PC-Compounds ::= { { id { id cid 8273164 }, 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 }, element { s, o, o, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 18, 19, 7, 10, 11, 25, 18, 20, 26, 7, 8, 9, 27, 28, 29, 30, 31, 32, 33, 34, 35, 11, 13, 14, 14, 15, 16, 15, 36, 37, 38, 17, 39, 18, 26, 20, 21, 22, 23, 40, 24, 41, 24, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 12, lbottom 39, right 17, rtop 18, rbottom 26, parity same, 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 }, conformers { { x { { -39045, 10, -4 }, { 4837, 10, -3 }, { 34771, 10, -4 }, { -36051, 10, -4 }, { -5224, 10, -4 }, { 68627, 10, -4 }, { 54875, 10, -4 }, { 77605, 10, -4 }, { 75328, 10, -4 }, { 34671, 10, -4 }, { 2793, 10, -3 }, { 6866, 10, -4 }, { 27635, 10, -4 }, { 13985, 10, -4 }, { 13691, 10, -4 }, { -7674, 10, -4 }, { -15496, 10, -4 }, { -29773, 10, -4 }, { -53315, 10, -4 }, { -49696, 10, -4 }, { -66743, 10, -4 }, { -59899, 10, -4 }, { -76643, 10, -4 }, { -73288, 10, -4 }, { 38298, 10, -4 }, { -9805, 10, -4 }, { 67284, 10, -4 }, { 48882, 10, -4 }, { 55922, 10, -4 }, { 7323, 10, -3 }, { 79153, 10, -4 }, { 87418, 10, -4 }, { 76944, 10, -4 }, { 69156, 10, -4 }, { 85049, 10, -4 }, { 32819, 10, -4 }, { 874, 10, -3 }, { 8282, 10, -4 }, { -12215, 10, -4 }, { -69437, 10, -4 }, { -57391, 10, -4 }, { -87099, 10, -4 }, { -81124, 10, -4 }, { 29295, 10, -4 }, { 44322, 10, -4 }, { 44204, 10, -4 } }, y { { 17122, 10, -4 }, { -5822, 10, -4 }, { -17489, 10, -4 }, { -8475, 10, -4 }, { 24492, 10, -4 }, { 5764, 10, -4 }, { 6813, 10, -4 }, { -4241, 10, -4 }, { 19474, 10, -4 }, { -5711, 10, -4 }, { -11568, 10, -4 }, { -5359, 10, -4 }, { 322, 10, -4 }, { -11391, 10, -4 }, { 497, 10, -4 }, { -5173, 10, -4 }, { 4305, 10, -4 }, { 2879, 10, -4 }, { 749, 10, -3 }, { -6007, 10, -4 }, { 11583, 10, -4 }, { -15731, 10, -4 }, { 1758, 10, -4 }, { -11728, 10, -4 }, { -9246, 10, -4 }, { 15442, 10, -4 }, { 2072, 10, -4 }, { 14338, 10, -4 }, { 10002, 10, -4 }, { -14276, 10, -4 }, { -1291, 10, -4 }, { -4884, 10, -4 }, { 2354, 10, -3 }, { 26589, 10, -4 }, { 18848, 10, -4 }, { 4841, 10, -4 }, { -15994, 10, -4 }, { 522, 10, -3 }, { -13605, 10, -4 }, { 22094, 10, -4 }, { -26294, 10, -4 }, { 4712, 10, -4 }, { -19228, 10, -4 }, { -5737, 10, -4 }, { -707, 10, -4 }, { -1524, 10, -3 } }, z { { 599, 10, -4 }, { -6202, 10, -4 }, { 15049, 10, -4 }, { -429, 10, -4 }, { 13469, 10, -4 }, { 14, 10, -3 }, { -6511, 10, -4 }, { -7172, 10, -4 }, { 715, 10, -4 }, { -5795, 10, -4 }, { 4865, 10, -4 }, { -5207, 10, -4 }, { -16165, 10, -4 }, { 5161, 10, -4 }, { -1587, 10, -3 }, { -49, 10, -2 }, { 89, 10, -3 }, { 306, 10, -4 }, { -357, 10, -4 }, { -823, 10, -4 }, { -673, 10, -4 }, { -1633, 10, -4 }, { -1476, 10, -4 }, { -1951, 10, -4 }, { 26142, 10, -4 }, { 7829, 10, -4 }, { 10387, 10, -4 }, { -121, 10, -3 }, { -16951, 10, -4 }, { -7096, 10, -4 }, { -17607, 10, -4 }, { -235, 10, -3 }, { -9327, 10, -4 }, { 6302, 10, -4 }, { 5718, 10, -4 }, { -24572, 10, -4 }, { 13509, 10, -4 }, { -24037, 10, -4 }, { -10086, 10, -4 }, { -307, 10, -4 }, { -201, 10, -3 }, { -1733, 10, -4 }, { -2574, 10, -4 }, { 31283, 10, -4 }, { 22897, 10, -4 }, { 33124, 