PC-Compounds ::= { { id { id cid 254021 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17 }, aid2 { 8, 9, 14, 25, 26, 5, 6, 10, 7, 12, 8, 11, 9, 13, 9, 15, 18, 14, 19, 16, 20, 17, 21, 15, 22, 17, 23, 24 }, order { double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -8557, 10, -4 }, { 17742, 10, -4 }, { -47342, 10, -4 }, { -4912, 10, -4 }, { 9923, 10, -4 }, { -1143, 10, -3 }, { 17851, 10, -4 }, { -351, 10, -3 }, { 11431, 10, -4 }, { -13237, 10, -4 }, { -25423, 10, -4 }, { 16865, 10, -4 }, { 31877, 10, -4 }, { -33287, 10, -4 }, { -27198, 10, -4 }, { 30853, 10, -4 }, { 38354, 10, -4 }, { -9137, 10, -4 }, { -30213, 10, -4 }, { 11624, 10, -4 }, { 37877, 10, -4 }, { -33167, 10, -4 }, { 35838, 10, -4 }, { 492, 10, -2 }, { -51752, 10, -4 }, { -53035, 10, -4 } }, y { { 2895, 10, -3 }, { 27412, 10, -4 }, { -3914, 10, -4 }, { -7076, 10, -4 }, { -7943, 10, -4 }, { 541, 10, -3 }, { 3699, 10, -4 }, { 17826, 10, -4 }, { 16954, 10, -4 }, { -18452, 10, -4 }, { 6507, 10, -4 }, { -20211, 10, -4 }, { 3158, 10, -4 }, { -4949, 10, -4 }, { -17423, 10, -4 }, { -20814, 10, -4 }, { -9135, 10, -4 }, { -28512, 10, -4 }, { 16272, 10, -4 }, { -29726, 10, -4 }, { 1222, 10, -3 }, { -26511, 10, -4 }, { -30466, 10, -4 }, { -9601, 10, -4 }, { 5187, 10, -4 }, { -12273, 10, -4 } }, z { { -11, 10, -4 }, { 25, 10, -4 }, { -1, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { -7, 10, -4 }, { 0, 10, 0 }, { -6, 10, -4 }, { 5, 10, -4 }, { 14, 10, -4 }, { -11, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { -2, 10, -4 }, { 1, 10, -3 }, { -6, 10, -4 }, { -7, 10, -4 }, { 25, 10, -4 }, { -18, 10, -4 }, { -2, 10, -4 }, { -5, 10, -4 }, { 19, 10, -4 }, { -8, 10, -4 }, { -1, 10, -3 }, { -17, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0003E04500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 600184, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3557, 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 { "10319926 262 17835492962272998106", "10618630 7 18409449167724235646", "10967382 1 18338517542249200038", "11132069 177 18411975862656434674", "11471102 20 18410007762580825375", "11578080 2 17242144917708750516", "11680986 33 18265054819943936899", "116883 192 18341335470281569390", "12032990 46 18410296886804775187", "12553582 1 18411135822877427254", "13140716 1 18266734877852957410", "13221675 6 18410293609691948346", "13583140 156 14260779530346799191", "138480 1 18410575132103404684", "14115302 16 17894925034842432550", "14178342 30 17838602715118343657", "14790565 3 17691414013939181752", "15042514 8 17832987148537588610", "15196674 1 18410573942201784679", "15442244 35 18412547587343930289", "15536298 74 18271526506445360560", "16945 1 18410573976746269284", "17357779 13 18263064570695628405", "193761 8 18410856534060357572", "19591789 44 16251673764402159463", "200 152 18131624595809683951", "20510252 161 18199465459322279280", "20559304 39 18410013243201584150", "20645477 70 18263918994446787847", "21029758 11 18340761568583614141", "21267235 1 18410865334342942982", "21296965 67 18411417267620288891", "21501502 16 18339369569266405092", "221357 26 18265311986065226845", "221490 88 18191593158021062771", "22721475 48 18410859841142522762", "2334 1 17978511158810967712", "23402539 116 18270106920869844031", "23463225 33 18411139159897983830", "23557571 272 18129105516086706966", "23559900 14 17693933000359567638", "2748010 2 18122063366895043980", "3091708 16 9139455668951646152", "335352 9 18266741277264661629", "34934 24 18339916103897051558", "352729 6 17546442280597696724", "5104073 3 18411136900782272714", "54173680 148 17906453221407920610", "7364860 26 18341331209895681096", "7832392 63 18269552900348538239", "81228 2 18194132827827273802", "84936 182 17842559831613166113", "8809292 202 18260270775784146051", "9709674 26 18337956800067990947" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33313, 10, -2 }, { 621, 10, -2 }, { 279, 10, -2 }, { 6, 10, -1 }, { 215, 10, -2 }, { 134, 10, -2 }, { 0, 10, 0 }, { -258, 10, -2 }, { 0, 10, 0 }, { -72, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 752102, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1729, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "3 -0.9", "6 0.09", "7 0.09", "8 0.48", "9 0.48" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 4 5 6 7 8 9 rings", "6 4 6 10 11 14 15 rings", "6 5 7 12 13 16 17 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 5 } } }