PC-Compounds ::= { { id { id cid 70158593 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16 }, aid2 { 7, 14, 12, 13, 11, 12, 6, 8, 11, 7, 17, 9, 10, 18, 10, 19, 20, 12, 15, 21, 22, 23, 24, 25, 16, 26, 27, 28 }, order { single, single, single, single, double, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 42223, 10, -4 }, { -24752, 10, -4 }, { -4002, 10, -4 }, { -20926, 10, -4 }, { 697, 10, -3 }, { 19306, 10, -4 }, { 30184, 10, -4 }, { 5511, 10, -4 }, { 28725, 10, -4 }, { 16388, 10, -4 }, { -4371, 10, -4 }, { -17841, 10, -4 }, { -3783, 10, -3 }, { 52915, 10, -4 }, { -44193, 10, -4 }, { -48307, 10, -4 }, { 20602, 10, -4 }, { -3939, 10, -4 }, { 36746, 10, -4 }, { 15244, 10, -4 }, { -37052, 10, -4 }, { -43889, 10, -4 }, { 61724, 10, -4 }, { 50797, 10, -4 }, { 55462, 10, -4 }, { -45554, 10, -4 }, { -52883, 10, -4 }, { -47197, 10, -4 } }, y { { 1423, 10, -4 }, { 243, 10, -3 }, { 2317, 10, -3 }, { 15053, 10, -4 }, { 4364, 10, -4 }, { 7142, 10, -4 }, { -1286, 10, -4 }, { -6845, 10, -4 }, { -12494, 10, -4 }, { -15274, 10, -4 }, { 1315, 10, -3 }, { 1041, 10, -3 }, { -1183, 10, -4 }, { -7612, 10, -4 }, { -9974, 10, -4 }, { -22475, 10, -4 }, { 1584, 10, -3 }, { -9315, 10, -4 }, { -19454, 10, -4 }, { -23999, 10, -4 }, { -6257, 10, -4 }, { 7873, 10, -4 }, { -3936, 10, -4 }, { -17651, 10, -4 }, { -7689, 10, -4 }, { -5857, 10, -4 }, { -28354, 10, -4 }, { -27043, 10, -4 } }, z { { -8198, 10, -4 }, { -3369, 10, -4 }, { -8473, 10, -4 }, { 15781, 10, -4 }, { 1143, 10, -4 }, { -4746, 10, -4 }, { -2458, 10, -4 }, { 9319, 10, -4 }, { 5719, 10, -4 }, { 11604, 10, -4 }, { -1241, 10, -4 }, { 4986, 10, -4 }, { 1154, 10, -4 }, { -5428, 10, -4 }, { -9095, 10, -4 }, { -67, 10, -2 }, { -11142, 10, -4 }, { 14068, 10, -4 }, { 792, 10, -3 }, { 17972, 10, -4 }, { 10844, 10, -4 }, { 2357, 10, -4 }, { -10793, 10, -4 }, { -9264, 10, -4 }, { 5225, 10, -4 }, { -19061, 10, -4 }, { -14581, 10, -4 }, { 3072, 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 "042E890100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 433005, 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 { 25373, 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 { "11046707 91 18273494581072847967", "11578080 2 18198036193344872553", "11806522 49 18411135874279845712", "12403260 363 18113897131518098804", "12553582 1 18408315601817714971", "13675066 3 8790883003576744948", "14123255 352 11530478939212103231", "14576447 43 18335134323485543563", "15501527 24 18260552251098135574", "15757776 16 18259697900160900715", "16945 1 17822869588831211656", "1798214 20 18337378427303247647", "18186145 218 15357974521809685689", "18915474 69 18410009953061846519", "193927 3 18201728396271285479", "19422 9 18270403776350956962", "200 152 18040999518352755348", "20281475 54 18339637832918269739", "20291156 8 18341887541668587167", "20388580 30 18267581484990518005", "20671657 53 18335979861360617341", "20871999 31 18114452401842739053", "21054139 6 18334855035143260166", "21256008 61 18335418001854018405", "21501502 16 17606959491085747800", "21634736 98 18265610077505565831", "21637258 2 17561074813258052047", "221490 88 17971478652702327003", "23402539 116 18411138021752801486", "23402655 69 17968371239431261373", "23559900 14 18130776876455260249", "2748010 2 17681017354609723192", "2871803 45 18259699008183322350", "3286 77 18131633396145153296", "33382 64 17203340970468674342", "351380 3 18342455984885485511", "57003041 33 17385446509976425508", "57096353 35 18040725735905045766", "603831 33 18113613439504475915", "7495541 125 17132110264993038490" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3058, 10, -1 }, { 958, 10, -2 }, { 193, 10, -2 }, { 11, 10, -1 }, { 143, 10, -2 }, { 6, 10, -2 }, { -22, 10, -2 }, { -582, 10, -2 }, { 337, 10, -2 }, { 146, 10, -2 }, { 4, 10, -2 }, { 11, 10, -2 }, { 0, 10, 0 }, { -117, 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 { 63065, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1755, 10, -1 } } } } }, 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 { 3, 98, 73, 68, 6, 26, 103, 15, 35, 58, 108, 7, 87, 12, 91, 77, 48, 54, 76, 64, 71, 115, 39, 104, 52, 116, 22, 81, 42, 61, 86, 4, 69, 94, 1, 18, 110, 89, 2, 113, 31, 29, 106, 9, 21, 8, 43, 118, 84, 53, 60, 107, 111, 36, 17, 70, 79, 57, 20, 19, 5, 10, 30, 50, 97, 24, 16, 59, 40, 119, 46, 66, 80, 63, 11, 44, 32, 88, 55, 25, 62, 23, 78, 14, 27, 67, 34, 65, 38, 51, 109, 90, 28, 96, 82, 95, 33, 45, 49, 83, 56, 74, 47, 117, 37, 41, 72, 100, 13, 85, 101, 112, 114, 102, 105, 92, 93, 75, 99 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.36", "10 -0.15", "11 0.48", "12 0.72", "13 0.42", "14 0.28", "15 -0.29", "16 -0.3", "17 0.15", "18 0.15", "19 0.15", "2 -0.43", "20 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.57", "5 0.09", "6 -0.15", "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 { 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 { "5", "1 1 acceptor", "1 16 hydrophobe", "1 3 acceptor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 16, 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 1 } } }