PC-Compounds ::= { { id { id cid 68976549 }, 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, 48 }, element { o, o, n, n, n, n, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 27, 27, 28 }, aid2 { 12, 22, 9, 12, 35, 13, 22, 38, 16, 46, 47, 26, 28, 10, 11, 12, 14, 15, 18, 16, 19, 14, 29, 15, 30, 17, 31, 32, 33, 34, 20, 24, 26, 21, 36, 23, 37, 25, 39, 22, 40, 25, 41, 27, 42, 43, 44, 28, 45, 48 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 8, lbottom 36, right 21, rtop 22, rbottom 40, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 43207, 10, -4 }, { -4359, 10, -3 }, { 46421, 10, -4 }, { -49691, 10, -4 }, { 58583, 10, -4 }, { -7995, 10, -3 }, { 24755, 10, -4 }, { -2253, 10, -4 }, { 60161, 10, -4 }, { 20576, 10, -4 }, { 1543, 10, -3 }, { 38839, 10, -4 }, { -64008, 10, -4 }, { 7073, 10, -4 }, { 1927, 10, -4 }, { 66099, 10, -4 }, { -70204, 10, -4 }, { -1652, 10, -3 }, { 67771, 10, -4 }, { 79648, 10, -4 }, { -26591, 10, -4 }, { -40686, 10, -4 }, { 8132, 10, -3 }, { -71987, 10, -4 }, { 87257, 10, -4 }, { -74318, 10, -4 }, { -77747, 10, -4 }, { -81522, 10, -4 }, { 27491, 10, -4 }, { 18471, 10, -4 }, { -68242, 10, -4 }, { -6617, 10, -3 }, { 4, 10, -1 }, { -4936, 10, -4 }, { 4154, 10, -3 }, { -18589, 10, -4 }, { 64001, 10, -4 }, { -46302, 10, -4 }, { 84406, 10, -4 }, { -25027, 10, -4 }, { 87262, 10, -4 }, { -68927, 10, -4 }, { 97807, 10, -4 }, { -73181, 10, -4 }, { -79233, 10, -4 }, { 63165, 10, -4 }, { 48824, 10, -4 }, { -86058, 10, -4 } }, y { { -18256, 10, -4 }, { -7975, 10, -4 }, { 1957, 10, -4 }, { -13353, 10, -4 }, { 25614, 10, -4 }, { 20072, 10, -4 }, { -8803, 10, -4 }, { -8636, 10, -4 }, { 4646, 10, -4 }, { -2167, 10, -4 }, { -15357, 10, -4 }, { -8919, 10, -4 }, { -13552, 10, -4 }, { -2084, 10, -4 }, { -15273, 10, -4 }, { 16218, 10, -4 }, { -86, 10, -4 }, { -8556, 10, -4 }, { -4491, 10, -4 }, { 18654, 10, -4 }, { -11018, 10, -4 }, { -1056, 10, -3 }, { -2055, 10, -4 }, { 4797, 10, -4 }, { 9518, 10, -4 }, { 7869, 10, -4 }, { 17309, 10, -4 }, { 24486, 10, -4 }, { 273, 10, -3 }, { -20587, 10, -4 }, { -20901, 10, -4 }, { -1708, 10, -3 }, { 3073, 10, -4 }, { -20674, 10, -4 }, { 9264, 10, -4 }, { -6179, 10, -4 }, { -137, 10, -2 }, { -15249, 10, -4 }, { 27631, 10, -4 }, { -13164, 10, -4 }, { -9167, 10, -4 }, { -1057, 10, -4 }, { 11412, 10, -4 }, { 4625, 10, -4 }, { 21317, 10, -4 }, { 33908, 10, -4 }, { 2417, 10, -3 }, { 34297, 10, -4 } }, z { { 10534, 10, -4 }, { -18648, 10, -4 }, { -943, 10, -4 }, { 3124, 10, -4 }, { -11232, 10, -4 }, { -5618, 10, -4 }, { -15, 10, -4 }, { -7001, 10, -4 }, { 1212, 10, -4 }, { -1155, 10, -3 }, { 8027, 10, -4 }, { 3614, 10, -4 }, { 1114, 10, -4 }, { -15044, 10, -4 }, { 4533, 10, -4 }, { -3824, 10, -4 }, { 35, 10, -2 }, { -10689, 10, -4 }, { 8505, 10, -4 }, { -1571, 10, -4 }, { -2181, 10, -4 }, { -7015, 10, -4 }, { 1076, 10, -3 }, { 16396, 10, -4 }, { 5723, 10, -4 }, { -7072, 10, -4 }, { 18298, 10, -4 }, { 7064, 10, -4 }, { -18342, 10, -4 }, { 17057, 10, -4 }, { 8054, 10, -4 }, { -9037, 10, -4 }, { -2411, 10, -3 }, { 10986, 10, -4 }, { -598, 10, -3 }, { -21097, 10, -4 }, { 12697, 10, -4 }, { 12512, 10, -4 }, { -5438, 10, -4 }, { 8327, 10, -4 }, { 16426, 10, -4 }, { 25022, 10, -4 }, { 7477, 10, -4 }, { -1737, 10, -3 }, { 2826, 10, -3 }, { -14784, 10, -4 }, { -13334, 10, -4 }, { 8007, 