PC-Compounds ::= { { id { id cid 8832053 }, 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 }, element { cl, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 23, 13, 17, 9, 19, 10, 27, 22, 12, 17, 22, 25, 40, 11, 14, 16, 10, 15, 11, 28, 13, 20, 21, 15, 29, 30, 18, 31, 18, 32, 22, 33, 34, 23, 35, 24, 36, 24, 39, 26, 37, 38, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 8, lbottom 31, right 18, rtop 32, rbottom 17, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 88458, 10, -4 }, { 43859, 10, -4 }, { -44839, 10, -4 }, { -28874, 10, -4 }, { -69702, 10, -4 }, { 39739, 10, -4 }, { -74549, 10, -4 }, { -3814, 10, -4 }, { -31372, 10, -4 }, { -23356, 10, -4 }, { -9577, 10, -4 }, { 53421, 10, -4 }, { 57622, 10, -4 }, { -11831, 10, -4 }, { -2561, 10, -3 }, { 10751, 10, -4 }, { 33776, 10, -4 }, { 19867, 10, -4 }, { -52966, 10, -4 }, { 63136, 10, -4 }, { 7116, 10, -3 }, { -6652, 10, -3 }, { 76632, 10, -4 }, { 8057, 10, -3 }, { -87992, 10, -4 }, { -87996, 10, -4 }, { -19992, 10, -4 }, { -3191, 10, -4 }, { -7494, 10, -4 }, { -31429, 10, -4 }, { 14054, 10, -4 }, { 1653, 10, -3 }, { -48538, 10, -4 }, { -5442, 10, -3 }, { 60017, 10, -4 }, { 74306, 10, -4 }, { -93227, 10, -4 }, { -93065, 10, -4 }, { 91073, 10, -4 }, { -70894, 10, -4 }, { -82867, 10, -4 }, { -82896, 10, -4 }, { -98254, 10, -4 }, { -26075, 10, -4 }, { -12776, 10, -4 }, { -15168, 10, -4 } }, y { { 24563, 10, -4 }, { -18375, 10, -4 }, { -404, 10, -3 }, { -24412, 10, -4 }, { -7379, 10, -4 }, { 7078, 10, -4 }, { 15316, 10, -4 }, { 1351, 10, -4 }, { -2349, 10, -4 }, { -1258, 10, -3 }, { -10729, 10, -4 }, { 5255, 10, -4 }, { -8071, 10, -4 }, { 11582, 10, -4 }, { 9733, 10, -4 }, { 3305, 10, -4 }, { -4604, 10, -4 }, { -6671, 10, -4 }, { 7617, 10, -4 }, { 15461, 10, -4 }, { -1153, 10, -3 }, { 4105, 10, -4 }, { 12088, 10, -4 }, { -1238, 10, -4 }, { 14783, 10, -4 }, { 14097, 10, -4 }, { -34357, 10, -4 }, { -18386, 10, -4 }, { 21032, 10, -4 }, { 17846, 10, -4 }, { 13672, 10, -4 }, { -17001, 10, -4 }, { 14963, 10, -4 }, { 12063, 10, -4 }, { 25865, 10, -4 }, { -21914, 10, -4 }, { 23766, 10, -4 }, { 6016, 10, -4 }, { -3856, 10, -4 }, { 244, 10, -2 }, { 2276, 10, -3 }, { 5097, 10, -4 }, { 13943, 10, -4 }, { -43115, 10, -4 }, { -37591, 10, -4 }, { -31118, 10, -4 } }, z { { -4312, 10, -4 }, { -174, 10, -4 }, { 7971, 10, -4 }, { -2142, 10, -4 }, { -1974, 10, -4 }, { 443, 10, -4 }, { -409, 10, -4 }, { 4533, 10, -4 }, { 6801, 10, -4 }, { 1739, 10, -4 }, { 604, 10, -4 }, { -945, 10, -4 }, { -1473, 10, -4 }, { 9596, 10, -4 }, { 10728, 10, -4 }, { 3338, 10, -4 }, { 948, 10, -4 }, { 2334, 10, -4 }, { 6746, 10, -4 }, { -1841, 10, -4 }, { -2859, 10, -4 }, { 992, 10, -4 }, { -3222, 10, -4 }, { -3723, 10, -4 }, { -568, 10, -3 }, { -20812, 10, -4 }, { -7206, 10, -4 }, { -3601, 10, -4 }, { 12777, 10, -4 }, { 15001, 10, -4 }, { 3212, 10, -4 }, { 2784, 10, -4 }, { -112, 10, -4 }, { 16657, 10, -4 }, { -1445, 10, -4 }, { -3258, 10, -4 }, { -2264, 10, -4 }, { -1518, 10, -4 }, { -48, 10, -2 }, { 23, 10, -2 }, { -25123, 10, -4 }, { -24397, 10, -4 }, { -2462, 10, -3 }, { -9705, 10, -4 }, { 375, 10, -4 }, { -16492, 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 "0086C43500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 737321, 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 { 4068, 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 { "10595046 47 18341618140282691554", "10835480 77 18408326592016565816", "11315181 36 18201728370548584457", "11456790 92 12757146879110981148", "11578821 258 18334861648987403284", "11638347 137 10087921878393231220", "12236239 1 18408045130515678594", "12838862 33 18341600508555659818", "14117953 113 18411987940447285004", "14150022 121 13479124667400244199", "14251764 18 17632582638607460234", "14251764 46 18411419501019133169", "15183329 4 18272653428459455067", "15247644 1 14117806791678919372", "15461852 350 17632578283800817951", "15849732 13 18260269646724205231", "1754911 235 18341895186077540444", "1818759 1 12895352209647367717", "20505436 4 18113611292153567859", "21150785 3 17561363976315853897", "21792934 111 18413100659949062424", "23559900 14 18130783520832678664", "23569943 247 12317809478258286356", "23576562 1 17987509484996150013", "246663 6 12463568482939683629", "249057 3 18412828005532079584", "335352 9 18272930531876863129", "3633792 109 18341335483493447385", "4073 2 18261119629806859234", "4093350 32 16298659499971986744", "4325135 7 18412549817054371036", "437795 83 18266451020114773637", "4874694 18 18273213102313373182", "54039377 194 17560513024222524951", "563151 97 18199472053015028553", "6009941 240 17748832929687319283", "67123 10 18408605868798020435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5338, 10, -1 }, { 3004, 10, -2 }, { 239, 10, -2 }, { 98, 10, -2 }, { 812, 10, -2 }, { 123, 10, -2 }, { -25, 10, -2 }, { -185, 10, -1 }, { -1029, 10, -2 }, { -41, 10, -2 }, { -61, 10, -2 }, { 183, 10, -2 }, { -28, 10, -2 }, { 38, 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 { 1119782, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3038, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 35, 30, 32, 1, 46, 33, 25, 29, 31, 49, 8, 28, 42, 21, 2, 16, 19, 18, 11, 43, 24, 27, 45, 23, 40, 44, 47, 17, 38, 34, 22, 37, 7, 12, 41, 6, 14, 39, 20, 26, 5, 13, 9, 10, 36, 48, 15, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 0.08", "11 -0.15", "12 0.23", "13 0.04", "14 -0.15", "15 -0.15", "16 -0.18", "17 0.33", "18 -0.11", "19 0.34", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.57", "23 0.18", "24 -0.15", "25 0.3", "27 0.28", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "39 0.15", "4 -0.36", "40 0.37", "5 -0.57", "6 -0.57", "7 -0.73", "8 0.03", "9 0.08" } }, { 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 { 8, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 2 6 12 13 17 rings", "6 12 13 20 21 23 24 rings", "6 8 9 10 11 14 15 rings" } } }, count { heavy-atom 27, 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 2 } } }