PC-Compounds ::= { { id { id cid 18090577 }, 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, 49 }, element { s, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 3, 4, 7, 20, 12, 13, 16, 8, 16, 33, 9, 14, 9, 15, 29, 13, 16, 22, 12, 17, 21, 30, 31, 23, 18, 32, 18, 34, 19, 35, 36, 24, 28, 37, 38, 39, 25, 40, 26, 41, 27, 42, 25, 43, 44, 27, 45, 46, 47, 48, 49 }, order { double, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 42393, 10, -4 }, { -20576, 10, -4 }, { 36919, 10, -4 }, { 53824, 10, -4 }, { -19655, 10, -4 }, { -7588, 10, -4 }, { 29405, 10, -4 }, { 5825, 10, -4 }, { 16197, 10, -4 }, { -31694, 10, -4 }, { -6415, 10, -4 }, { -20431, 10, -4 }, { -31957, 10, -4 }, { 32238, 10, -4 }, { 8658, 10, -4 }, { -19255, 10, -4 }, { -2004, 10, -4 }, { 21864, 10, -4 }, { 11024, 10, -4 }, { 47031, 10, -4 }, { 2202, 10, -4 }, { -4345, 10, -3 }, { -43974, 10, -4 }, { 1964, 10, -3 }, { 15229, 10, -4 }, { -55466, 10, -4 }, { -55728, 10, -4 }, { 15744, 10, -4 }, { 13899, 10, -4 }, { -24024, 10, -4 }, { -27116, 10, -4 }, { 42453, 10, -4 }, { -8599, 10, -4 }, { 1189, 10, -4 }, { -8704, 10, -4 }, { 24084, 10, -4 }, { 38501, 10, -4 }, { 50143, 10, -4 }, { 55339, 10, -4 }, { -1108, 10, -4 }, { -43466, 10, -4 }, { -44323, 10, -4 }, { 29823, 10, -4 }, { 21947, 10, -4 }, { -64616, 10, -4 }, { -6508, 10, -3 }, { 23566, 10, -4 }, { 7567, 10, -4 }, { 19762, 10, -4 } }, y { { -9621, 10, -4 }, { 8285, 10, -4 }, { -7942, 10, -4 }, { -18403, 10, -4 }, { -21765, 10, -4 }, { -1238, 10, -3 }, { -14645, 10, -4 }, { -15549, 10, -4 }, { -11532, 10, -4 }, { -1061, 10, -3 }, { 25446, 10, -4 }, { 2176, 10, -3 }, { 1106, 10, -4 }, { -21775, 10, -4 }, { -2268, 10, -3 }, { -15494, 10, -4 }, { 23299, 10, -4 }, { -25792, 10, -4 }, { 26735, 10, -4 }, { 6444, 10, -4 }, { 31026, 10, -4 }, { -1782, 10, -3 }, { 5609, 10, -4 }, { 32315, 10, -4 }, { 34461, 10, -4 }, { -13316, 10, -4 }, { -1602, 10, -4 }, { 24439, 10, -4 }, { -5899, 10, -4 }, { 2836, 10, -3 }, { 23104, 10, -4 }, { -24248, 10, -4 }, { -7336, 10, -4 }, { -26121, 10, -4 }, { 18894, 10, -4 }, { -31327, 10, -4 }, { 13163, 10, -4 }, { 5567, 10, -4 }, { 10089, 10, -4 }, { 3272, 10, -3 }, { -27007, 10, -4 }, { 14668, 10, -4 }, { 35003, 10, -4 }, { 38783, 10, -4 }, { -18938, 10, -4 }, { 1891, 10, -4 }, { 31587, 10, -4 }, { 25691, 10, -4 }, { 14304, 10, -4 } }, z { { 13332, 10, -4 }, { 9322, 10, -4 }, { 26719, 10, -4 }, { 11248, 10, -4 }, { -16906, 10, -4 }, { 894, 10, -4 }, { 2801, 10, -4 }, { -2383, 10, -4 }, { 6035, 10, -4 }, { -422, 10, -4 }, { 772, 10, -4 }, { 4661, 10, -4 }, { 7145, 10, -4 }, { -8849, 10, -4 }, { -14031, 10, -4 }, { -6209, 10, -4 }, { -12286, 10, -4 }, { -17264, 10, -4 }, { -159, 10, -2 }, { 727, 10, -3 }, { 10215, 10, -4 }, { -2521, 10, -4 }, { 12612, 10, -4 }, { -6456, 10, -4 }, { 66, 10, -2 }, { 2948, 10, -4 }, { 10514, 10, -4 }, { -2986, 10, -3 }, { 15046, 10, -4 }, { 1265, 10, -3 }, { -3952, 10, -4 }, { -11594, 10, -4 }, { 9668, 10, -4 }, { -21042, 10, -4 }, { -19634, 10, -4 }, { -26343, 10, -4 }, { 8246, 10, -4 }, { -3155, 10, -4 }, { 13349, 10, -4 }, { 