PC-Compounds ::= { { id { id cid 52782175 }, 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 { f, o, o, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 27, 15, 21, 18, 21, 13, 10, 12, 13, 7, 8, 17, 22, 9, 22, 11, 30, 31, 14, 16, 20, 32, 33, 17, 15, 34, 18, 19, 37, 35, 36, 19, 38, 39, 40, 41, 42, 43, 23, 24, 26, 25, 44, 27, 29, 28, 45, 28, 46, 47, 48, 49 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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, 48, 49 }, conformers { { x { { 81324, 10, -4 }, { -46363, 10, -4 }, { -68807, 10, -4 }, { -5984, 10, -4 }, { -2102, 10, -3 }, { 12111, 10, -4 }, { 22673, 10, -4 }, { 13133, 10, -4 }, { 25144, 10, -4 }, { -30029, 10, -4 }, { -40624, 10, -4 }, { -25182, 10, -4 }, { -9154, 10, -4 }, { -37445, 10, -4 }, { -47569, 10, -4 }, { -5372, 10, -3 }, { -21, 10, -3 }, { -60386, 10, -4 }, { -63787, 10, -4 }, { -19886, 10, -4 }, { -59857, 10, -4 }, { 30581, 10, -4 }, { 43647, 10, -4 }, { 48724, 10, -4 }, { 61445, 10, -4 }, { 51292, 10, -4 }, { 69089, 10, -4 }, { 64012, 10, -4 }, { 66847, 10, -4 }, { -34375, 10, -4 }, { -24392, 10, -4 }, { -36113, 10, -4 }, { -21564, 10, -4 }, { -27477, 10, -4 }, { -5483, 10, -4 }, { 3538, 10, -4 }, { -56164, 10, -4 }, { -73896, 10, -4 }, { -8964, 10, -4 }, { -23747, 10, -4 }, { -22937, 10, -4 }, { -59685, 10, -4 }, { -63688, 10, -4 }, { 42934, 10, -4 }, { 47611, 10, -4 }, { 69969, 10, -4 }, { 74239, 10, -4 }, { 71594, 10, -4 }, { 58942, 10, -4 } }, y { { 11821, 10, -4 }, { 29049, 10, -4 }, { 21432, 10, -4 }, { -29, 10, -2 }, { -19212, 10, -4 }, { -6358, 10, -4 }, { -8272, 10, -4 }, { 3709, 10, -4 }, { 8891, 10, -4 }, { -16691, 10, -4 }, { -6795, 10, -4 }, { -29703, 10, -4 }, { -11736, 10, -4 }, { 6785, 10, -4 }, { 15549, 10, -4 }, { -11238, 10, -4 }, { -15033, 10, -4 }, { 11199, 10, -4 }, { -2153, 10, -4 }, { -43276, 10, -4 }, { 32709, 10, -4 }, { 1517, 10, -4 }, { 415, 10, -3 }, { -3718, 10, -4 }, { -1154, 10, -4 }, { 14583, 10, -4 }, { 9278, 10, -4 }, { 17148, 10, -4 }, { -958, 10, -3 }, { -26178, 10, -4 }, { -12859, 10, -4 }, { -29928, 10, -4 }, { -27341, 10, -4 }, { 10502, 10, -4 }, { -13345, 10, -4 }, { -25282, 10, -4 }, { -21815, 10, -4 }, { -5539, 10, -4 }, { -43348, 10, -4 }, { -4619, 10, -3 }, { -5091, 10, -3 }, { 37765, 10, -4 }, { 39693, 10, -4 }, { -11912, 10, -4 }, { 20887, 10, -4 }, { 25269, 10, -4 }, { -16638, 10, -4 }, { -3339, 10, -4 }, { -15301, 10, -4 } }, z { { 11031, 10, -4 }, { 3113, 10, -4 }, { -1243, 10, -4 }, { 7798, 10, -4 }, { 1039, 10, -4 }, { -1287, 10, -3 }, { -4841, 10, -4 }, { -21659, 10, -4 }, { -19404, 10, -4 }, { 11994, 10, -4 }, { 8452, 10, -4 }, { -8357, 10, -4 }, { -213, 10, -4 }, { 7665, 10, -4 }, { 4335, 10, -4 }, { 5913, 10, -4 }, { -12073, 10, -4 }, { 1849, 10, -4 }, { 2557, 10, -4 }, { -4215, 10, -4 }, { -427, 10, -4 }, { -931, 10, -3 }, { -4048, 10, -4 }, { 6291, 10, -4 }, { 11406, 10, -4 }, { -9271, 10, -4 }, { 6181, 10, -4 }, { -4157, 10, -4 }, { 22464, 10, -4 }, { 15374, 10, -4 }, { 20597, 10, -4 }, { -8968, 10, -4 }, { -18394, 10, -4 }, { 9697, 10, -4 }, { -21505, 10, -4 }, { -11495, 10, -4 }, { 653, 10, -3 }, { 591, 10, -4 }, { -3603, 10, -4 }, { 5608, 10, -4 }, { -1144, 10, -3 }, { -10151, 10, -4 }, { 7102, 10, -4 }, { 10493, 10, -4 }, { -17327, 10, -4 }, { -8219, 10, -4 }, { 18543, 10, -4 }, { 3011, 10, -3 }, { 27437, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0325645F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 628333, 