PC-Compounds ::= { { id { id cid 4137819 }, 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 }, element { s, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 3, 4, 5, 18, 13, 11, 12, 13, 14, 15, 24, 26, 9, 10, 13, 27, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 16, 36, 37, 17, 19, 17, 38, 39, 20, 23, 24, 21, 40, 22, 41, 22, 42, 43, 25, 44, 45, 26, 46, 47 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, 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, 44, 45, 46, 47 }, conformers { { x { { 39253, 10, -4 }, { -22371, 10, -4 }, { 41715, 10, -4 }, { 44839, 10, -4 }, { 22359, 10, -4 }, { -28256, 10, -4 }, { 51617, 10, -4 }, { -4893, 10, -4 }, { 3395, 10, -4 }, { -58, 10, -4 }, { 18303, 10, -4 }, { 14906, 10, -4 }, { -1935, 10, -3 }, { -24605, 10, -4 }, { -42326, 10, -4 }, { -37592, 10, -4 }, { -48015, 10, -4 }, { 44243, 10, -4 }, { -50356, 10, -4 }, { -61772, 10, -4 }, { -64241, 10, -4 }, { -69914, 10, -4 }, { 4471, 10, -3 }, { 47696, 10, -4 }, { 48696, 10, -4 }, { 52016, 10, -4 }, { -3332, 10, -4 }, { 1685, 10, -4 }, { 335, 10, -4 }, { -5479, 10, -4 }, { -2129, 10, -4 }, { 20276, 10, -4 }, { 23838, 10, -4 }, { 17948, 10, -4 }, { 16916, 10, -4 }, { -18568, 10, -4 }, { -18701, 10, -4 }, { -38345, 10, -4 }, { -3831, 10, -3 }, { -46321, 10, -4 }, { -66149, 10, -4 }, { -70717, 10, -4 }, { -80722, 10, -4 }, { 42038, 10, -4 }, { 47493, 10, -4 }, { 49179, 10, -4 }, { 55184, 10, -4 } }, y { { -14367, 10, -4 }, { -20269, 10, -4 }, { -15449, 10, -4 }, { -23941, 10, -4 }, { -13248, 10, -4 }, { 1457, 10, -4 }, { 16177, 10, -4 }, { -5038, 10, -4 }, { -13185, 10, -4 }, { -7455, 10, -4 }, { -10421, 10, -4 }, { -4801, 10, -4 }, { -8788, 10, -4 }, { 15234, 10, -4 }, { 505, 10, -4 }, { 23083, 10, -4 }, { 12781, 10, -4 }, { 1765, 10, -4 }, { -10386, 10, -4 }, { 14475, 10, -4 }, { -8765, 10, -4 }, { 3575, 10, -4 }, { 12097, 10, -4 }, { 4079, 10, -4 }, { 24692, 10, -4 }, { 26195, 10, -4 }, { 5469, 10, -4 }, { -23937, 10, -4 }, { -10866, 10, -4 }, { -1203, 10, -4 }, { -17856, 10, -4 }, { 39, 10, -4 }, { -16864, 10, -4 }, { -7253, 10, -4 }, { 581, 10, -3 }, { 1507, 10, -3 }, { 19827, 10, -4 }, { 26723, 10, -4 }, { 31514, 10, -4 }, { -20061, 10, -4 }, { 24031, 10, -4 }, { -17168, 10, -4 }, { 464, 10, -3 }, { 10704, 10, -4 }, { -3696, 10, -4 }, { 33069, 10, -4 }, { 35817, 10, -4 } }, z { { -6006, 10, -4 }, { 6811, 10, -4 }, { -20222, 10, -4 }, { 3293, 10, -4 }, { -3339, 10, -4 }, { 651, 10, -4 }, { 16806, 10, -4 }, { 2479, 10, -4 }, { 12417, 10, -4 }, { -1183, 10, -3 }, { 10743, 10, -4 }, { -13129, 10, -4 }, { 3548, 10, -4 }, { -3266, 10, -4 }, { 924, 10, -4 }, { -5407, 10, -4 }, { -2528, 10, -4 }, { -866, 10, -4 }, { 3987, 10, -4 }, { -3003, 10, -4 }, { 3528, 10, -4 }, { 6, 10, -3 }, { -9972, 10, -4 }, { 12219, 10, -4 }, { -5632, 10, -4 }, { 7736, 10, -4 }, { 5081, 10, -4 }, { 10978, 10, -4 }, { 22691, 10, -4 }, { -18995, 10, -4 }, { -14704, 10, -4 }, { 13299, 10, -4 }, { 17648, 10, -4 }, { -23353, 10, -4 }, { -11332, 10, -4 }, { -1238, 10, -3 }, { 4738, 10, -4 }, { -157, 10, -2 }, { 1535, 10, -4 }, { 6704, 10, -4 }, { -5686, 10, -4 }, { 589, 10, -3 }, { -24, 10, -3 }, { -20398, 10, -4 }, { 19776, 10, -4 }, { -12494, 10, -4 }, { 11623, 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 "003F235B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 648714, 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 { 40702, 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 { "10 15 17967816088885443377", "10638233 991 16702021998047761169", "11719270 70 14201392781643423697", "11796584 