PC-Compounds ::= { { id { id cid 67997862 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18 }, aid2 { 19, 34, 16, 9, 16, 29, 5, 6, 8, 7, 10, 11, 20, 12, 21, 13, 22, 14, 15, 23, 24, 25, 12, 26, 27, 16, 28, 17, 30, 18, 31, 19, 32, 19, 33 }, order { single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 8, ltop 4, lbottom 22, right 13, rtop 16, rbottom 28, parity any, 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 }, conformers { { x { { 69648, 10, -4 }, { 6354, 10, -4 }, { 14425, 10, -4 }, { -33726, 10, -4 }, { -4289, 10, -3 }, { -3767, 10, -3 }, { -55999, 10, -4 }, { -19958, 10, -4 }, { 28477, 10, -4 }, { -39017, 10, -4 }, { -50781, 10, -4 }, { -59946, 10, -4 }, { -9008, 10, -4 }, { 36901, 10, -4 }, { 33888, 10, -4 }, { 4695, 10, -4 }, { 50736, 10, -4 }, { 47723, 10, -4 }, { 56147, 10, -4 }, { -30707, 10, -4 }, { -63276, 10, -4 }, { -18882, 10, -4 }, { -30539, 10, -4 }, { -36386, 10, -4 }, { -472, 10, -2 }, { -53857, 10, -4 }, { -70154, 10, -4 }, { -9961, 10, -4 }, { 11384, 10, -4 }, { 32815, 10, -4 }, { 28034, 10, -4 }, { 57248, 10, -4 }, { 51828, 10, -4 }, { 71631, 10, -4 } }, y { { -1407, 10, -4 }, { -13514, 10, -4 }, { 5232, 10, -4 }, { -146, 10, -4 }, { -8215, 10, -4 }, { 1231, 10, -3 }, { -3828, 10, -4 }, { -4438, 10, -4 }, { 3538, 10, -4 }, { -21618, 10, -4 }, { 16697, 10, -4 }, { 8629, 10, -4 }, { 2174, 10, -4 }, { 1293, 10, -3 }, { -752, 10, -3 }, { -311, 10, -3 }, { 11265, 10, -4 }, { -9185, 10, -4 }, { 206, 10, -4 }, { 18746, 10, -4 }, { -9983, 10, -4 }, { -13809, 10, -4 }, { -20734, 10, -4 }, { -28412, 10, -4 }, { -26277, 10, -4 }, { 26391, 10, -4 }, { 12045, 10, -4 }, { 11468, 10, -4 }, { 13575, 10, -4 }, { 21592, 10, -4 }, { -15206, 10, -4 }, { 18615, 10, -4 }, { -17838, 10, -4 }, { -9571, 10, -4 } }, z { { -17, 10, -4 }, { 9164, 10, -4 }, { -2443, 10, -4 }, { 2349, 10, -4 }, { -4393, 10, -4 }, { 7233, 10, -4 }, { -6252, 10, -4 }, { 4443, 10, -4 }, { -1831, 10, -4 }, { -9764, 10, -4 }, { 5373, 10, -4 }, { -1369, 10, -4 }, { 105, 10, -4 }, { -7781, 10, -4 }, { 4728, 10, -4 }, { 2907, 10, -4 }, { -7173, 10, -4 }, { 5336, 10, -4 }, { -614, 10, -4 }, { 1256, 10, -3 }, { -11475, 10, -4 }, { 9854, 10, -4 }, { -16639, 10, -4 }, { -159, 10, -3 }, { -15365, 10, -4 }, { 9184, 10, -4 }, { -2812, 10, -4 }, { -5426, 10, -4 }, { -7418, 10, -4 }, { -12921, 10, -4 }, { 957, 10, -3 }, { -11825, 10, -4 }, { 10474, 10, -4 }, { 4885, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040D90A600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 574911, 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 { 25372, 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 { "10595046 47 18411418444457191303", "10912923 1 18408038515659199506", "11089746 13 18408041827601418880", "11287383 113 16845570950298479192", "11315181 36 16845291657460534705", "12091667 2 18412829092369633275", "12107183 9 17689997830071312969", "12236239 1 18410292514469720775", "13167372 99 18261392196119252416", "13167823 11 18411698811338004111", "13533116 47 16370995270868499160", "13631057 29 18337669836861535099", "1420 363 14692573229688638021", "14251764 18 18333167272325927368", "14528608 73 18410012165001301556", "15183329 4 18407758127314443796", "15788980 27 18411420622169231635", "17834072 33 18411980286298474669", "17844677 252 17703791456897853593", "19489759 90 17704072885051715297", "20281389 69 18113054935000955205", "21033648 29 15792000225429561037", "21267235 1 18342176717927782811", "220451 1 18413111653783308570", "23081809 10 18260548952531421654", "23402539 116 18413387644039199164", "23402655 69 18409729564548123371", "23536379 177 18413671296717192682", "23557571 272 17060349487128208889", "23559900 14 17917982919348353489", "29717793 49 18342182155160960766", "300161 21 18409444791025804570", "3004659 81 18342178822171880438", "335352 9 18114185238156306182", "34797466 226 17203334454396520229", "3545911 37 18273215288087138771", "4073 2 17968101975220913250", "4214541 1 18342738529071201513", "42788 4 18408604764126443833", "4325135 7 18410854352079379743", "5104073 3 17604151553411138440", "542803 24 18334013891219365625", "559249 180 18342454842007362335", "59755656 215 17988649549710091678", "59755656 520 17458062681564928491", "67856867 119 18341330110263214632", "7495541 125 17489021668995951880" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37429, 10, -2 }, { 1747, 10, -2 }, { 153, 10, -2 }, { 88, 10, -2 }, { 753, 10, -2 }, { 2, 10, -1 }, { 3, 10, -2 }, { -218, 10, -2 }, { 176, 10, -2 }, { -149, 10, -2 }, { 14, 10, -2 }, { -8, 10, -2 }, { 6, 10, -2 }, { -161, 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 { 798617, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2079, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 9, 17, 12, 8, 5, 13, 11, 16, 1, 14, 15, 10, 7, 3, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.53", "10 0.14", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.62", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 0.03", "5 -0.14", "6 -0.15", "7 -0.15", "8 -0.18", "9 0.12" } }, { 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 { 4, 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 { "5", "1 1 donor", "1 2 acceptor", "1 3 donor", "6 4 5 6 7 11 12 rings", "6 9 14 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 14 } } }