PC-Compounds ::= { { id { id cid 666 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 5, 6, 8, 9, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20 }, aid2 { 3, 4, 5, 7, 4, 8, 9, 10, 19, 31, 21, 32, 33, 16, 18, 25, 17, 20, 18, 22, 28, 21, 22, 22, 29, 30, 17, 23, 24, 19, 20, 26, 27, 21 }, order { single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -32267, 10, -4 }, { -45269, 10, -4 }, { -17279, 10, -4 }, { -4126, 10, -3 }, { -3157, 10, -3 }, { 33971, 10, -4 }, { -37469, 10, -4 }, { -55699, 10, -4 }, { -54664, 10, -4 }, { -33629, 10, -4 }, { 16992, 10, -4 }, { 12373, 10, -4 }, { 40389, 10, -4 }, { 48927, 10, -4 }, { 6287, 10, -3 }, { 3371, 10, -4 }, { 2377, 10, -4 }, { 27446, 10, -4 }, { -11325, 10, -4 }, { 24835, 10, -4 }, { 36241, 10, -4 }, { 5064, 10, -3 }, { -3011, 10, -4 }, { -281, 10, -4 }, { 19187, 10, -4 }, { -17217, 10, -4 }, { -10398, 10, -4 }, { 42011, 10, -4 }, { 63948, 10, -4 }, { 71212, 10, -4 }, { -27672, 10, -4 }, { -59002, 10, -4 }, { -57778, 10, -4 } }, y { { -1447, 10, -3 }, { 11454, 10, -4 }, { -8249, 10, -4 }, { -3848, 10, -4 }, { -27218, 10, -4 }, { -24508, 10, -4 }, { -17601, 10, -4 }, { 15136, 10, -4 }, { 10112, 10, -4 }, { 20814, 10, -4 }, { 19156, 10, -4 }, { -7782, 10, -4 }, { 13961, 10, -4 }, { -7899, 10, -4 }, { 10287, 10, -4 }, { 15416, 10, -4 }, { 523, 10, -4 }, { 10217, 10, -4 }, { -4909, 10, -4 }, { -2775, 10, -4 }, { -12654, 10, -4 }, { 4836, 10, -4 }, { 1788, 10, -3 }, { 20839, 10, -4 }, { 2886, 10, -3 }, { 2639, 10, -4 }, { -13823, 10, -4 }, { 23789, 10, -4 }, { 20208, 10, -4 }, { 4535, 10, -4 }, { -35593, 10, -4 }, { 24344, 10, -4 }, { 1827, 10, -3 } }, z { { -4194, 10, -4 }, { 733, 10, -4 }, { -3768, 10, -4 }, { 4034, 10, -4 }, { 5743, 10, -4 }, { 4241, 10, -4 }, { -17923, 10, -4 }, { 12518, 10, -4 }, { -1235, 10, -3 }, { -663, 10, -4 }, { -107, 10, -4 }, { 5101, 10, -4 }, { -3131, 10, -4 }, { -957, 10, -4 }, { -6264, 10, -4 }, { 2671, 10, -4 }, { 5359, 10, -4 }, { -371, 10, -4 }, { 8534, 10, -4 }, { 2198, 10, -4 }, { 1929, 10, -4 }, { -3334, 10, -4 }, { -5873, 10, -4 }, { 11447, 10, -4 }, { -2068, 10, -4 }, { 138, 10, -2 }, { 14808, 10, -4 }, { -5017, 10, -4 }, { -8064, 10, -4 }, { -6703, 10, -4 }, { 2445, 10, -4 }, { 13231, 10, -4 }, { -16818, 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 "0000029A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 44205, 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 { 76364, 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 { "10906281 52 18114759213026967240", "11796584 16 17489593363592647102", "12107183 9 17834395622726723507", "12236239 1 18272936020465298410", "12788726 201 17702669839136981649", "13167823 11 18342457075226643990", "14251764 18 18343022190465743337", "14848160 23 13110955423215478709", "15183329 4 18412540994537475989", "15788980 27 18060420248016035710", "1601671 61 18410292514949970060", "17349148 13 12679455417646763425", "17834072 33 18413108377044956592", "17834072 8 18413669106379025181", "17844677 252 18265623254174884681", "18186145 218 17603297172155872619", "18222031 100 14549016581109570522", "19489759 90 15841555145953166393", "200 152 18343023332716171042", "20621476 66 18200602401986153041", "20645477 70 18339645538622712350", "21421861 104 17823409401848642050", "21637258 2 15841283554297480348", "21709351 56 18340486776322912764", "221490 88 18265337389762657816", "23402539 116 18408885161530528396", "23402655 69 18411700989170831002", "23559900 14 18272083937587807832", "29717793 49 17775011150799157852", "300161 21 18410849967134119626", "3004659 81 18261956250559672874", "3545911 37 18409169926309906017", "4214541 1 18410857676689976275", "5104073 3 18409727391342015402", "543358 83 18409450263231072570", "58051976 100 18412825815246211429", "59755656 520 16877664569252533643", "633830 44 17822007622869559987", "7495541 125 12468648243470450846" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38859, 10, -2 }, { 1358, 10, -2 }, { 234, 10, -2 }, { 95, 10, -2 }, { 26, 10, -2 }, { 65, 10, -2 }, { 18, 10, -2 }, { -279, 10, -2 }, { 215, 10, -2 }, { -123, 10, -2 }, { -4, 10, -2 }, { -107, 10, -2 }, { 14, 10, -2 }, { -96, 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 { 786058, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2273, 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, 23, 28, 16, 8, 30, 15, 18, 25, 26, 24, 10, 6, 32, 14, 22, 21, 4, 17, 3, 31, 29, 13, 5, 27, 11, 9, 20, 2, 12, 19, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.51", "10 -0.7", "11 -0.87", "12 -0.62", "13 -0.55", "14 -0.66", "15 -0.85", "16 0.43", "17 0.33", "18 0.2", "19 0.34", "2 1.51", "20 0.19", "21 0.77", "22 0.55", "25 0.4", "28 0.4", "29 0.4", "3 -0.55", "30 0.4", "31 0.5", "32 0.5", "33 0.5", "4 -0.54", "5 -0.77", "6 -0.57", "7 -0.7", "8 -0.77", "9 -0.77" } }, { 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 { 54, 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 { "15", "1 10 acceptor", "1 11 cation", "1 11 donor", "1 12 acceptor", "1 13 donor", "1 14 donor", "1 15 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 2 8 9 10 anion", "6 11 12 16 17 18 20 rings", "6 13 14 18 20 21 22 rings" } } }, count { heavy-atom 22, 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 33 } } }