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 "007E3D0C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 831873, 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 { 40675, 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 { "10050765 1 17912373034771460374", "10165383 225 16415761942743900980", "10674148 151 9727634986883864364", "11315181 36 18131355211761770129", "11524674 6 13767930139124257305", "12236239 1 18261111850687071391", "12516196 113 18060701684902452113", "12596602 18 18335137570981485824", "12730499 353 16343703218681402318", "13073987 5 16805878485988482389", "13533116 47 17749383720409074954", "13540713 4 14547305844618614934", "13914758 101 17095520677819900316", "14251764 18 17676204671444082391", "15183329 4 16370445548976394927", "15419008 47 17346876728326788849", "1577012 14 18114460077055116491", "18335252 98 18131075934706255887", "18681886 176 18411983576718164214", "20105231 36 13326579583128577469", "20511986 3 17967522467814968523", "21033648 29 15984246428338755323", "21150785 3 17704072901809545909", "21792961 116 16415490316301377406", "221357 26 14620795986084545914", "22224240 67 17385723625893639914", "23536379 177 17385443190341219423", "23559900 14 18410570734879605617", "300161 21 18040716948449573623", "3004659 81 18260552195258474199", "3178227 256 15410896254222430414", "335352 9 18342734106310123181", "3411729 13 18057030513987620897", "34797466 226 17632585963656212276", "4073 2 16950856915056458979", "4325135 7 18413109467618509949", "4340502 62 16805323297436824842", "5104073 3 16806155541428404388", "5486654 2 18342738520091175650", "5758199 1 17894914044643302234", "67856867 119 18187370982057460733" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51722, 10, -2 }, { 226, 10, -1 }, { 176, 10, -2 }, { 133, 10, -2 }, { 37, 10, -2 }, { 57, 10, -2 }, { 56, 10, -2 }, { 163, 10, -2 }, { -206, 10, -2 }, { -17, 10, -2 }, { 57, 10, -2 }, { 201, 10, -2 }, { -24, 10, -2 }, { -84, 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 { 1098866, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2907, 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, 62, 56, 49, 42, 54, 29, 65, 38, 70, 48, 86, 63, 87, 58, 47, 50, 85, 66, 27, 16, 59, 20, 72, 43, 61, 25, 83, 52, 5, 13, 68, 76, 12, 14, 41, 57, 80, 31, 78, 18, 39, 11, 81, 64, 7, 32, 34, 53, 60, 24, 45, 84, 67, 79, 8, 30, 40, 74, 55, 9, 46, 15, 4, 75, 73, 44, 69, 19, 71, 21, 10, 6, 26, 88, 36, 2, 37, 51, 22, 33, 77, 3, 23, 35, 28, 17, 82 } } } } }, 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 -0.08", "10 0.08", "11 0.08", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.18", "17 0.11", "18 0.33", "19 0.04", "2 -0.36", "20 0.23", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.49", "3 -0.36", "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 0.15", "5 -0.56", "7 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 { 6, 10, 0 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 6 8 9 hydrophobe", "5 1 4 18 19 20 rings", "6 10 11 12 13 14 15 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 26, 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 } } }