PC-Compounds ::= { { id { id cid 60160491 }, 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, 50, 51, 52, 53 }, element { o, o, n, n, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 5, 13, 13, 6, 10, 11, 18, 26, 27, 6, 7, 8, 28, 29, 9, 30, 31, 11, 32, 33, 10, 34, 35, 36, 37, 12, 14, 38, 15, 16, 17, 20, 21, 18, 39, 19, 40, 22, 22, 41, 23, 42, 24, 43, 44, 25, 45, 25, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 8, parity any, type tetrahedral }, planar { left 11, ltop 3, lbottom 8, right 12, rtop 38, rbottom 14, 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, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -22474, 10, -4 }, { -17301, 10, -4 }, { 4719, 10, -4 }, { 35296, 10, -4 }, { -11165, 10, -4 }, { -8976, 10, -4 }, { -12767, 10, -4 }, { 198, 10, -3 }, { -1306, 10, -4 }, { 4458, 10, -4 }, { 11982, 10, -4 }, { 25256, 10, -4 }, { -24445, 10, -4 }, { 32361, 10, -4 }, { -36614, 10, -4 }, { 30471, 10, -4 }, { 40977, 10, -4 }, { 37194, 10, -4 }, { 47702, 10, -4 }, { -40375, 10, -4 }, { -44292, 10, -4 }, { 45809, 10, -4 }, { -51816, 10, -4 }, { -55733, 10, -4 }, { -59496, 10, -4 }, { 42249, 10, -4 }, { 26308, 10, -4 }, { -9307, 10, -4 }, { -16192, 10, -4 }, { -1372, 10, -3 }, { -22239, 10, -4 }, { 1232, 10, -4 }, { 4593, 10, -4 }, { 6778, 10, -4 }, { -4634, 10, -4 }, { -1779, 10, -4 }, { 14519, 10, -4 }, { 31678, 10, -4 }, { 23821, 10, -4 }, { 42542, 10, -4 }, { 54407, 10, -4 }, { -34529, 10, -4 }, { -41728, 10, -4 }, { 51267, 10, -4 }, { -54747, 10, -4 }, { -61717, 10, -4 }, { -68404, 10, -4 }, { 39759, 10, -4 }, { 3947, 10, -3 }, { 53112, 10, -4 }, { 25851, 10, -4 }, { 29651, 10, -4 }, { 16068, 10, -4 } }, y { { -8934, 10, -4 }, { 2421, 10, -4 }, { -30425, 10, -4 }, { 30464, 10, -4 }, { -17228, 10, -4 }, { -26034, 10, -4 }, { -26677, 10, -4 }, { -8996, 10, -4 }, { -36971, 10, -4 }, { -41846, 10, -4 }, { -19152, 10, -4 }, { -17634, 10, -4 }, { 563, 10, -4 }, { -6056, 10, -4 }, { 859, 10, -3 }, { 6653, 10, -4 }, { -7807, 10, -4 }, { 17613, 10, -4 }, { 3154, 10, -4 }, { 18843, 10, -4 }, { 5864, 10, -4 }, { 15865, 10, -4 }, { 26373, 10, -4 }, { 13393, 10, -4 }, { 23647, 10, -4 }, { 41913, 10, -4 }, { 32404, 10, -4 }, { -2028, 10, -3 }, { -34237, 10, -4 }, { -21157, 10, -4 }, { -32133, 10, -4 }, { -394, 10, -4 }, { -5542, 10, -4 }, { -32236, 10, -4 }, { -45529, 10, -4 }, { -49873, 10, -4 }, { -45966, 10, -4 }, { -25765, 10, -4 }, { 7688, 10, -4 }, { -17652, 10, -4 }, { 1786, 10, -4 }, { 21123, 10, -4 }, { -2025, 10, -4 }, { 24064, 10, -4 }, { 34357, 10, -4 }, { 11275, 10, -4 }, { 29509, 10, -4 }, { 51141, 10, -4 }, { 43547, 10, -4 }, { 40706, 10, -4 }, { 4292, 10, -3 }, { 26767, 10, -4 }, { 29473, 10, -4 } }, z { { 3651, 10, -4 }, { -15696, 10, -4 }, { 11259, 10, -4 }, { 638, 10, -3 }, { 206, 10, -3 }, { 14376, 10, -4 }, { -10134, 10, -4 }, { 1929, 10, -4 }, { -11621, 10, -4 }, { 1883, 10, -4 }, { 714, 10, -3 }, { 6558, 10, -4 }, { -5967, 10, -4 }, { 866, 10, -4 }, { -3148, 10, -4 }, { 6292, 10, -4 }, { -9964, 10, -4 }, { 889, 10, -4 }, { -15367, 10, -4 }, { -11824, 10, -4 }, { 8172, 10, -4 }, { -9941, 10, -4 }, { -918, 10, -3 }, { 10817, 10, -4 }, { 2141, 10, -4 }, { 844, 10, -4 }, { 17585, 10, -4 }, { 23718, 10, -4 }, { 15276, 10, -4 }, { -1954, 10, -3 }, { -9041, 10, -4 }, { 8679, 10, -4 }, { -812, 10, -3 }, { -17349, 10, -4 }, { -17599, 10, -4 }, { 5992, 10, -4 }, { 492, 10, -4 }, { 9873, 10, -4 }, { 14818, 10, -4 }, { -14305, 10, -4 }, { -23802, 10, -4 }, { -20697, 10, -4 }, { 15185, 10, -4 }, { -14502, 10, -4 }, { -15934, 10, -4 }, { 19631, 10, -4 }, { 4201, 10, -4 }, { 6202, 10, -4 }, { -9629, 10, -4 }, { 162, 10, -3 }, { 20633, 10, -4 }, { 26366, 10, -4 }, { 15007, 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 "0395F9EB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1192255, 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 { 30447, 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 { "10165383 225 18114191804580780558", "10675989 125 18342173324060451816", "10937287 8 18338791312017723451", "11720765 8 18129952148925097150", "11796584 16 12247392350830251157", "12107183 9 18190435308632935512", "12173636 292 18191022507238973414", "12363563 72 11024109875583104934", "12769317 202 18337386024556886785", "12788726 201 17835499884678564171", "12925494 130 18117555120794658853", "13590594 115 17186451135572004003", "13878862 14 17826208736993986477", "13944108 23 17977388239438219500", "13965767 371 17822836655116905324", "14251764 38 17979066412742676972", "14251764 75 18411422834109596281", "1454969 45 18411418441349537055", "14790565 3 18411700993676801367", "14848178 5 9727630588167199245", "14848178 96 18411131450511367569", "14955137 171 17973712594089968978", "15082195 135 18196911341752103735", "151778 21 18335977588716353432", "15238133 3 18408600367018780328", "15322687 12 18411697673314186760", "16992727 255 18189070823372375964", "1768 85 18410299099245968745", "18335252 114 18195521502370557455", "20238998 120 17185874437755815619", "20465049 17 18266752298388483710", "20567600 9 18127132974524472001", "21033648 29 18409168852536810376", "21365058 113 17550117956808071191", "21458453 9 18042143079977561881", "21716022 299 14259679967194935863", "22122407 14 18125729985499393489", "23559900 14 17830450580077079891", "23845131 108 18187364324969175067", "3178227 256 18263649472232096146", "3298306 158 18337386042000746909", "376196 1 18334575728876978203", "469060 322 16589139622880036567", "474 4 18340204081686285675", "508706 21 17978791539061790688", "5252454 2 18187642526995553052", "633830 44 18342731923063250205", "7808743 9 17969512683083373668" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53395, 10, -2 }, { 1196, 10, -2 }, { 54, 10, -1 }, { 141, 10, -2 }, { 953, 10, -2 }, { 77, 10, -2 }, { -4, 10, -2 }, { -1514, 10, -2 }, { -151, 10, -2 }, { -276, 10, -2 }, { 74, 10, -2 }, { -16, 10, -2 }, { -8, 10, -2 }, { 83, 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 { 1159848, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2916, 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 { 1, 70, 24, 111, 76, 32, 55, 106, 42, 29, 105, 4, 54, 91, 93, 77, 100, 21, 94, 113, 98, 30, 58, 121, 107, 61, 83, 85, 67, 116, 120, 51, 72, 119, 78, 92, 80, 65, 15, 35, 104, 110, 57, 34, 59, 102, 108, 53, 12, 74, 114, 68, 84, 69, 118, 71, 73, 33, 81, 13, 47, 60, 75, 20, 9, 95, 115, 45, 22, 52, 117, 88, 79, 103, 41, 31, 5, 62, 86, 64, 14, 87, 82, 50, 40, 56, 16, 99, 96, 43, 3, 89, 39, 101, 109, 11, 2, 90, 6, 27, 8, 25, 38, 10, 97, 112, 26, 66, 7, 37, 28, 23, 49, 36, 48, 19, 63, 18, 46, 44, 17 } } } } }, 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 -0.43", "10 0.37", "11 -0.04", "12 -0.18", "13 0.63", "14 0.03", "15 0.09", "16 -0.15", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.37", "27 0.37", "3 -0.84", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.28", "6 0.37", "8 0.14" } }, { 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 { "6", "1 2 acceptor", "1 3 cation", "1 4 cation", "6 14 16 17 18 19 22 rings", "6 15 20 21 23 24 25 rings", "8 3 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }