PC-Compounds ::= { { id { id cid 70390909 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 7, 13, 15, 16, 12, 14, 31, 15, 8, 9, 12, 10, 11, 10, 18, 11, 19, 20, 21, 14, 15, 22, 23, 24, 25, 17, 26, 27, 28, 29, 30 }, order { single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 13219, 10, -4 }, { 45015, 10, -4 }, { -44904, 10, -4 }, { -63514, 10, -4 }, { 37625, 10, -4 }, { -26705, 10, -4 }, { 127, 10, -4 }, { -17757, 10, -4 }, { -22236, 10, -4 }, { -4341, 10, -4 }, { -8821, 10, -4 }, { -40689, 10, -4 }, { 22781, 10, -4 }, { -50519, 10, -4 }, { 35775, 10, -4 }, { 57963, 10, -4 }, { 66981, 10, -4 }, { -21009, 10, -4 }, { -28844, 10, -4 }, { 2245, 10, -4 }, { -5391, 10, -4 }, { 24433, 10, -4 }, { 19666, 10, -4 }, { -4718, 10, -3 }, { -51099, 10, -4 }, { 57086, 10, -4 }, { 62151, 10, -4 }, { 67812, 10, -4 }, { 62831, 10, -4 }, { 76987, 10, -4 }, { -69222, 10, -4 } }, y { { -8082, 10, -4 }, { 5979, 10, -4 }, { 16431, 10, -4 }, { -631, 10, -4 }, { -15888, 10, -4 }, { 1493, 10, -4 }, { -4941, 10, -4 }, { 113, 10, -2 }, { -11533, 10, -4 }, { 8085, 10, -4 }, { -14751, 10, -4 }, { 4849, 10, -4 }, { 229, 10, -3 }, { -5948, 10, -4 }, { -3907, 10, -4 }, { 1598, 10, -4 }, { 13656, 10, -4 }, { 21504, 10, -4 }, { -19479, 10, -4 }, { 15941, 10, -4 }, { -24913, 10, -4 }, { 764, 10, -3 }, { 9088, 10, -4 }, { -9938, 10, -4 }, { -13848, 10, -4 }, { -3636, 10, -4 }, { -5211, 10, -4 }, { 19099, 10, -4 }, { 20648, 10, -4 }, { 10663, 10, -4 }, { -7932, 10, -4 } }, z { { -6989, 10, -4 }, { 1393, 10, -4 }, { -653, 10, -4 }, { 7789, 10, -4 }, { 1218, 10, -4 }, { -875, 10, -4 }, { -4985, 10, -4 }, { -5153, 10, -4 }, { 1346, 10, -4 }, { -7207, 10, -4 }, { -708, 10, -4 }, { 1282, 10, -4 }, { -4857, 10, -4 }, { 5999, 10, -4 }, { -435, 10, -4 }, { 5636, 10, -4 }, { 7199, 10, -4 }, { -7005, 10, -4 }, { 4665, 10, -4 }, { -10791, 10, -4 }, { 1037, 10, -4 }, { -14265, 10, -4 }, { 317, 10, -3 }, { 1562, 10, -3 }, { -1544, 10, -4 }, { 15222, 10, -4 }, { -1858, 10, -4 }, { -2266, 10, -4 }, { 14533, 10, -4 }, { 10441, 10, -4 }, { 10733, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0432147D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 392801, 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 { 30463, 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 18261387889015959256", "10354089 29 18411419523253696240", "106641 1 18410015481058952339", "11401426 45 18334858303807934327", "117890 112 18272089370467975832", "12236239 1 16950282905651765044", "12251169 10 18333732429306859716", "12507560 40 18335134242450513702", "12555020 224 8070025554009067065", "12596602 18 18040992921573328232", "12670543 26 10087646991626898624", "12714333 28 14979956973687320306", "13073987 5 18336265643677615049", "13288520 33 7925915889223788535", "13533116 47 17489028158908365950", "13668630 136 12973881499235642192", "13675066 3 18186806859219043663", "13760787 19 13830129460684104709", "14251752 14 11527958828480222872", "14251764 18 18409729598907686363", "14341114 176 18410012126937459024", "14911166 2 10231752275898618527", "15048467 5 17775005695388949064", "15183329 4 10663831775597648004", "15501527 16 18272086123841731304", "17834076 25 15482954951459979631", "1813 80 16153711981931734950", "187816 3 11024108746101697255", "19489759 90 16081083767186498685", "19784866 240 11963386315595594814", "20281389 69 18413386545166050312", "20374829 77 8718827582950472268", "20645477 56 18272646857259686158", "20735858 18 18261115184056401379", "20767249 213 17988924491803881856", "21130983 4 17632300089889061872", "21637258 2 14779266449005746353", "221357 26 9727639397435572554", "22224240 67 18343022203356316235", "23402539 116 18409444795985585855", "23559900 14 18266480727611743494", "26918003 58 16732704964736233377", "2916195 48 18342454837538068369", "29717793 49 10809340027784114346", "300161 21 18341887494170609398", "3545911 37 18411982456053485814", "42 15 17967817115424740534", "449060 50 18131918143538452711", "465052 167 12613047075407603360", "5104073 3 18262238794144087635", "542803 24 16343983602662286830", "59682541 35 18339646745608438195", "59755656 520 15410892959386435317" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32051, 10, -2 }, { 1496, 10, -2 }, { 141, 10, -2 }, { 8, 10, -1 }, { 107, 10, -1 }, { 4, 10, -2 }, { -1, 10, -2 }, { -403, 10, -2 }, { -57, 10, -1 }, { 4, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 }, { -5, 10, -2 }, { 59, 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 { 654022, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 185, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 49, 81, 48, 77, 66, 22, 20, 35, 50, 71, 18, 78, 51, 9, 27, 37, 7, 54, 40, 65, 3, 52, 67, 28, 61, 45, 56, 23, 21, 59, 41, 72, 2, 80, 57, 26, 30, 11, 74, 14, 10, 25, 17, 79, 13, 24, 73, 38, 60, 19, 8, 47, 16, 29, 6, 34, 75, 70, 33, 55, 58, 43, 62, 42, 32, 69, 36, 4, 31, 46, 53, 12, 68, 15, 63, 76, 44, 64, 39, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.42", "13 0.34", "14 0.34", "15 0.66", "16 0.28", "18 0.15", "19 0.15", "2 -0.43", "20 0.15", "21 0.15", "3 -0.57", "31 0.4", "4 -0.68", "5 -0.57", "6 0.09", "7 0.08", "8 -0.15", "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 { "6", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 17, 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 } } }