989186189492", "11408170 108 17203618055545677655", "11524674 6 17203608202990836390", "117089 54 17753341051684164107", "12013929 2 18130790014480630505", "12236239 1 17603581980655049693", "12592606 108 18413386562018871695", "12741549 16 16917350329715323977", "13540713 4 15696056690804276548", "13673619 4 18342739616315352928", "13811026 1 18131637772320890454", "13885169 127 18411982438193621713", "13911987 19 14201393889481397328", "14118638 360 15502649361409737220", "14294032 229 17604704440061617253", "14556957 393 15140965011321103654", "14856354 85 15647055984897710283", "15131766 46 16340861131690765192", "15183329 4 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18409167680870490482", "4625314 4 18335702767340284260", "5937810 71 11963653510112898631", "59682541 35 10447925079265712350", "6081469 158 18343301453555434472", "6394761 36 18202563973220289872", "9831232 110 18411142437691734886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63553, 10, -2 }, { 3097, 10, -2 }, { 222, 10, -2 }, { 118, 10, -2 }, { 2205, 10, -2 }, { 109, 10, -2 }, { 2, 10, -2 }, { 1093, 10, -2 }, { 587, 10, -2 }, { -178, 10, -2 }, { -23, 10, -2 }, { 105, 10, -2 }, { -26, 10, -2 }, { 199, 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 { 1352126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3543, 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, 20, 12, 40, 32, 7, 49, 6, 3, 45, 36, 17, 38, 43, 10, 28, 41, 14, 31, 37, 33, 35, 30, 48, 42, 29, 27, 19, 44, 13, 15, 21, 16, 39, 18, 46, 5, 47, 25, 34, 26, 22, 8, 50, 4, 9, 11, 2, 23, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.17", "10 -0.15", "11 -0.52", "12 -0.66", "13 -0.85", "14 0.52", "15 0.49", "16 0.03", "17 0.64", "18 -0.18", "19 0.03", "2 1.49", "20 0.77", "21 0.11", "22 -0.01", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.07", "30 -0.14", "31 -0.15", "32 -0.15", "33 0.14", "34 0.15", "38 0.15", "39 0.15", "4 -0.27", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.65", "9 -0.65" } }, { 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 { "13", "1 12 donor", "1 13 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 11 14 cation", "3 10 13 15 cation", "5 3 10 11 14 17 rings", "6 10 12 15 16 17 20 rings", "6 19 23 24 25 26 27 rings", "6 22 28 29 30 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }