PC-Compounds ::= { { id { id cid 6887948 }, 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, o, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 22 }, aid2 { 19, 4, 4, 10, 6, 19, 34, 20, 21, 22, 9, 11, 14, 10, 23, 12, 13, 24, 13, 25, 26, 16, 27, 17, 18, 19, 20, 28, 21, 29, 22, 30, 31, 32, 33 }, order { double, single, double, single, single, single, single, double, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 20, rtop 16, rbottom 31, parity same, type planar }, planar { left 14, ltop 8, lbottom 27, right 16, rtop 28, rbottom 20, parity opposite, 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 { { -40203, 10, -4 }, { 78023, 10, -4 }, { 62777, 10, -4 }, { 66046, 10, -4 }, { -27674, 10, -4 }, { -15968, 10, -4 }, { -75106, 10, -4 }, { 32699, 10, -4 }, { 42496, 10, -4 }, { 55882, 10, -4 }, { 35922, 10, -4 }, { 59285, 10, -4 }, { 49305, 10, -4 }, { 18557, 10, -4 }, { -5193, 10, -3 }, { 8153, 10, -4 }, { -63044, 10, -4 }, { -51986, 10, -4 }, { -39465, 10, -4 }, { -5511, 10, -4 }, { -74411, 10, -4 }, { -63847, 10, -4 }, { 39632, 10, -4 }, { 28508, 10, -4 }, { 69604, 10, -4 }, { 51962, 10, -4 }, { 16829, 10, -4 }, { 8997, 10, -4 }, { -63159, 10, -4 }, { -4355, 10, -3 }, { -6234, 10, -4 }, { -83549, 10, -4 }, { -64648, 10, -4 }, { -27173, 10, -4 } }, y { { -20844, 10, -4 }, { 8869, 10, -4 }, { 24601, 10, -4 }, { 12605, 10, -4 }, { -1853, 10, -4 }, { -8617, 10, -4 }, { 14197, 10, -4 }, { -2665, 10, -4 }, { 6871, 10, -4 }, { 2958, 10, -4 }, { -16006, 10, -4 }, { -10435, 10, -4 }, { -19917, 10, -4 }, { 1458, 10, -4 }, { -769, 10, -4 }, { -6799, 10, -4 }, { -4985, 10, -4 }, { 1066, 10, -3 }, { -8818, 10, -4 }, { -1183, 10, -4 }, { 2863, 10, -4 }, { 1781, 10, -3 }, { 1726, 10, -3 }, { -2368, 10, -3 }, { -13847, 10, -4 }, { -30339, 10, -4 }, { 12061, 10, -4 }, { -17408, 10, -4 }, { -13941, 10, -4 }, { 14156, 10, -4 }, { 9693, 10, -4 }, { 154, 10, -4 }, { 26892, 10, -4 }, { 8178, 10, -4 } }, z { { -3784, 10, -4 }, { -3138, 10, -4 }, { -4549, 10, -4 }, { -2862, 10, -4 }, { 496, 10, -4 }, { -329, 10, -4 }, { 956, 10, -4 }, { 2031, 10, -4 }, { -216, 10, -4 }, { -572, 10, -4 }, { 3933, 10, -4 }, { 1325, 10, -4 }, { 3576, 10, -4 }, { 2416, 10, -4 }, { -565, 10, -4 }, { 687, 10, -4 }, { -7468, 10, -4 }, { 7072, 10, -4 }, { -1385, 10, -4 }, { 1252, 10, -4 }, { -6381, 10, -4 }, { 7506, 10, -4 }, { -1685, 10, -4 }, { 5917, 10, -4 }, { 1126, 10, -4 }, { 5099, 10, -4 }, { 4141, 10, -4 }, { -1307, 10, -4 }, { -13569, 10, -4 }, { 12893, 10, -4 }, { 3116, 10, -4 }, { -11566, 10, -4 }, { 13391, 10, -4 }, { 1934, 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 "00691A0C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635387, 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 { 4576, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10066227 112 18408600362106998325", "10299344 5 18342174453662359823", "10411042 1 17903071133128518394", "10595046 47 18412261718462935443", "106641 1 10737285775884630220", "10835480 77 18334294309734335354", "11315181 36 18409448099284739619", "11646440 116 15864070975073512396", "11719270 70 17346315960396296678", "11991303 11 15841260549746437533", "12091667 2 18202001041238242871", "12236239 1 18412262830796167963", "125118 31 18409449158992266072", "12616971 3 14779554520878819219", "13073987 5 15357964621361325326", "13167372 99 18411420566260966240", "13533116 47 18341890741250736162", "13668630 136 13686292487762758237", "14251757 52 18343299288791996072", "14251764 18 18341891892269718519", "14933364 13 18408886234892602709", "15183329 4 18060138721837204577", "15276724 80 18335698312763249661", "15461852 350 17703785947346038151", "1577012 14 18413387618865409771", "16120349 18 18335135418712695372", "16989713 51 16987986337207784767", "17093844 174 16732701654376640713", "19427546 62 18261395611493874706", "19489759 90 17418090997710693619", "195137 175 18272375269382398817", "20157964 124 18334576833115862154", "20281389 69 18187363203739604045", "21150785 3 18060700610981104783", "22224240 67 16588024623816157611", "23081809 10 18342168973162991775", "23198884 109 18412824673491805491", "23536379 177 18412261714347342267", "23559900 14 18129933581438656681", "29717793 49 18131073706340805118", "300161 21 18333448754938050426", "397830 11 16226629505362552217", "4073 2 18114466746570096290", "4325135 7 18409730664629528540", "4340502 62 15574429921482839954", "44555599 121 18412550907148662544", "445580 37 17489594437492726649", "5758199 1 17967814954977056642", "59755656 215 14620800383698611740", "6328613 192 18411702092946031065", "67123 10 18408040724258930455", "999808 66 11383534738748245181" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41522, 10, -2 }, { 2582, 10, -2 }, { 184, 10, -2 }, { 73, 10, -2 }, { 7, 10, 0 }, { 21, 10, -2 }, { -2, 10, -2 }, { 949, 10, -2 }, { 224, 10, -2 }, { -141, 10, -2 }, { -1, 10, -2 }, { 45, 10, -2 }, { 5, 10, -2 }, { -168, 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 { 886641, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2283, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 9, 6, 10, 7, 3, 2, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.13", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.18", "15 0.09", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.52", "20 0.38", "21 0.16", "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 -0.52", "30 0.15", "31 0.06", "32 0.15", "33 0.15", "34 0.37", "4 0.91", "5 -0.37", "6 -0.51", "7 -0.62", "8 0.03", "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 { 6, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "6 7 15 17 18 21 22 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }