PC-Compounds ::= { { id { id cid 53299661 }, 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, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 3, 9, 12, 6, 34, 13, 15, 6, 12, 16, 21, 9, 10, 26, 27, 28, 29, 11, 30, 31, 14, 32, 33, 13, 21, 35, 36, 37, 16, 19, 20, 18, 19, 22, 20, 23, 38, 39, 24, 40, 25, 41, 25, 42, 43 }, order { double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 12, ltop 2, lbottom 5, right 13, rtop 4, rbottom 21, parity same, 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 }, conformers { { x { { -16585, 10, -4 }, { -2844, 10, -3 }, { -3574, 10, -3 }, { 7767, 10, -4 }, { -15455, 10, -4 }, { -27534, 10, -4 }, { 6008, 10, -4 }, { -49396, 10, -4 }, { -34321, 10, -4 }, { -56065, 10, -4 }, { -71155, 10, -4 }, { -1557, 10, -3 }, { -4325, 10, -4 }, { -77781, 10, -4 }, { 1832, 10, -3 }, { 17406, 10, -4 }, { 42614, 10, -4 }, { 41701, 10, -4 }, { 31719, 10, -4 }, { 29931, 10, -4 }, { -5647, 10, -4 }, { 55843, 10, -4 }, { 54068, 10, -4 }, { 66769, 10, -4 }, { 65868, 10, -4 }, { -51559, 10, -4 }, { -54123, 10, -4 }, { -34531, 10, -4 }, { -30704, 10, -4 }, { -54114, 10, -4 }, { -5166, 10, -3 }, { -75644, 10, -4 }, { -73172, 10, -4 }, { -44923, 10, -4 }, { -76217, 10, -4 }, { -88563, 10, -4 }, { -73746, 10, -4 }, { 32255, 10, -4 }, { 29118, 10, -4 }, { 56753, 10, -4 }, { 53633, 10, -4 }, { 76616, 10, -4 }, { 75091, 10, -4 } }, y { { -12339, 10, -4 }, { 104, 10, -2 }, { 21627, 10, -4 }, { 13277, 10, -4 }, { 28322, 10, -4 }, { 32475, 10, -4 }, { -14427, 10, -4 }, { -1426, 10, -4 }, { -2567, 10, -4 }, { -14997, 10, -4 }, { -1348, 10, -3 }, { 14684, 10, -4 }, { 7411, 10, -4 }, { -26868, 10, -4 }, { 583, 10, -3 }, { -8809, 10, -4 }, { 3758, 10, -4 }, { -10694, 10, -4 }, { 11584, 10, -4 }, { -16677, 10, -4 }, { -7203, 10, -4 }, { 9526, 10, -4 }, { -18543, 10, -4 }, { 1688, 10, -4 }, { -12552, 10, -4 }, { 4942, 10, -4 }, { 3295, 10, -4 }, { -8115, 10, -4 }, { -7682, 10, -4 }, { -2166, 10, -3 }, { -19696, 10, -4 }, { -9061, 10, -4 }, { -6655, 10, -4 }, { 2308, 10, -3 }, { -3385, 10, -3 }, { -25552, 10, -4 }, { -3139, 10, -3 }, { 22232, 10, -4 }, { -27302, 10, -4 }, { 20139, 10, -4 }, { -29195, 10, -4 }, { 5846, 10, -4 }, { -18261, 10, -4 } }, z { { 7022, 10, -4 }, { 3709, 10, -4 }, { 1111, 10, -4 }, { -408, 10, -4 }, { -713, 10, -4 }, { -878, 10, -4 }, { 4943, 10, -4 }, { -201, 10, -4 }, { 1905, 10, -4 }, { -265, 10, -3 }, { -46, 10, -2 }, { 1849, 10, -4 }, { 1994, 10, -4 }, { -7436, 10, -4 }, { -165, 10, -4 }, { 2658, 10, -4 }, { -2421, 10, -4 }, { 367, 10, -4 }, { -269, 10, -3 }, { 2759, 10, -4 }, { 4868, 10, -4 }, { -4932, 10, -4 }, { 483, 10, -4 }, { -466, 10, -3 }, { -1914, 10, -4 }, { -8883, 10, -4 }, { 8519, 10, -4 }, { 11394, 10, -4 }, { -7122, 10, -4 }, { 584, 10, -3 }, { -11527, 10, -4 }, { 4371, 10, -4 }, { -12938, 10, -4 }, { 5102, 10, -4 }, { 849, 10, -4 }, { -8782, 10, -4 }, { -16553, 10, -4 }, { -4729, 10, -4 }, { 4823, 10, -4 }, { -7005, 10, -4 }, { 2512, 10, -4 }, { -6503, 10, -4 }, { -1855, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D49CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1186307, 