PC-Compounds ::= { { id { id cid 31677 }, 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 { cl, o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21 }, aid2 { 20, 10, 14, 16, 5, 10, 16, 6, 7, 8, 11, 9, 12, 18, 22, 23, 19, 24, 25, 26, 27, 15, 28, 15, 29, 14, 17, 30, 31, 32, 33, 34, 20, 21, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, 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, single, 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 }, conformers { { x { { 15221, 10, -4 }, { -19521, 10, -4 }, { -5438, 10, -4 }, { 3739, 10, -4 }, { 14611, 10, -4 }, { 14074, 10, -4 }, { 25621, 10, -4 }, { 2416, 10, -4 }, { 26491, 10, -4 }, { -7756, 10, -4 }, { 24547, 10, -4 }, { 36093, 10, -4 }, { -43104, 10, -4 }, { -30954, 10, -4 }, { 35556, 10, -4 }, { 3806, 10, -4 }, { -55822, 10, -4 }, { -8527, 10, -4 }, { 20394, 10, -4 }, { 16552, 10, -4 }, { -67998, 10, -4 }, { 5733, 10, -4 }, { -1789, 10, -4 }, { 21728, 10, -4 }, { 37011, 10, -4 }, { -8852, 10, -4 }, { -6007, 10, -4 }, { 24258, 10, -4 }, { 44726, 10, -4 }, { -41365, 10, -4 }, { -44226, 10, -4 }, { -32438, 10, -4 }, { -2942, 10, -3 }, { 43704, 10, -4 }, { -54772, 10, -4 }, { -57407, 10, -4 }, { -527, 10, -3 }, { -17578, 10, -4 }, { -11112, 10, -4 }, { 9798, 10, -4 }, { 21317, 10, -4 }, { 25537, 10, -4 }, { 25088, 10, -4 }, { 18402, 10, -4 }, { -69521, 10, -4 }, { -76989, 10, -4 }, { -66877, 10, -4 } }, y { { 39042, 10, -4 }, { 1954, 10, -4 }, { 27099, 10, -4 }, { 6015, 10, -4 }, { -3245, 10, -4 }, { -11913, 10, -4 }, { -3489, 10, -4 }, { -11893, 10, -4 }, { 5677, 10, -4 }, { 1006, 10, -4 }, { -20822, 10, -4 }, { -12396, 10, -4 }, { -1587, 10, -4 }, { -2887, 10, -4 }, { -21062, 10, -4 }, { 18998, 10, -4 }, { -6477, 10, -4 }, { -21568, 10, -4 }, { -462, 10, -4 }, { 22773, 10, -4 }, { -4761, 10, -4 }, { -14582, 10, -4 }, { -1837, 10, -4 }, { 15332, 10, -4 }, { 8111, 10, -4 }, { 7584, 10, -4 }, { -9286, 10, -4 }, { -2765, 10, -3 }, { -12716, 10, -4 }, { -723, 10, -3 }, { 8893, 10, -4 }, { 2974, 10, -4 }, { -13388, 10, -4 }, { -28007, 10, -4 }, { -17054, 10, -4 }, { -91, 10, -3 }, { -31908, 10, -4 }, { -19996, 10, -4 }, { -20777, 10, -4 }, { -2799, 10, -4 }, { 6496, 10, -4 }, { -9738, 10, -4 }, { 22905, 10, -4 }, { 15913, 10, -4 }, { 5769, 10, -4 }, { -8341, 10, -4 }, { -10447, 10, -4 } }, z { { -17518, 10, -4 }, { 2304, 10, -4 }, { -2144, 10, -4 }, { 2519, 10, -4 }, { 8, 10, -3 }, { -10837, 10, -4 }, { 8642, 10, -4 }, { -20188, 10, -4 }, { 20415, 10, -4 }, { 10298, 10, -4 }, { -13189, 10, -4 }, { 6288, 10, -4 }, { 139, 10, -4 }, { 9215, 10, -4 }, { -4627, 10, -4 }, { -3143, 10, -4 }, { 7011, 10, -4 }, { -15797, 10, -4 }, { 32976, 10, -4 }, { -10516, 10, -4 }, { -1928, 10, -4 }, { -30302, 10, -4 }, { -21257, 10, -4 }, { 18441, 10, -4 }, { 22398, 10, -4 }, { 18993, 10, -4 }, { 13614, 10, -4 }, { -21641, 10, -4 }, { 12883, 10, -4 }, { -9108, 10, -4 }, { -2915, 10, -4 }, { 1836, 10, -3 }, { 11964, 10, -4 }, { -6454, 10, -4 }, { 9693, 10, -4 }, { 16322, 10, -4 }, { -17433, 10, -4 }, { -21749, 10, -4 }, { -5247, 10, -4 }, { 31698, 10, -4 }, { 41378, 10, -4 }, { 35717, 10, -4 }, { -3722, 10, -4 }, { -18807, 10, -4 }, { -4505, 10, -4 }, { 3185, 10, -4 }, { -11214, 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 "00007BBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 646364, 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 { 30448, 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 { "12617007 42 18335990804446462457", "13140716 1 17345168156398739706", "14817 1 14148579763617311984", "14863182 85 17060072418946024631", "16945 1 17917418784274173230", "17492 54 18049760491923309180", "1813 80 18336835190605961149", "18222031 100 18341341002357968511", "20369508 70 17676200291009938033", "20600515 1 18261106344523271656", "20645477 70 18260835951131474121", "21033648 29 18058710426273623113", "23419403 2 17915161434882758640", "23557571 272 18340484457489017697", "23558518 356 13249102582239906795", "23559900 14 18335427897817605003", "2748010 2 17412452538674390374", "31174 14 17632005356575161890", "3286 77 17560521690126532818", "3411729 13 17969506093981555917", "59554788 62 18127382662732944678", "81228 2 17975711497164174297", "9841814 1 17967811660974751497", "9971528 1 18413388731193445849" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41732, 10, -2 }, { 894, 10, -2 }, { 307, 10, -2 }, { 223, 10, -2 }, { 2269, 10, -2 }, { 352, 10, -2 }, { -126, 10, -2 }, { -395, 10, -2 }, { -194, 10, -2 }, { -299, 10, -2 }, { 254, 10, -2 }, { -204, 10, -2 }, { -13, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 821492, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2508, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 23, 13, 5, 22, 11, 18, 4, 12, 17, 20, 21, 6, 2, 15, 7, 19, 10, 9, 8, 16, 14, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.29", "10 0.58", "11 -0.15", "12 -0.15", "14 0.28", "15 -0.15", "16 0.57", "2 -0.56", "20 0.35", "28 0.15", "29 0.15", "3 -0.57", "34 0.15", "4 -0.48", "5 0.12", "6 -0.14", "7 -0.14", "8 0.14", "9 0.14" } }, { 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 { 1, 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 { "6", "1 18 hydrophobe", "1 19 hydrophobe", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "6 5 6 7 11 12 15 rings" } } }, count { heavy-atom 21, 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 } } }