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 "041C7FA500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 934928, 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 { 50749, 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 { "10 15 17967250884369408749", "10066227 49 10015593804336757868", "10533779 47 17313377882589638018", "10693767 8 11527685046128108844", "11135609 127 12679166264350534754", "11135609 99 11674888800577461473", "11181472 205 17917438562355965450", "11315181 36 18409444805187742247", "11386260 185 14117506667215516730", "11456790 92 17749659737041871992", "11497681 19 10592049050418040707", "11578821 258 18202001057559172673", "12120059 9 13183018506775285428", "125118 31 18413392037991306756", "12539765 74 18342746221542914854", "12664476 115 17917713522679463803", "12838862 33 14117793610291963278", "13627175 4 11026093404099860593", "14150023 24 17632294566741202102", "14251757 52 18272374165353965222", "14428016 248 18334018328411491884", "14617042 71 18188212121976304388", "14849402 71 18188494699736100317", "14931854 50 14405189443711259375", "15183329 4 11671784857782700901", "15198563 99 14979694186335005082", "15350500 55 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16081085961350440558", "3103668 31 14475524197760428533", "3178227 256 16515687745176784622", "335352 9 12607403326058157530", "3383291 50 14490196016211975281", "3711267 37 18202008758630394928", "4093350 32 18336264557452640890", "4169191 19 18413105044609082655", "4339292 15 12901551282691750867", "437795 83 15698007289098262281", "44802255 64 16845290537012232247", "504579 68 13830129490537709989", "5104073 3 16951111868583606195", "54039377 194 8790877489793597041", "5758199 1 18187082866560299618", "5937810 71 15841282454743635729", "59682541 35 15502373452757894076", "636775 72 18272373019732626721", "9953998 17 17312822680625407451", "999808 66 14201117903984431467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54456, 10, -2 }, { 326, 10, -1 }, { 217, 10, -2 }, { 138, 10, -2 }, { 745, 10, -2 }, { 115, 10, -2 }, { 1, 10, -2 }, { 2255, 10, -2 }, { -855, 10, -2 }, { 134, 10, -2 }, { -9, 10, -2 }, { 109, 10, -2 }, { 12, 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 { 1173619, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 296, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 39, 27, 25, 54, 12, 16, 50, 31, 24, 18, 43, 47, 19, 30, 35, 4, 48, 3, 40, 53, 21, 8, 5, 44, 52, 13, 36, 23, 11, 20, 2, 22, 46, 15, 41, 45, 7, 37, 38, 14, 32, 29, 6, 28, 42, 51, 55, 17, 34, 49, 9, 33, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.54", "13 0.44", "14 -0.15", "15 -0.15", "16 0.1", "17 -0.14", "18 -0.18", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 0.62", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "28 0.16", "29 0.15", "3 -0.55", "30 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.4", "48 0.15", "5 -0.9", "6 -0.62", "7 0.09", "8 0.03", "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 { 8, 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 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 acceptor", "6 6 17 24 26 27 28 rings", "6 7 8 10 11 14 15 rings", "6 9 16 19 20 23 25 rings" } } }, count { heavy-atom 28, 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 4 } } }