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 { 45791, 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 { "10299344 5 18272374191925992395", "10411042 1 18411980304428208497", "10595046 47 18408605829784631504", "11089746 13 12396302581728712663", "11524674 6 15985103029142586215", "11963148 33 18342730832427764551", "12107183 9 17469600707715713272", "12166972 35 17894350007799483101", "12236239 1 18413673495619109344", "12403260 363 18335425647096642060", "12592606 108 18270958068822064935", "13631057 29 18412543198019281169", "13668630 136 17632867408283250262", "13673619 4 17847058909172087067", "13862211 1 18411420631044028771", "14347332 77 18410570652457361015", "14767858 380 18333732455008345127", "14931854 50 18040985264258782743", "15131766 46 15504648458654712958", "15196674 1 18335987454941820248", "16087824 20 18338234848937490853", "17492 89 18268147543926079950", "18681886 176 18411133641587773184", "19427546 20 18335419011957829925", "200 152 18201438052165704024", "20028762 73 18342457040820069623", "21130935 74 18198901410723030122", "21236236 1 18410859819868360913", "21267235 1 18411705391359601403", "21315763 28 18409729531053574266", "221357 26 18412262848255469152", "22224240 67 10159707898060499383", "23402539 116 18409729525872513796", "23522609 53 18125755406693549337", "23559900 14 18409725196551111513", "23569943 247 17623302572504553526", "283562 15 18336265648573923777", "3004659 81 18113893897059350827", "335352 9 18333456452811830790", "34797466 226 17418097646378141852", "350125 39 18410577262296329432", "3633792 109 16370990867915175243", "4214541 1 18336268929866056168", "4325135 7 18411138043285770807", "465052 167 18130227155169668815", "484989 97 17824550901430703131", "5104073 3 18335143030080416856", "5969126 39 18412259537326385405", "59755656 215 18333450953977416066", "7495541 125 17775280573660026528", "9709674 26 18336839580511151538", "9996256 80 18412829062246820354" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47873, 10, -2 }, { 1851, 10, -2 }, { 271, 10, -2 }, { 7, 10, -1 }, { 1148, 10, -2 }, { 124, 10, -2 }, { 2, 10, -2 }, { -1234, 10, -2 }, { 463, 10, -2 }, { 316, 10, -2 }, { 15, 10, -2 }, { 9, 10, -2 }, { -11, 10, -2 }, { -108, 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 { 1050276, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2568, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1, 2, 5, 4, 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 { "26", "1 -0.57", "12 0.27", "13 0.19", "15 0.44", "16 0.44", "19 -0.14", "2 -0.49", "20 -0.14", "21 0.77", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.29", "34 0.37", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.17", "6 -0.06", "7 -0.66", "9 0.37" } }, { 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 { 44, 10, -1 } }, { 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 14 hydrophobe", "1 4 acceptor", "1 7 acceptor", "1 7 donor", "5 2 3 5 6 12 rings", "6 15 16 17 18 19 20 rings", "6 17 18 22 23 24 25 rings", "6 4 7 13 15 16 21 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }