PC-Compounds ::= { { id { id cid 2103217 }, 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 }, element { o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 14, 14, 15, 37, 17, 23, 5, 6, 7, 8, 9, 10, 24, 25, 26, 27, 28, 29, 30, 31, 32, 12, 33, 13, 34, 12, 13, 14, 35, 36, 16, 18, 17, 19, 20, 21, 38, 22, 39, 21, 40, 41, 23, 42, 43 }, order { double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, 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, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -1048, 10, -4 }, { -9018, 10, -4 }, { -54947, 10, -4 }, { 544, 10, -2 }, { 40409, 10, -4 }, { 58828, 10, -4 }, { 64447, 10, -4 }, { 56949, 10, -4 }, { 37074, 10, -4 }, { 30661, 10, -4 }, { 14552, 10, -4 }, { 23991, 10, -4 }, { 1758, 10, -3 }, { 604, 10, -4 }, { -22848, 10, -4 }, { -32021, 10, -4 }, { -45891, 10, -4 }, { -27339, 10, -4 }, { -27775, 10, -4 }, { -50104, 10, -4 }, { -40985, 10, -4 }, { -37084, 10, -4 }, { -50435, 10, -4 }, { 69008, 10, -4 }, { 5873, 10, -3 }, { 52132, 10, -4 }, { 64499, 10, -4 }, { 74696, 10, -4 }, { 61854, 10, -4 }, { 67424, 10, -4 }, { 50823, 10, -4 }, { 54814, 10, -4 }, { 44461, 10, -4 }, { 32729, 10, -4 }, { 21559, 10, -4 }, { 10406, 10, -4 }, { -6093, 10, -4 }, { -20645, 10, -4 }, { -17311, 10, -4 }, { -60743, 10, -4 }, { -44588, 10, -4 }, { -33982, 10, -4 }, { -58165, 10, -4 } }, y { { -24387, 10, -4 }, { -3963, 10, -4 }, { 11485, 10, -4 }, { 6671, 10, -4 }, { 1552, 10, -4 }, { 12968, 10, -4 }, { -478, 10, -3 }, { 17745, 10, -4 }, { -8345, 10, -4 }, { 6655, 10, -4 }, { -7924, 10, -4 }, { -13138, 10, -4 }, { 186, 10, -3 }, { -1303, 10, -3 }, { -6156, 10, -4 }, { 4285, 10, -4 }, { 1713, 10, -4 }, { -19144, 10, -4 }, { 17452, 10, -4 }, { -11368, 10, -4 }, { -2175, 10, -3 }, { 27541, 10, -4 }, { 24059, 10, -4 }, { 1699, 10, -3 }, { 5636, 10, -4 }, { 21167, 10, -4 }, { -12577, 10, -4 }, { -98, 10, -3 }, { -9552, 10, -4 }, { 20994, 10, -4 }, { 26643, 10, -4 }, { 14091, 10, -4 }, { -12485, 10, -4 }, { 14282, 10, -4 }, { -20798, 10, -4 }, { 5819, 10, -4 }, { 5663, 10, -4 }, { -2742, 10, -3 }, { 20308, 10, -4 }, { -13667, 10, -4 }, { -31835, 10, -4 }, { 37773, 10, -4 }, { 31521, 10, -4 } }, z { { -6153, 10, -4 }, { 2326, 10, -4 }, { -1501, 10, -4 }, { 936, 10, -4 }, { 211, 10, -4 }, { -12634, 10, -4 }, { 4309, 10, -4 }, { 11693, 10, -4 }, { -9035, 10, -4 }, { 8788, 10, -4 }, { -1119, 10, -4 }, { -9709, 10, -4 }, { 8113, 10, -4 }, { -1837, 10, -4 }, { 2376, 10, -4 }, { 31, 10, -3 }, { 444, 10, -4 }, { 4578, 10, -4 }, { -1927, 10, -4 }, { 2668, 10, -4 }, { 4723, 10, -4 }, { -3935, 10, -4 }, { -3628, 10, -4 }, { -12031, 10, -4 }, { -20773, 10, -4 }, { -15489, 10, -4 }, { -3386, 10, -4 }, { 5128, 10, -4 }, { 13834, 10, -4 }, { 11609, 10, -4 }, { 9828, 10, -4 }, { 21806, 10, -4 }, { -15838, 10, -4 }, { 16214, 10, -4 }, { -17011, 10, -4 }, { 1523, 10, -3 }, { 3539, 10, -4 }, { 6674, 10, -4 }, { -2302, 10, -4 }, { 2853, 10, -4 }, { 6539, 10, -4 }, { -5705, 10, -4 }, { -5141, 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 "002017B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 898813, 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 { 35553, 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 18187373133582673273", "10319926 