PC-Compounds ::= { { id { id cid 647027 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 9, 18, 4, 6, 20, 4, 7, 21, 9, 19, 6, 7, 8, 10, 11, 12, 13, 16, 14, 22, 15, 23, 14, 24, 15, 25, 26, 27, 17, 28, 18, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 29697, 10, -4 }, { 6196, 10, -4 }, { 6196, 10, -4 }, { 13152, 10, -4 }, { -14587, 10, -4 }, { -76, 10, -2 }, { -76, 10, -2 }, { -28604, 10, -4 }, { 27701, 10, -4 }, { -14618, 10, -4 }, { -14614, 10, -4 }, { -35386, 10, -4 }, { -35382, 10, -4 }, { -28418, 10, -4 }, { -28412, 10, -4 }, { 39476, 10, -4 }, { 49633, 10, -4 }, { 43171, 10, -4 }, { 13316, 10, -4 }, { 10849, 10, -4 }, { 10846, 10, -4 }, { -9347, 10, -4 }, { -9344, 10, -4 }, { -46148, 10, -4 }, { -46143, 10, -4 }, { -33743, 10, -4 }, { -33735, 10, -4 }, { 40727, 10, -4 }, { 60325, 10, -4 }, { 4654, 10, -3 } }, y { { -1, 10, -3 }, { 12292, 10, -4 }, { -12291, 10, -4 }, { 5, 10, -4 }, { -1, 10, -4 }, { 1218, 10, -3 }, { -1218, 10, -3 }, { -1, 10, -4 }, { 5, 10, -4 }, { 24233, 10, -4 }, { -24235, 10, -4 }, { 12225, 10, -4 }, { -12228, 10, -4 }, { 24263, 10, -4 }, { -24264, 10, -4 }, { 14, 10, -4 }, { 2, 10, -4 }, { -11, 10, -4 }, { 16, 10, -4 }, { 21197, 10, -4 }, { -21193, 10, -4 }, { 33734, 10, -4 }, { -33735, 10, -4 }, { 1248, 10, -3 }, { -12484, 10, -4 }, { 33684, 10, -4 }, { -33685, 10, -4 }, { 26, 10, -4 }, { 5, 10, -4 }, { -22, 10, -4 } }, z { { -10487, 10, -4 }, { 3445, 10, -4 }, { 3469, 10, -4 }, { 7359, 10, -4 }, { 784, 10, -4 }, { 1716, 10, -4 }, { 1733, 10, -4 }, { -1283, 10, -4 }, { 2875, 10, -4 }, { 386, 10, -4 }, { 397, 10, -4 }, { -2342, 10, -4 }, { -2352, 10, -4 }, { -154, 10, -3 }, { -1549, 10, -4 }, { 9749, 10, -4 }, { -108, 10, -4 }, { -1225, 10, -3 }, { 18345, 10, -4 }, { 4792, 10, -4 }, { 484, 10, -3 }, { 919, 10, -4 }, { 936, 10, -4 }, { -3911, 10, -4 }, { -3927, 10, -4 }, { -2468, 10, -4 }, { -2485, 10, -4 }, { 2048, 10, -3 }, { 1444, 10, -4 }, { -22514, 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 "0009DF7300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 581417, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 45798, 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 { "10062212 137 18187075144356482762", "10319926 262 18197752515539374474", "10411042 1 18050003591320425371", "10493431 412 18269845207723678993", "10498660 4 18409163286095462948", "10616163 171 18410856564236002406", "10967382 1 18267016151208882449", "11132069 177 18412824676874234072", "12173636 292 18266171725957393613", "12186901 62 18412549794667048118", "12236239 1 17749105587285840906", "12390115 104 18057054506096948657", "12403814 3 17386002841295813373", "12553582 1 18265325286893574891", "13140716 1 18266743669851439993", "13862211 1 18338792425153244507", "14386348 63 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16299488497701338533", "3268164 11 18412254047545596716", "4175511 318 18041272188873401925", "4214541 1 18410855439281118304", "474 4 17240208724865781890", "5104073 3 18411696604310059040", "559249 180 18263358097778267802", "573450 72 18261380131993559082", "67856867 119 18188488099294350116", "77492 1 17676201368993851602", "9709674 26 18271811198690452694" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3546, 10, -1 }, { 826, 10, -2 }, { 245, 10, -2 }, { 85, 10, -2 }, { 949, 10, -2 }, { 0, 10, 0 }, { 9, 10, -2 }, { 0, 10, 0 }, { 124, 10, -2 }, { -35, 10, -1 }, { 3, 10, -2 }, { 76, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 803922, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1855, 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 "2010.05.05" }, value ivec { 1, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.28", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.01", "2 -0.87", "20 0.4", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.87", "30 0.15", "4 0.92", "6 0.1", "7 0.1", "9 -0.04" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 16, 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 1 acceptor", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "5 1 9 16 17 18 rings", "6 2 3 4 5 6 7 rings", "6 5 6 8 10 12 14 rings", "6 5 7 8 11 13 15 rings" } } }, count { heavy-atom 18, 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 } } }