PC-Compound ::= { id { id cid 21089 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, n, n, n, 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, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 21, 21 }, aid2 { 5, 7, 8, 9, 16, 17, 14, 29, 15, 30, 18, 20, 34, 35, 13, 36, 17, 19, 20, 20, 22, 22, 33, 15, 16, 23, 17, 24, 18, 25, 26, 27, 28, 21, 31, 22, 32 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 15, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 17, bottom 14, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 14, bottom 18, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 11, bottom 15, below 26, parity clockwise, 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, 32, 33, 34, 35, 36 }, conformers { { x { { -36951, 10, -4 }, { -8013, 10, -4 }, { -14369, 10, -4 }, { 7503, 10, -4 }, { -29997, 10, -4 }, { 31793, 10, -4 }, { -26404, 10, -4 }, { -49101, 10, -4 }, { -40976, 10, -4 }, { 52727, 10, -4 }, { 13169, 10, -4 }, { 35663, 10, -4 }, { 39561, 10, -4 }, { -14807, 10, -4 }, { -779, 10, -4 }, { -19705, 10, -4 }, { 3762, 10, -4 }, { -259, 10, -2 }, { 8349, 10, -4 }, { 27177, 10, -4 }, { 16344, 10, -4 }, { 30954, 10, -4 }, { -21091, 10, -4 }, { -1156, 10, -4 }, { -26669, 10, -4 }, { 8184, 10, -4 }, { -1893, 10, -3 }, { -34666, 10, -4 }, { -9718, 10, -4 }, { 16486, 10, -4 }, { -2316, 10, -4 }, { 12661, 10, -4 }, { 37048, 10, -4 }, { -28127, 10, -4 }, { -55512, 10, -4 }, { 56511, 10, -4 } }, y { { -2002, 10, -3 }, { 10069, 10, -4 }, { 38192, 10, -4 }, { 32341, 10, -4 }, { -6528, 10, -4 }, { 18086, 10, -4 }, { -25475, 10, -4 }, { -14326, 10, -4 }, { -29943, 10, -4 }, { -22827, 10, -4 }, { 4716, 10, -4 }, { -3882, 10, -4 }, { -26399, 10, -4 }, { 26202, 10, -4 }, { 2164, 10, -3 }, { 14969, 10, -4 }, { 15367, 10, -4 }, { 3353, 10, -4 }, { -8044, 10, -4 }, { 6867, 10, -4 }, { -18507, 10, -4 }, { -15852, 10, -4 }, { 28104, 10, -4 }, { 14284, 10, -4 }, { 18522, 10, -4 }, { 22829, 10, -4 }, { -1028, 10, -4 }, { 6911, 10, -4 }, { 36415, 10, -4 }, { 28803, 10, -4 }, { -9618, 10, -4 }, { -28494, 10, -4 }, { -35935, 10, -4 }, { -34086, 10, -4 }, { -20662, 10, -4 }, { -29668, 10, -4 } }, z { { 381, 10, -4 }, { 11308, 10, -4 }, { 3081, 10, -4 }, { -12125, 10, -4 }, { 6018, 10, -4 }, { 5633, 10, -4 }, { -10597, 10, -4 }, { -8644, 10, -4 }, { 10896, 10, -4 }, { -2508, 10, -4 }, { 2994, 10, -4 }, { 1439, 10, -4 }, { -288, 10, -3 }, { -4652, 10, -4 }, { -8065, 10, -4 }, { 4384, 10, -4 }, { 5002, 10, -4 }, { -3271, 10, -4 }, { 509, 10, -4 }, { 3466, 10, -4 }, { -1478, 10, -4 }, { -891, 10, -4 }, { -13391, 10, -4 }, { -16191, 10, -4 }, { 12066, 10, -4 }, { 11709, 10, -4 }, { -10452, 10, -4 }, { -8786, 10, -4 }, { 11426, 10, -4 }, { -13279, 10, -4 }, { 193, 10, -4 }, { -341, 10, -3 }, { -5197, 10, -4 }, { -14967, 10, -4 }, { -12515, 10, -4 }, { 3271, 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 "0000526100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 292092, 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 { 71144, 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 { "10616163 171 18267868276588686358", "116883 192 18408315593117224893", "12403259 226 18339356371448933720", "12506688 2 18341893038841545689", "12553582 1 18337686320370347899", "12633257 1 17916315947914208795", "13004483 165 18339912758470910351", "13140716 1 18340773654162617035", "13533116 47 17978236286202058363", "13544653 18 18341613758672179555", "138480 1 15240039435471762141", "14251705 54 18337110193351871291", "14790565 3 17473824403802903876", "14863182 85 17904203981110231988", "15352361 1 18410854382424245031", "15422964 175 18338228379444741781", "17357779 13 18339344332365504911", "19141452 34 18268435629152462201", "20291156 8 18411982494181014967", "20645477 70 17901655296683734967", "21452121 199 18336536231039162265", "221490 88 18412546492407007066", "23557571 272 18263905722496885048", "23559900 14 18340194207556732080", "2871803 45 18335695040161375115", "46194498 28 17606104316247769375", "5104073 3 18200025141296355202", "6443956 14 18337667646037421045", "8809292 202 18265899051336718434", "9709674 26 18340480067372993053" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38883, 10, -2 }, { 81, 10, -1 }, { 433, 10, -2 }, { 91, 10, -2 }, { 155, 10, -2 }, { 13, 10, -1 }, { -4, 10, -2 }, { -909, 10, -2 }, { -26, 10, -2 }, { -147, 10, -2 }, { -51, 10, -2 }, { -44, 10, -2 }, { 9, 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 { 798674, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2256, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 27, 6, 41, 12, 45, 21, 37, 14, 43, 2, 33, 11, 39, 17, 10, 23, 28, 36, 18, 20, 35, 32, 19, 30, 31, 5, 40, 7, 34, 16, 42, 29, 15, 9, 26, 38, 8, 22, 24, 4, 13, 3, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 1.51", "10 -0.38", "11 -0.47", "12 -0.66", "13 -0.47", "14 0.28", "15 0.28", "16 0.28", "17 0.58", "18 0.28", "19 -0.04", "2 -0.56", "20 0.84", "21 -0.14", "22 0.49", "29 0.4", "3 -0.68", "30 0.4", "31 0.15", "32 0.15", "33 0.4", "34 0.5", "35 0.5", "36 0.4", "4 -0.68", "5 -0.55", "6 -0.57", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "14", "1 12 donor", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 9 anion", "5 2 14 15 16 17 rings", "6 11 12 19 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }