PC-Compounds ::= { { id { id cid 57324057 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 20 }, aid2 { 11, 14, 12, 27, 13, 28, 15, 29, 11, 16, 17, 17, 18, 16, 20, 17, 30, 31, 19, 20, 19, 33, 34, 12, 21, 13, 22, 14, 23, 15, 24, 25, 26, 18, 19, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 11, above 1, top 5, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 23, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 24, 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 }, conformers { { x { { 17573, 10, -4 }, { 28116, 10, -4 }, { 16624, 10, -4 }, { 32982, 10, -4 }, { -3321, 10, -4 }, { -24946, 10, -4 }, { -4903, 10, -4 }, { -864, 10, -3 }, { -28131, 10, -4 }, { -46434, 10, -4 }, { 11699, 10, -4 }, { 1853, 10, -3 }, { 25545, 10, -4 }, { 28606, 10, -4 }, { 30304, 10, -4 }, { -10073, 10, -4 }, { -12681, 10, -4 }, { -23464, 10, -4 }, { -32647, 10, -4 }, { -14738, 10, -4 }, { 13435, 10, -4 }, { 11483, 10, -4 }, { 34657, 10, -4 }, { 3745, 10, -3 }, { 21189, 10, -4 }, { 38624, 10, -4 }, { 23262, 10, -4 }, { 14583, 10, -4 }, { 34086, 10, -4 }, { -15392, 10, -4 }, { 1073, 10, -4 }, { -11474, 10, -4 }, { -52907, 10, -4 }, { -49832, 10, -4 } }, y { { 504, 10, -4 }, { -24201, 10, -4 }, { 8158, 10, -4 }, { 23033, 10, -4 }, { -9935, 10, -4 }, { -15334, 10, -4 }, { 13931, 10, -4 }, { -32563, 10, -4 }, { 20942, 10, -4 }, { 5604, 10, -4 }, { -11352, 10, -4 }, { -13718, 10, -4 }, { -596, 10, -4 }, { 4647, 10, -4 }, { 19692, 10, -4 }, { 1685, 10, -4 }, { -1987, 10, -3 }, { -1876, 10, -4 }, { 8312, 10, -4 }, { 22936, 10, -4 }, { -19437, 10, -4 }, { -16624, 10, -4 }, { -163, 10, -3 }, { -403, 10, -4 }, { 25008, 10, -4 }, { 23145, 10, -4 }, { -32302, 10, -4 }, { 4138, 10, -4 }, { 32686, 10, -4 }, { -40084, 10, -4 }, { -3539, 10, -3 }, { 33161, 10, -4 }, { 13179, 10, -4 }, { -3811, 10, -4 } }, z { { 10375, 10, -4 }, { -7621, 10, -4 }, { -18592, 10, -4 }, { 16777, 10, -4 }, { 3474, 10, -4 }, { 3079, 10, -4 }, { -756, 10, -4 }, { 7063, 10, -4 }, { -3397, 10, -4 }, { -1865, 10, -4 }, { 4645, 10, -4 }, { -8884, 10, -4 }, { -11808, 10, -4 }, { 2157, 10, -4 }, { 3254, 10, -4 }, { 1047, 10, -4 }, { 4618, 10, -4 }, { 841, 10, -4 }, { -1488, 10, -4 }, { -2919, 10, -4 }, { 11811, 10, -4 }, { -16748, 10, -4 }, { -1778, 10, -3 }, { 6251, 10, -4 }, { 368, 10, -4 }, { -2959, 10, -4 }, { -5301, 10, -4 }, { -27207, 10, -4 }, { 17178, 10, -4 }, { 8011, 10, -4 }, { 7761, 10, -4 }, { -4491, 10, -4 }, { -3574, 10, -4 }, { -443, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036AB21900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 495798, 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 { 76262, 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 { "10608611 8 18412544323058015504", "10871710 139 15819025456958506512", "10967382 1 18408605846748333265", "11132069 177 18337386161990793001", "11640471 11 16879085211390316876", "12173636 292 18407757028340906013", "12382932 28 18336547234581681793", "12403259 226 18192993708042781447", "12553582 1 17686639226066266915", "12633257 1 18336808841514552224", "13140716 1 18335985277150983923", "13544592 271 18268141153024552585", "13764800 53 18114194046342757819", "16945 1 18191318271318027039", "1813 80 15938091064756349442", "18186145 218 18262237690780772733", "20510252 161 18411705408903247017", "20525323 117 18265327485541835655", "21041028 32 16538220814221848043", "21524375 3 18189337870730700443", "21947302 44 18201436952458884328", "22802520 49 18341626883786482306", "2334 1 18335708251617778251", "23557571 272 18195254531593376450", "23559900 14 18411141355291131444", "2748010 2 18335431166129364051", "350125 39 18191311472484985169", "5262128 65 17558841589214617812", "633830 44 18271519776801612493", "7097593 13 17970035947559897602", "7364860 26 18342455894532481206", "81228 2 18189909780012145299", "9709674 26 18413109463265734639", "9925002 15 16256721197405205574" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35823, 10, -2 }, { 604, 10, -2 }, { 294, 10, -2 }, { 11, 10, -1 }, { 208, 10, -2 }, { 83, 10, -2 }, { -11, 10, -2 }, { -243, 10, -2 }, { -8, 10, -2 }, { -24, 10, -2 }, { 48, 10, -2 }, { -103, 10, -2 }, { -2, 10, -1 }, { 128, 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 { 780069, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1911, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 17, 20, 25, 19, 8, 14, 21, 22, 24, 16, 12, 23, 9, 5, 4, 15, 7, 13, 18, 3, 11, 2, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.56", "10 -0.9", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.27", "18 0.23", "19 0.41", "2 -0.68", "20 0.47", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "33 0.4", "34 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.88", "9 -0.62" } }, { 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 { 3, 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 { "15", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 donor", "3 7 9 20 cation", "4 5 6 8 17 cation", "5 1 11 12 13 14 rings", "5 5 6 16 17 18 rings", "6 7 9 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }