PC-Compounds ::= { { id { id cid 11781523 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 5, 6, 9, 6, 7, 16, 22, 7, 10, 8, 11, 14, 15, 12, 24, 13, 25, 16, 13, 26, 27, 17, 28, 18, 29, 20, 19, 30, 19, 31, 32, 21, 33, 23, 34, 23, 35, 36 }, order { double, single, single, single, double, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -27856, 10, -4 }, { 14115, 10, -4 }, { -121, 10, -3 }, { -25321, 10, -4 }, { 1739, 10, -4 }, { 1167, 10, -3 }, { -7458, 10, -4 }, { 22102, 10, -4 }, { 26186, 10, -4 }, { 1476, 10, -4 }, { -21717, 10, -4 }, { 25956, 10, -4 }, { 13123, 10, -4 }, { 26984, 10, -4 }, { 27211, 10, -4 }, { -30633, 10, -4 }, { 37041, 10, -4 }, { 37267, 10, -4 }, { 42184, 10, -4 }, { -429, 10, -2 }, { -5077, 10, -3 }, { -33257, 10, -4 }, { -4593, 10, -3 }, { 3544, 10, -3 }, { -7967, 10, -4 }, { 35054, 10, -4 }, { 13229, 10, -4 }, { 23074, 10, -4 }, { 23479, 10, -4 }, { 40869, 10, -4 }, { 41271, 10, -4 }, { 50015, 10, -4 }, { -46588, 10, -4 }, { -60649, 10, -4 }, { -29019, 10, -4 }, { -51887, 10, -4 } }, y { { 21162, 10, -4 }, { 12953, 10, -4 }, { -3239, 10, -4 }, { -12482, 10, -4 }, { 19205, 10, -4 }, { -543, 10, -4 }, { 899, 10, -3 }, { -10572, 10, -4 }, { 19878, 10, -4 }, { 33407, 10, -4 }, { 10289, 10, -4 }, { 3331, 10, -3 }, { 40192, 10, -4 }, { -15152, 10, -4 }, { -15591, 10, -4 }, { -175, 10, -3 }, { -24813, 10, -4 }, { -25253, 10, -4 }, { -29864, 10, -4 }, { -721, 10, -4 }, { -12183, 10, -4 }, { -23426, 10, -4 }, { -23795, 10, -4 }, { 14258, 10, -4 }, { 38726, 10, -4 }, { 39188, 10, -4 }, { 51036, 10, -4 }, { -11309, 10, -4 }, { -12094, 10, -4 }, { -28403, 10, -4 }, { -29186, 10, -4 }, { -37386, 10, -4 }, { 833, 10, -3 }, { -12076, 10, -4 }, { -32219, 10, -4 }, { -32848, 10, -4 } }, z { { 436, 10, -4 }, { 66, 10, -4 }, { -81, 10, -4 }, { 6067, 10, -4 }, { 289, 10, -4 }, { -152, 10, -4 }, { 194, 10, -4 }, { -431, 10, -4 }, { 8, 10, -3 }, { 542, 10, -4 }, { 345, 10, -4 }, { 323, 10, -4 }, { 561, 10, -4 }, { -12642, 10, -4 }, { 11511, 10, -4 }, { 216, 10, -4 }, { -12913, 10, -4 }, { 11241, 10, -4 }, { -972, 10, -4 }, { -5643, 10, -4 }, { -5492, 10, -4 }, { 6022, 10, -4 }, { 433, 10, -4 }, { -104, 10, -4 }, { 722, 10, -4 }, { 347, 10, -4 }, { 753, 10, -4 }, { -22032, 10, -4 }, { 21107, 10, -4 }, { -22421, 10, -4 }, { 20539, 10, -4 }, { -1182, 10, -4 }, { -10316, 10, -4 }, { -9999, 10, -4 }, { 1076, 10, -3 }, { 661, 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 "00B3C59300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 663167, 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 { 35623, 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 { "10319926 262 17546701787877921458", "10411042 1 18338797819004401314", "1100329 8 18266742368519287673", "11056379 131 17835529215600728238", "11578080 2 17459166552404973764", "12107183 9 18270413672694196361", "12363563 72 18339648849536225391", "12553582 1 18193282896691305851", "12633257 1 18341060605839879755", "12788726 201 17829618262147701866", "12839892 36 17907279297963516504", "12969540 37 18335137626484206006", "13009979 54 17917162606121950273", "13140716 1 18341329972686858089", "13257819 37 17539430021170800180", "13533116 47 18270118045774000971", "138480 1 18410573993873313042", "13955234 65 18196936788837090593", "14251757 5 18047482131514763678", "14347424 109 18269850838815895747", "14787075 74 18186242819093015506", "14790565 3 17330843422085031248", "14844126 61 17685774627742720506", "14863182 85 17685788221256092109", "14866123 147 17836367047513045531", "15042514 8 17979075981217064880", "15352361 1 18411135797023545695", "15927050 60 17691123065255509380", "17492 89 18339923818191467911", "1813 80 18272091543832249566", "19591789 44 17546729712725708444", "20028762 73 17695064796601691686", "20567600 70 18335132107625408074", "20600515 1 18049978048928000304", "20645477 70 18339077215554284679", "20693207 138 18113614603926176447", "20832881 197 18261111821197157523", "21033648 29 17273394115584846131", "21133410 32 16229188047899758050", "21452121 199 18410009910375761600", "221490 88 18336833081956425363", "23184049 29 18337672997297646496", "23366157 5 18260271883927899756", "23557571 272 17696752165204607966", "23559900 14 18410564098558729057", "25222932 49 17624417876331075023", "3084891 72 17761206614344975413", "3091708 16 9212634760712914432", "314173 41 18410296878273031759", "33824 294 18122344841903390193", "3421961 26 18412261761275302339", "4280585 95 18264482897940932154", "4409770 3 17612586726866474981", "463206 1 18115589219109133987", "5104073 3 18341336660784050515", "5486654 36 18336560308899870619", "5902787 121 18337107852578792834", "59755656 215 18191022502611157565", "613672 6 18268134384125121247", "6138700 20 18338524157496413932", "633830 44 10881693407313473706", "6669772 16 17911531101561287692", "6673363 416 18269570356472554606", "7364860 26 18340207508901460588", "7970288 3 18339641122932907639", "81228 2 17767691559537088144", "8863177 126 17969521449375863067", "9709674 26 18336546127007737371", "9841814 1 18334008402225041426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45252, 10, -2 }, { 9, 10, 0 }, { 486, 10, -2 }, { 93, 10, -2 }, { 777, 10, -2 }, { 332, 10, -2 }, { 6, 10, -2 }, { -902, 10, -2 }, { 71, 10, -2 }, { -434, 10, -2 }, { -18, 10, -2 }, { -64, 10, -2 }, { -62, 10, -2 }, { 31, 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 { 1020387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2378, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 11, 5, 32, 8, 26, 28, 16, 29, 7, 17, 18, 6, 30, 10, 34, 9, 33, 24, 27, 20, 15, 14, 21, 12, 19, 13, 25, 3, 4, 2, 22, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 -0.11", "11 0.57", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.4", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.33", "20 -0.15", "21 -0.15", "22 0.16", "23 -0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.62", "5 -0.2", "6 0.13", "7 0.14", "8 0.05", "9 -0.18" } }, { 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 { "7", "1 1 acceptor", "1 4 acceptor", "3 2 3 6 cation", "5 2 3 5 6 7 rings", "6 2 5 9 10 12 13 rings", "6 4 16 20 21 22 23 rings", "6 8 14 15 17 18 19 rings" } } }, count { heavy-atom 23, 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 } } }