PC-Compounds ::= { { id { id cid 70098838 }, 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 }, element { n, n, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 7, 9, 30, 7, 8, 14, 18, 12, 21, 17, 19, 7, 10, 26, 27, 9, 11, 13, 14, 28, 29, 12, 16, 15, 15, 31, 17, 32, 20, 33, 34, 19, 22, 23, 21, 35, 36, 24, 37, 25, 38, 25, 39, 40 }, order { single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, double, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 10299, 10, -4 }, { 7834, 10, -4 }, { -21986, 10, -4 }, { 4496, 10, -3 }, { -39304, 10, -4 }, { -7725, 10, -4 }, { 3358, 10, -4 }, { 18165, 10, -4 }, { 19878, 10, -4 }, { -20927, 10, -4 }, { 2672, 10, -3 }, { 36722, 10, -4 }, { 29609, 10, -4 }, { -26077, 10, -4 }, { 37907, 10, -4 }, { 25404, 10, -4 }, { -34613, 10, -4 }, { -26562, 10, -4 }, { -35332, 10, -4 }, { 33928, 10, -4 }, { 43429, 10, -4 }, { -22655, 10, -4 }, { -39872, 10, -4 }, { -27257, 10, -4 }, { -35903, 10, -4 }, { -4699, 10, -4 }, { -964, 10, -3 }, { -28539, 10, -4 }, { -19369, 10, -4 }, { 8675, 10, -4 }, { 30771, 10, -4 }, { 4558, 10, -3 }, { 17826, 10, -4 }, { -38011, 10, -4 }, { 33165, 10, -4 }, { 5035, 10, -3 }, { -15869, 10, -4 }, { -46659, 10, -4 }, { -24085, 10, -4 }, { -39561, 10, -4 } }, y { { -25362, 10, -4 }, { -13014, 10, -4 }, { -6821, 10, -4 }, { 16738, 10, -4 }, { 152, 10, -4 }, { -32306, 10, -4 }, { -23399, 10, -4 }, { -7994, 10, -4 }, { -15592, 10, -4 }, { -29954, 10, -4 }, { 3111, 10, -4 }, { 625, 10, -3 }, { -1282, 10, -3 }, { -15825, 10, -4 }, { -1773, 10, -4 }, { 11103, 10, -4 }, { -12388, 10, -4 }, { 5769, 10, -4 }, { 9301, 10, -4 }, { 21888, 10, -4 }, { 24248, 10, -4 }, { 15509, 10, -4 }, { 2244, 10, -3 }, { 28629, 10, -4 }, { 32109, 10, -4 }, { -42765, 10, -4 }, { -31041, 10, -4 }, { -37028, 10, -4 }, { -3213, 10, -3 }, { -32694, 10, -4 }, { -18879, 10, -4 }, { 542, 10, -4 }, { 8992, 10, -4 }, { -19478, 10, -4 }, { 28245, 10, -4 }, { 32559, 10, -4 }, { 12914, 10, -4 }, { 2531, 10, -3 }, { 36065, 10, -4 }, { 42295, 10, -4 } }, z { { -7769, 10, -4 }, { 10525, 10, -4 }, { -7826, 10, -4 }, { -263, 10, -3 }, { 12752, 10, -4 }, { 7744, 10, -4 }, { 3838, 10, -4 }, { 2902, 10, -4 }, { -8615, 10, -4 }, { 1, 10, -4 }, { 5043, 10, -4 }, { -4434, 10, -4 }, { -18173, 10, -4 }, { 1293, 10, -4 }, { -15764, 10, -4 }, { 16514, 10, -4 }, { 11436, 10, -4 }, { -6685, 10, -4 }, { 3735, 10, -4 }, { 18305, 10, -4 }, { 8543, 10, -4 }, { -15845, 10, -4 }, { 4607, 10, -4 }, { -14883, 10, -4 }, { -4613, 10, -4 }, { 6392, 10, -4 }, { 18479, 10, -4 }, { 3511, 10, -4 }, { -10645, 10, -4 }, { -14545, 10, -4 }, { -27088, 10, -4 }, { -23146, 10, -4 }, { 2401, 10, -3 }, { 18888, 10, -4 }, { 27048, 10, -4 }, { 9449, 10, -4 }, { -23947, 10, -4 }, { 12615, 10, -4 }, { -22129, 10, -4 }, { -375, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042D9F9600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 63305, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50922, 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 18192452787145458871", "10498660 4 18334008398241264767", "10670039 82 18188218692632020124", "11595378 159 17822566222079002930", "11720765 8 17484805918519923062", "12173636 292 18335702715642486239", "12596602 18 16226894513597816448", "128993 33 18337390414261389655", "13224815 77 18186518795672797629", "13402501 40 18270963577903641456", "13944108 23 17330563042361859013", "13965767 371 17677884626522035116", "14081887 123 18335696208302503623", "14251757 17 18273222992931608944", "14279260 333 17416429605597478028", "14347329 18 18337120085263246284", "14468879 13 18115027399185122801", "151778 21 17975701593307017633", "15961568 22 17617094050494241364", "17138139 8 13650210492941185204", "21095088 737 18338781374048846549", "21591340 35 17910100314088479640", "21860390 5 17116056003616017951", "21864079 5 18410849928400195125", "23503958 25 18335992994959015233", "23536364 44 17623315787611670998", "238 59 17987509312769553495", "25019877 29 15833689536168728494", "3187 122 17903071471427906795", "4371632 12 18197471010097946077", "469060 322 17971204861464392107", "508706 21 18410854408056431276", "5252454 2 18263089816444692093", "574716 61 14188736414838578224", "5895379 119 18116726295010867500", "6287921 2 18196102250658312900", "7399639 24 17842273963138105526", "7808743 9 18261684760959737764" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48958, 10, -2 }, { 92, 10, -1 }, { 404, 10, -2 }, { 164, 10, -2 }, { 165, 10, -2 }, { 23, 10, -2 }, { 13, 10, -2 }, { -691, 10, -2 }, { -41, 10, -2 }, { -21, 10, -1 }, { -14, 10, -2 }, { 81, 10, -2 }, { -46, 10, -2 }, { 249, 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 { 1115441, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2493, 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, 24, 12, 54, 18, 55, 44, 33, 20, 25, 31, 39, 53, 15, 3, 56, 28, 30, 32, 43, 42, 34, 49, 14, 57, 17, 23, 29, 26, 64, 13, 16, 8, 7, 46, 66, 22, 38, 1, 58, 27, 48, 65, 51, 59, 9, 19, 5, 6, 61, 11, 40, 37, 45, 62, 60, 36, 4, 52, 63, 47, 35, 21, 50, 41, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 0.03", "10 0.14", "12 0.31", "13 -0.15", "14 0.17", "15 -0.15", "16 -0.15", "17 0.16", "18 0.31", "19 0.31", "2 -0.57", "20 -0.15", "21 0.16", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.62", "30 0.27", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "5 -0.62", "6 0.18", "7 0.01", "8 0.23", "9 -0.15" } }, { 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 { 3, 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 { "10", "1 1 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 1 2 7 cation", "5 1 2 7 8 9 rings", "6 18 19 22 23 24 25 rings", "6 3 5 14 17 18 19 rings", "6 4 11 12 16 20 21 rings", "6 8 9 11 12 13 15 rings" } } }, count { heavy-atom 25, 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 52 } } }