20426, 10, -4 }, { -8333, 10, -4 }, { 18603, 10, -4 }, { -9137, 10, -4 }, { 13959, 10, -4 }, { 1331, 10, -4 }, { 14791, 10, -4 }, { -32632, 10, -4 }, { -37039, 10, -4 }, { -30835, 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 "01140A5100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 83235, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40615, 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 { "10006869 2 17762332523252878131", "10369192 42 17417799665926482978", "11595378 159 18117551834679869282", "11963148 33 17470452193747348451", "12156800 1 15621206298397178640", "12166972 35 17240206508467952550", "12403259 226 17625270710089649846", "12422481 6 18410848854606033233", "133893 2 17970617717585327223", "14081887 123 18050285864928087016", "14840074 17 18336546135550387556", "14955137 171 18341902917166216498", "15420108 30 17913200146915242900", "15463212 79 17181097055358878389", "15840311 113 16843060602903359841", "17980427 23 18131059480755090735", "1813 80 18261115144879404143", "18336668 15 18334574650782131644", "20642791 178 18336278902801099649", "21033648 29 17702651156255941491", "21421861 104 18338814384761918369", "23419403 2 18044347574193494341", "23557571 272 18267873774289016206", "23559900 14 18057909990657467407", "25019877 29 17203601601647467974", "3187 122 18263638468209482720", "35225 105 17393866376674539476", "445580 8 18341898536515573500", "463206 1 18266464402192799497", "469060 322 17823708460067936616", "474144 1 18264220264421422484", "513532 50 17488762162502933213", "5265222 85 17541956720240301844", "57091435 65 18268432515031991225", "6287921 2 18059023786744601958", "7064713 232 18060421283298320385", "9925002 15 17628051697202946590" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55162, 10, -2 }, { 979, 10, -2 }, { 442, 10, -2 }, { 196, 10, -2 }, { 642, 10, -2 }, { 327, 10, -2 }, { 62, 10, -2 }, { -593, 10, -2 }, { -502, 10, -2 }, { -279, 10, -2 }, { 151, 10, -2 }, { -182, 10, -2 }, { 35, 10, -2 }, { -13, 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 { 117674, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 307, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 26, 32, 31, 58, 57, 50, 39, 54, 8, 43, 4, 23, 46, 64, 21, 6, 56, 41, 63, 33, 22, 59, 37, 55, 62, 11, 2, 34, 45, 18, 25, 10, 44, 30, 36, 5, 60, 13, 3, 35, 40, 38, 29, 15, 47, 9, 53, 19, 28, 52, 7, 61, 51, 12, 42, 14, 27, 20, 24, 49, 16, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.2", "10 0.09", "11 -0.14", "12 0.42", "13 0.08", "14 -0.15", "15 -0.15", "16 0.54", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.36", "20 0.11", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 0.15", "3 -0.65", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.55", "7 -0.01", "8 0.12", "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 { 7, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "6 10 13 22 23 26 27 rings", "6 11 17 19 21 24 25 rings", "6 7 8 9 14 15 18 rings" } } }, count { heavy-atom 28, 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 2 } } }