262 18337377293331746234", "10411042 1 17976261563165747547", "10498660 4 18339644442899623745", "10595046 47 18187646942232709922", "11135609 149 16055214363351345028", "11315181 36 17530966929314818947", "12107183 9 17682947809027873866", "12236239 1 17603303769473403018", "12390115 104 18342750585097240105", "12403259 415 18131067173146720600", "12596602 18 17095244764894182280", "12616971 3 16443072702648158446", "12633257 1 16153716426721505038", "13073987 5 18260546718842986130", "13402501 40 18342453742295378433", "13403585 85 18408884070429493721", "13785724 45 17760361099010817034", "13911987 19 17203610397549909551", "14251764 75 17764311644226157921", "14341114 328 17458345256095230468", "14739800 52 18335124372262318016", "15183329 4 18411705353300689512", "15196674 1 18411419475238760278", "15537594 2 12607412087274334357", "15961568 22 18260835920835368148", "16988056 13 14943048185104556661", "17844677 252 18336271227499226488", "17980427 23 17967540094597979575", "18608769 82 18411703210296872203", "19489759 90 18114180852082080443", "20281389 69 18409446999055921176", "20645477 70 17346326942754045566", "21033648 29 18130494314672190032", "21065198 48 18040708152071910106", "21236236 1 18410291415422264725", "21279426 13 18271531884330237686", "21315763 129 18410011074195821728", "21315764 268 18408878568808983292", "21792961 116 18130517366426298814", "21859007 373 18271793602679101888", "22061861 79 17346325873412216076", "23402539 116 18334853947993937654", "23557571 272 18411705400086465233", "23559900 14 18054506906973552110", "23569914 152 16193133660864056548", "23569914 2 17690508231465247528", "2838139 119 18343010082589283404", "2916195 48 18341609352072546840", "3004659 81 18409731730250981226", "34797466 226 18059027184480614260", "3545911 37 18341614806522783073", "4073 2 17968101945393707450", "4214541 1 18409167705595445169", "441001 317 18408885127065262561", "5104073 3 18261962825816941747", "5283173 99 18410575063404929896", "5969126 39 18269548503109480311", "6327066 14 18115861894451839205", "7808743 9 18334573499899662513", "9981440 41 18187370909090762531" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4575, 10, -1 }, { 1612, 10, -2 }, { 253, 10, -2 }, { 95, 10, -2 }, { 1042, 10, -2 }, { 6, 10, -1 }, { -3, 10, -2 }, { 653, 10, -2 }, { 38, 10, -2 }, { -327, 10, -2 }, { -23, 10, -2 }, { 11, 10, -1 }, { 9, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1001474, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2488, 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 "2010.05.05" }, value ivec { 1, 4, 6, 2, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 -0.15", "11 0.09", "12 -0.15", "13 -0.15", "14 0.54", "15 0.12", "17 0.31", "18 -0.15", "19 -0.15", "2 -0.55", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "3 -0.62", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 0.14", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.14", "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 { 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "4 4 6 7 8 hydrophobe", "6 15 16 17 18 20 21 rings", "6 3 16 17 19 22 23 rings", "6 5 9 10 11 12 13 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 3 } } }