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 { 40753, 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 18411142475844864434", "10554248 39 14548753824260153940", "10838868 160 18200035024560071649", "117089 54 11597993377781733693", "12107183 9 18260825982449258362", "12422481 6 17821729390508716574", "12988421 55 18129680642278077259", "13673619 4 12901557839925130575", "13878862 14 15841548579644665456", "13911987 19 16989127535244464687", "13941219 33 16877656872829653890", "14251764 30 8070018957134147765", "14347424 109 18187079543241601416", "14420673 8 8718819887244966037", "14466204 15 18409173211822782729", "14767858 380 13183017423689197218", "15003188 100 14405182898439290826", "15082195 135 11887376050718980826", "15461852 350 18131350851483962679", "15669420 48 17346308311844824405", "16993427 108 17173514733602077539", "19304144 158 18116151079258810469", "19304671 126 17272020753254398965", "20511986 3 18186514414742774465", "20554085 129 17988634173363545251", "21033648 29 18341345409294958151", "21150785 3 11455893572779821058", "21403212 168 17095235909262455003", "21639891 77 17915184739840024915", "21859007 373 18264493884076807958", "23522609 53 17532393009450886396", "23559900 14 17702411540389200350", "23569943 247 16299205970225668386", "249057 25 17676780876289084839", "2748736 6 18341612581751303385", "2838139 119 18413103979040773493", "3103668 31 15050299428027743548", "312425 54 17530965800223645978", "3663271 9 17967534618614825576", "393628 179 18272358755513441673", "437815 12 12324247178587959399", "4403749 210 17559666434143513438", "44249763 50 17417519310976218726", "4938544 92 18342175626241367750", "5104073 3 17096381685634378080", "513202 73 15864063248116221133", "54728670 133 16516505734377482900", "6299153 45 17967813808162766385", "636775 8 8142086490111741744", "6371009 1 18408889546940590669", "6697151 62 16198491753721186958", "8217 86 9583509910964766671", "9981440 41 18261969470632722827", "999808 66 12829485948136298424" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54702, 10, -2 }, { 2209, 10, -2 }, { 331, 10, -2 }, { 149, 10, -2 }, { 1763, 10, -2 }, { 14, 10, -1 }, { 1, 10, -1 }, { -1456, 10, -2 }, { -826, 10, -2 }, { -636, 10, -2 }, { 52, 10, -2 }, { 226, 10, -2 }, { 24, 10, -2 }, { -104, 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 { 1187956, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3009, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 32, 28, 13, 46, 4, 48, 24, 35, 53, 30, 36, 38, 40, 18, 52, 31, 23, 45, 8, 41, 14, 26, 6, 49, 39, 29, 16, 47, 34, 43, 2, 9, 21, 44, 11, 3, 25, 50, 33, 37, 51, 10, 15, 42, 27, 7, 5, 22, 20, 17, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.19", "10 0.44", "11 -0.14", "12 0.3", "13 0.57", "14 -0.15", "15 0.08", "16 -0.15", "17 0.32", "18 0.08", "19 -0.15", "2 -0.36", "21 0.56", "22 0.46", "23 0.05", "24 -0.15", "25 -0.14", "26 -0.15", "27 0.19", "28 -0.15", "29 0.14", "3 -0.36", "34 0.15", "37 0.15", "38 0.15", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "5 -0.66", "6 0.58", "7 -0.71", "8 -0.42", "9 -0.23" } }, { 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 { 76, 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", "3 7 9 22 cation", "5 2 3 15 18 21 rings", "5 6 7 8 9 22 rings", "6 11 14 15 16 18 19 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 29, 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 } } }