PC-Compounds ::= { { id { id cid 70004531 }, 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, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16 }, aid2 { 7, 28, 13, 16, 8, 17, 31, 17, 7, 8, 18, 19, 10, 20, 9, 11, 12, 21, 22, 23, 14, 24, 15, 25, 14, 15, 26, 27, 17, 29, 30 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 10, below 20, parity any, type tetrahedral } }, 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 { { 52459, 10, -4 }, { -2983, 10, -3 }, { 2935, 10, -3 }, { -60129, 10, -4 }, { -53839, 10, -4 }, { 35035, 10, -4 }, { 49677, 10, -4 }, { 25437, 10, -4 }, { 10818, 10, -4 }, { 59099, 10, -4 }, { 6189, 10, -4 }, { 1788, 10, -4 }, { -165, 10, -2 }, { -7469, 10, -4 }, { -11872, 10, -4 }, { -38753, 10, -4 }, { -5146, 10, -3 }, { 32295, 10, -4 }, { 33814, 10, -4 }, { 51799, 10, -4 }, { 57594, 10, -4 }, { 57629, 10, -4 }, { 69538, 10, -4 }, { 12838, 10, -4 }, { 5161, 10, -4 }, { -11025, 10, -4 }, { -18542, 10, -4 }, { 61712, 10, -4 }, { -41188, 10, -4 }, { -34523, 10, -4 }, { -68526, 10, -4 } }, y { { 318, 10, -3 }, { -4999, 10, -4 }, { 17309, 10, -4 }, { 8127, 10, -4 }, { -13353, 10, -4 }, { -603, 10, -3 }, { -1605, 10, -4 }, { 5674, 10, -4 }, { 2852, 10, -4 }, { -13253, 10, -4 }, { -10293, 10, -4 }, { 13359, 10, -4 }, { -2422, 10, -4 }, { -12931, 10, -4 }, { 10722, 10, -4 }, { 5033, 10, -4 }, { -1369, 10, -4 }, { -11389, 10, -4 }, { -12562, 10, -4 }, { 6478, 10, -4 }, { -2129, 10, -3 }, { -17316, 10, -4 }, { -10067, 10, -4 }, { -18776, 10, -4 }, { 23674, 10, -4 }, { -23188, 10, -4 }, { 19156, 10, -4 }, { 6165, 10, -4 }, { 1188, 10, -3 }, { 104, 10, -2 }, { 4218, 10, -4 } }, z { { -14357, 10, -4 }, { 5572, 10, -4 }, { 2021, 10, -4 }, { -8448, 10, -4 }, { -4228, 10, -4 }, { -322, 10, -4 }, { -1212, 10, -4 }, { 1451, 10, -4 }, { 2552, 10, -4 }, { 1492, 10, -4 }, { 1952, 10, -4 }, { 417, 10, -3 }, { 4582, 10, -4 }, { 2966, 10, -4 }, { 5183, 10, -4 }, { 744, 10, -4 }, { -4116, 10, -4 }, { -9482, 10, -4 }, { 8396, 10, -4 }, { 5874, 10, -4 }, { -5802, 10, -4 }, { 11546, 10, -4 }, { 549, 10, -4 }, { 702, 10, -4 }, { 4723, 10, -4 }, { 249, 10, -3 }, { 6702, 10, -4 }, { -14508, 10, -4 }, { 8934, 10, -4 }, { -7839, 10, -4 }, { -11679, 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 "042C2F3300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 408821, 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 { 4066, 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 { "10354089 29 11746937581416324750", "106641 1 9799395742271738757", "11401426 45 18343017796218379411", "12555020 224 18411135840073393511", "12596602 18 11743842456105358879", "12670543 26 18335137562006520221", "13533116 47 13686310050010652180", "13690532 89 18412265021630077864", "13760787 19 16877941659067745355", "13862211 1 18343300366295991738", "1420 363 17060623304167356231", "14251732 16 11239704297237422014", "14251752 14 18041554741612460692", "14911166 2 18410576197112356209", "15048467 5 12829207771509802783", "15099037 51 18410013238621890658", "15242439 84 18187083966145234721", "17834072 33 18341612645943334047", "17834072 8 18408603664646373725", "17834076 25 16515685537563445171", "18222031 100 17918000468917111660", "187816 3 18408887330241054331", "200 152 17918274242379046897", "20374829 77 18342455941291694915", "20645477 70 18343867723291813374", "21150785 3 17968382354469045886", "21267235 1 18341619230555616163", "21637258 2 15697712632144265301", "22079108 93 13686286973014265590", "22224240 67 7925908184712219333", "23035841 295 18131070442213074243", "23218964 4 18187644687021269674", "23402539 116 18131632257741209049", "23402655 69 18410566255138908661", "23536379 177 16877661249216452330", "23559900 14 18270676583931041192", "293599 30 12179845000269863857", "29717793 49 17560804324918551477", "300161 21 13262393392886189961", "3004659 81 18186803548611700114", "3286 77 17275384313435621648", "3545911 37 18260828194652678467", "3759504 43 17385728031945160347", "4340502 62 13614522956859736860", "449060 50 9511461113373295480", "465052 167 18131074844222230678", "4990 188 18202286900690559327", "542803 24 15357695288341562953", "59682541 35 9222932799809366213", "59755656 215 18336546019159093766" } }, { 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 }, { 1373, 10, -2 }, { 14, 10, -1 }, { 81, 10, -2 }, { 271, 10, -2 }, { 8, 10, -2 }, { 13, 10, -2 }, { -259, 10, -2 }, { 417, 10, -2 }, { -26, 10, -2 }, { -1, 10, -1 }, { -17, 10, -2 }, { 5, 10, -2 }, { -12, 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 { 656537, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1846, 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, 89, 37, 59, 63, 21, 68, 23, 13, 61, 92, 49, 3, 107, 96, 40, 97, 56, 69, 83, 95, 79, 44, 5, 52, 93, 110, 17, 100, 105, 87, 15, 42, 106, 84, 32, 29, 66, 64, 19, 85, 43, 88, 30, 20, 102, 104, 82, 71, 116, 115, 38, 111, 117, 94, 11, 22, 34, 26, 10, 103, 31, 99, 35, 9, 113, 81, 51, 101, 6, 47, 36, 48, 114, 4, 27, 70, 16, 98, 45, 2, 112, 80, 18, 118, 53, 39, 76, 74, 46, 72, 86, 7, 60, 91, 8, 90, 41, 78, 54, 58, 62, 25, 65, 120, 14, 55, 24, 119, 33, 57, 28, 73, 67, 12, 75, 50, 109, 77, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.68", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 0.34", "17 0.66", "2 -0.36", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "3 -0.57", "31 0.5", "4 -0.65", "5 -0.57", "6 0.06", "7 0.28", "8 0.42", "9 0.09" } }, { 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 17 anion", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }