PC-Compounds ::= { { id { id cid 2032746 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 4, 10, 13, 14, 15, 8, 9, 8, 15, 9, 34, 9, 12, 15, 11, 11, 19, 25, 13, 26, 17, 16, 18, 20, 21, 18, 27, 28, 29, 30, 31, 22, 32, 23, 33, 24, 35, 24, 36, 37 }, order { single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 15, right 12, rtop 13, 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 }, conformers { { x { { -33083, 10, -4 }, { 1769, 10, -3 }, { -26546, 10, -4 }, { -29344, 10, -4 }, { -39408, 10, -4 }, { -6947, 10, -4 }, { -15467, 10, -4 }, { -39841, 10, -4 }, { -16722, 10, -4 }, { -46528, 10, -4 }, { -51537, 10, -4 }, { -3866, 10, -4 }, { 8492, 10, -4 }, { 27894, 10, -4 }, { -27522, 10, -4 }, { 39007, 10, -4 }, { 12323, 10, -4 }, { 25076, 10, -4 }, { -53774, 10, -4 }, { 50058, 10, -4 }, { 38865, 10, -4 }, { 60857, 10, -4 }, { 49664, 10, -4 }, { 6066, 10, -3 }, { -61329, 10, -4 }, { -3239, 10, -4 }, { 6832, 10, -4 }, { 31312, 10, -4 }, { -48858, 10, -4 }, { -53883, 10, -4 }, { -64148, 10, -4 }, { 50519, 10, -4 }, { 30484, 10, -4 }, { -10227, 10, -4 }, { 6942, 10, -3 }, { 49516, 10, -4 }, { 69067, 10, -4 } }, y { { 19212, 10, -4 }, { -8136, 10, -4 }, { -30979, 10, -4 }, { 6378, 10, -4 }, { -12194, 10, -4 }, { 8124, 10, -4 }, { -12536, 10, -4 }, { -5, 10, -3 }, { 1689, 10, -4 }, { 19694, 10, -4 }, { 8692, 10, -4 }, { -19123, 10, -4 }, { -14366, 10, -4 }, { -5058, 10, -4 }, { -19435, 10, -4 }, { 1756, 10, -4 }, { -1545, 10, -3 }, { -9347, 10, -4 }, { 32409, 10, -4 }, { 5401, 10, -4 }, { 4806, 10, -4 }, { 12031, 10, -4 }, { 11435, 10, -4 }, { 15048, 10, -4 }, { 6631, 10, -4 }, { -29324, 10, -4 }, { -19989, 10, -4 }, { -8287, 10, -4 }, { 40691, 10, -4 }, { 34629, 10, -4 }, { 31914, 10, -4 }, { 3197, 10, -4 }, { 2164, 10, -4 }, { 17504, 10, -4 }, { 14846, 10, -4 }, { 13789, 10, -4 }, { 20209, 10, -4 } }, z { { 522, 10, -3 }, { -208, 10, -3 }, { -11858, 10, -4 }, { 1513, 10, -4 }, { -8752, 10, -4 }, { 9239, 10, -4 }, { -1345, 10, -4 }, { -4251, 10, -4 }, { 3695, 10, -4 }, { 1156, 10, -4 }, { -4616, 10, -4 }, { -21, 10, -3 }, { 5488, 10, -4 }, { 6352, 10, -4 }, { -7765, 10, -4 }, { 341, 10, -4 }, { 18482, 10, -4 }, { 19114, 10, -4 }, { 3712, 10, -4 }, { 8096, 10, -4 }, { -13307, 10, -4 }, { 2264, 10, -4 }, { -19138, 10, -4 }, { -11351, 10, -4 }, { -8494, 10, -4 }, { -3946, 10, -4 }, { 26612, 10, -4 }, { 27879, 10, -4 }, { -1485, 10, -4 }, { 14428, 10, -4 }, { 249, 10, -4 }, { 18731, 10, -4 }, { -1971, 10, -3 }, { 11793, 10, -4 }, { 8323, 10, -4 }, { -2974, 10, -3 }, { -15892, 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 "001F046A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 723523, 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 { 45804, 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 { "10411042 1 17765144356748766815", "10498660 4 18202563964693815072", "10554248 39 18050267203769920757", "10670039 82 18411980256460804052", "11049842 53 18056465171721948298", "12236239 1 18260259763777947906", "12390115 104 17988650649596064241", "12616971 3 17895184494386164738", "12633257 1 14490768887307500484", "12895836 83 18342176648559563713", "12895837 130 18336556031028586740", "13075007 39 13407082526422116134", "13540713 5 18265031596908782515", "13631057 29 17678457687267029515", "14251764 38 18122062280685796504", "14341114 328 18040432191933044104", "14739800 52 18267563854266040512", "14790565 3 18127695916252430209", "14840074 17 17822298971928904245", "14848178 5 10447922837113623876", "15163728 17 18341623572488133719", "15183329 4 16988852644051633714", "15342168 16 17603873303501062302", "15575132 122 18263082128749372133", "15806764 133 17346312768976658587", "17134984 74 14189276150399273908", "1768 23 17896058631752851540", "1813 80 12391245941206795848", "18222031 100 12031789145894148898", "19427546 20 18409723002793007639", "19784866 240 11887954354188467889", "20511986 3 18187631505724765148", "21315764 119 18201450125529718206", "21756936 100 18114751528887415250", "22122407 14 16588292891546757629", "22393880 68 18201150052833237344", "22620623 9 17488729194856357887", "22950370 63 11239729582432365584", "23559900 14 17915453887627670606", "25147074 1 18261374651225438370", "255183 451 17194588024936439927", "270888 7 18334859376875070501", "2838139 119 18408886274154223144", "3004659 81 18270117903860985378", "312425 54 12180109956844955268", "3472631 163 18411139125543851924", "34797466 226 17489587917431820496", "38570 142 18041858220213258158", "4340502 62 16660373541069558297", "445580 204 18335424595262190820", "46194498 28 17059206137016740080", "474 4 17748825233058445098", "5104073 3 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software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2434, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 6, 1, 5, 3, 4 } } } } }, 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 -0.06", "10 -0.06", "11 -0.14", "12 -0.11", "13 0.09", "14 0.09", "15 0.77", "16 0.05", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "4 -0.12", "5 -0.66", "6 -0.85", "7 0.03", "8 0.49", "9 0.49" } }, { 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 { 22, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "3 4 6 9 cation", "5 1 4 8 10 11 rings", "5 2 13 14 17 18 rings", "6 16 20 21 22 23 24 rings", "6 4 5 7 8 9 15 rings" } } }, count { heavy-atom 24, 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 } } }