PC-Compounds ::= { { id { id cid 9570327 }, 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 { o, o, o, o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value -1 }, { aid 8, value -1 }, { aid 10, value 1 }, { aid 12, value 1 }, { aid 14, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 11, 11, 12, 13, 14, 15, 15, 15, 16, 17, 18, 18, 19, 20, 22, 22, 23, 23, 24, 25, 26 }, aid2 { 16, 33, 22, 24, 21, 10, 10, 12, 12, 14, 14, 17, 13, 21, 29, 19, 26, 24, 16, 18, 21, 17, 20, 19, 27, 20, 28, 23, 26, 25, 30, 25, 31, 32 }, order { single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 13, ltop -1, lbottom 11, right 26, rtop 32, rbottom 22, parity opposite, 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 }, conformers { { x { { -30741, 10, -4 }, { 48827, 10, -4 }, { -6702, 10, -4 }, { -66705, 10, -4 }, { -54784, 10, -4 }, { -24715, 10, -4 }, { -46196, 10, -4 }, { 83673, 10, -4 }, { 70486, 10, -4 }, { -55793, 10, -4 }, { 3699, 10, -4 }, { -34997, 10, -4 }, { 16058, 10, -4 }, { 72029, 10, -4 }, { -20527, 10, -4 }, { -31819, 10, -4 }, { -44165, 10, -4 }, { -2158, 10, -3 }, { -33927, 10, -4 }, { -45219, 10, -4 }, { -7531, 10, -4 }, { 39647, 10, -4 }, { 45223, 10, -4 }, { 6087, 10, -3 }, { 59194, 10, -4 }, { 25695, 10, -4 }, { -12877, 10, -4 }, { -54831, 10, -4 }, { 3129, 10, -4 }, { 40128, 10, -4 }, { 67019, 10, -4 }, { 23793, 10, -4 }, { -21459, 10, -4 } }, y { { 2533, 10, -3 }, { -5123, 10, -4 }, { 21729, 10, -4 }, { 7271, 10, -4 }, { 25684, 10, -4 }, { -36864, 10, -4 }, { -35517, 10, -4 }, { -2229, 10, -4 }, { -18619, 10, -4 }, { 13214, 10, -4 }, { 2839, 10, -4 }, { -30142, 10, -4 }, { 8057, 10, -4 }, { -6929, 10, -4 }, { 4066, 10, -4 }, { 11748, 10, -4 }, { 5551, 10, -4 }, { -9813, 10, -4 }, { -1601, 10, -3 }, { -8328, 10, -4 }, { 10318, 10, -4 }, { 3953, 10, -4 }, { 15466, 10, -4 }, { 792, 10, -4 }, { 13465, 10, -4 }, { 93, 10, -4 }, { -15808, 10, -4 }, { -13191, 10, -4 }, { -6347, 10, -4 }, { 24287, 10, -4 }, { 20441, 10, -4 }, { -10045, 10, -4 }, { 28116, 10, -4 } }, z { { -1234, 10, -4 }, { -3024, 10, -4 }, { 9395, 10, -4 }, { -684, 10, -3 }, { -5979, 10, -4 }, { 4928, 10, -4 }, { 61, 10, -3 }, { -2517, 10, -4 }, { -8791, 10, -4 }, { -5179, 10, -4 }, { 974, 10, -4 }, { 2376, 10, -4 }, { 2823, 10, -4 }, { -4169, 10, -4 }, { 2481, 10, -4 }, { -355, 10, -4 }, { -2283, 10, -4 }, { 3389, 10, -4 }, { 146, 10, -3 }, { -1376, 10, -4 }, { 4531, 10, -4 }, { 757, 10, -4 }, { 5242, 10, -4 }, { -884, 10, -4 }, { 4195, 10, -4 }, { -529, 10, -4 }, { 5922, 10, -4 }, { -2875, 10, -4 }, { -3306, 10, -4 }, { 8847, 10, -4 }, { 6833, 10, -4 }, { -452, 10, -3 }, { -862, 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 "0092081700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 733826, 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 { 81467, 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 { "10165383 225 18336825291988712853", "10369192 42 13623530138844723395", "10411042 1 18048598424646187243", "10835480 77 18342733065915668480", "11045977 3 18272646883151127616", "11315181 36 17561083613640779704", "11524674 6 17632574954974719847", "11719270 70 18060134298670197462", "11796584 16 18411418406477978874", "12643181 29 18411133632729007922", "12788726 201 17917144971266119745", "13533116 47 17313657145542289448", "13540713 4 18126270081820614545", "14461889 52 18198334243200700224", "15183329 4 18409165472692402016", "15230672 131 18262513685269022066", "15927050 60 18410568462779245579", "17844677 252 18339087081220926464", "21267235 1 18335142038016492475", "21315759 40 14045740418210456868", "21315764 119 18336830801676911924", "21623969 137 17418383502089704054", "220451 1 17821442448507967456", "23559900 14 18341886445808803513", "23576562 1 17750226067282067277", "249057 3 18186801387636722965", "3004659 81 18407757032804996520", "335352 9 18410289212500051333", "3545911 37 18409165489434752200", "4073 2 18261114119099645482", "4214541 1 18410011052452096416", "44802255 64 17167850943111632455", "5104073 3 18131634500230927728", "559249 180 18408603673379070819", "58902169 19 17603874407929871006", "59755656 215 18339081493426068646", "59755656 520 18259980453264229439" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45734, 10, -2 }, { 2049, 10, -2 }, { 304, 10, -2 }, { 72, 10, -2 }, { 3296, 10, -2 }, { 253, 10, -2 }, { -1, 10, -2 }, { 187, 10, -2 }, { 435, 10, -2 }, { -539, 10, -2 }, { -23, 10, -2 }, { 6, 10, -2 }, { -6, 10, -2 }, { 172, 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 { 993006, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2492, 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 { 3, 6, 8, 14, 5, 10, 9, 13, 11, 1, 12, 4, 2, 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 { "33", "1 -0.53", "10 0.91", "11 -0.37", "12 0.91", "13 -0.51", "14 0.96", "15 0.09", "16 0.08", "17 0.13", "18 -0.15", "19 0.13", "2 -0.28", "20 -0.15", "21 0.54", "22 0.05", "23 -0.15", "24 0.22", "25 -0.15", "26 0.47", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.06", "33 0.45", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.52", "8 -0.52", "9 -0.52" } }, { 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 { 7, 10, 0 } }, { 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 { "16", "1 1 donor", "1 11 donor", "1 13 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 acceptor", "1 8 anion", "1 9 acceptor", "5 2 22 23 24 25 rings", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 26, 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 13 } } }