16 8430312450377683280", "11991303 11 17489583502442980751", "12236239 1 17531535291549642335", "12422481 6 15864618488556067878", "12596602 18 16950281849111351321", "12616971 3 17774709884001542646", "12633257 1 14562539478450240139", "13533116 47 18114181882953723178", "13911987 19 17203334441775024711", "13914758 101 14490459886576213887", "14251732 16 18411982494571177707", "14251764 38 18341616967097795408", "14461889 52 18261675981714470563", "14739800 52 18261660528432526672", "14840074 17 16200434688977051321", "15183329 4 10231762197236200949", "15419008 145 18042669643000297200", "15510800 12 11459239365226133856", "15961568 22 18334860541043628700", "17349148 13 15502379997660312231", "17844677 252 18340493261628408521", "17857418 61 9727639401324156412", "1813 80 14333124161206683347", "20157964 124 18343585135760343430", "20511986 3 17531515504877688391", "20567600 234 18114462356975934101", "21315764 268 18261106340149117788", "21521721 280 18202290212574925723", "21641784 216 16558762190978650281", "21859007 373 17023728036610138301", "22149856 69 18189921789426221899", "23081809 10 16271931480740092507", "23522609 53 15984562082290668083", "23559900 14 18269275669079474078", "23569914 2 17688257492334398493", "249057 3 18131354090533291398", "2838139 119 18271514377663893140", "2916195 48 18408601470313782841", "34797466 226 18202007620484439063", "3680242 22 17967249784689391888", "4072396 5 15430033262097609522", "4093350 32 17775010063418369877", "4112364 45 17773292687339991728", "4325135 7 18412263951993447053", "4340502 62 18186517713341078194", "44317340 157 18202566172116983975", "46194498 28 18059863805502363124", "495365 180 18412826876689137582", "5104073 3 18187649059677668969", "53794403 172 17969514881885700636", "653340 110 17896312502748248565", "7237137 82 17059765754086252199", "8509985 295 14851608795191188550", "960060 61 12895075150086785280" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50637, 10, -2 }, { 1751, 10, -2 }, { 251, 10, -2 }, { 126, 10, -2 }, { 1196, 10, -2 }, { 88, 10, -2 }, { 9, 10, -2 }, { 655, 10, -2 }, { -112, 10, -2 }, { -236, 10, -2 }, { -6, 10, -2 }, { -183, 10, -2 }, { -14, 10, -2 }, { 156, 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 { 1084527, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2806, 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, 36, 25, 29, 54, 132, 119, 103, 57, 49, 64, 114, 21, 128, 77, 37, 112, 98, 136, 41, 14, 5, 35, 18, 60, 123, 74, 115, 135, 43, 105, 133, 56, 70, 127, 12, 81, 50, 59, 68, 71, 31, 58, 121, 33, 27, 28, 80, 111, 82, 48, 19, 13, 117, 116, 34, 88, 125, 79, 51, 7, 89, 122, 42, 9, 120, 83, 106, 46, 45, 11, 4, 104, 108, 24, 73, 69, 47, 2, 107, 109, 26, 113, 102, 130, 32, 129, 65, 131, 87, 8, 75, 20, 110, 97, 67, 72, 53, 62, 95, 63, 76, 138, 66, 39, 61, 6, 100, 118, 10, 52, 16, 44, 78, 137, 101, 38, 134, 96, 93, 40, 22, 17, 90, 23, 86, 99, 126, 30, 84, 55, 124, 15, 91, 3, 94, 85, 92 } } } } }, 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 1.45", "11 0.36", "12 0.36", "13 0.57", "14 0.3", "15 0.12", "16 0.14", "17 -0.14", "18 -0.01", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 0.16", "3 -0.65", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.85", "6 -0.48", "7 -0.62", "8 0.06" } }, { 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 { 58, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 acceptor", "5 6 14 15 16 17 rings", "6 15 17 19 20 21 22 rings", "6 5 8 9 10 11 12 rings", "6 7 18 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 1 } } }