PC-Compounds ::= { { id { id cid 53323792 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20 }, aid2 { 7, 10, 5, 8, 21, 6, 7, 12, 7, 9, 10, 13, 11, 14, 10, 22, 16, 18, 15, 23, 17, 24, 19, 25, 17, 27, 20, 26, 28, 29, 30, 31, 20, 32, 33 }, order { double, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, 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, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { -8605, 10, -4 }, { -16924, 10, -4 }, { 13197, 10, -4 }, { -24244, 10, -4 }, { 751, 10, -4 }, { -26513, 10, -4 }, { -10551, 10, -4 }, { 25457, 10, -4 }, { -1694, 10, -4 }, { -15245, 10, -4 }, { 37242, 10, -4 }, { -35042, 10, -4 }, { -39537, 10, -4 }, { 25803, 10, -4 }, { -48019, 10, -4 }, { 49375, 10, -4 }, { -50262, 10, -4 }, { 37155, 10, -4 }, { 37936, 10, -4 }, { 49722, 10, -4 }, { 13479, 10, -4 }, { 6246, 10, -4 }, { -33567, 10, -4 }, { -41525, 10, -4 }, { 16904, 10, -4 }, { 58653, 10, -4 }, { -56385, 10, -4 }, { -60373, 10, -4 }, { 30086, 10, -4 }, { 34428, 10, -4 }, { 4699, 10, -3 }, { 38223, 10, -4 }, { 59171, 10, -4 } }, y { { -23824, 10, -4 }, { 27316, 10, -4 }, { -8679, 10, -4 }, { -6544, 10, -4 }, { -3065, 10, -4 }, { 6799, 10, -4 }, { -12087, 10, -4 }, { -2515, 10, -4 }, { 9701, 10, -4 }, { 15569, 10, -4 }, { -7167, 10, -4 }, { -1479, 10, -3 }, { 11926, 10, -4 }, { 8404, 10, -4 }, { -9659, 10, -4 }, { -9, 10, -2 }, { 3672, 10, -4 }, { -18848, 10, -4 }, { 14672, 10, -4 }, { 1002, 10, -3 }, { -1875, 10, -3 }, { 16475, 10, -4 }, { -2522, 10, -3 }, { 22287, 10, -4 }, { 12098, 10, -4 }, { -4403, 10, -4 }, { -1607, 10, -3 }, { 7642, 10, -4 }, { -17206, 10, -4 }, { -27992, 10, -4 }, { -20501, 10, -4 }, { 23122, 10, -4 }, { 14888, 10, -4 } }, z { { -4563, 10, -4 }, { 8478, 10, -4 }, { 1873, 10, -4 }, { -1519, 10, -4 }, { 2077, 10, -4 }, { 1863, 10, -4 }, { -1575, 10, -4 }, { -864, 10, -4 }, { 5288, 10, -4 }, { 5448, 10, -4 }, { 4967, 10, -4 }, { -4901, 10, -4 }, { 187, 10, -3 }, { -9536, 10, -4 }, { -4886, 10, -4 }, { 2127, 10, -4 }, { -1508, 10, -4 }, { 14283, 10, -4 }, { -12377, 10, -4 }, { -6546, 10, -4 }, { 3061, 10, -4 }, { 8284, 10, -4 }, { -7575, 10, -4 }, { 4471, 10, -4 }, { -14556, 10, -4 }, { 6572, 10, -4 }, { -7513, 10, -4 }, { -1505, 10, -4 }, { 22486, 10, -4 }, { 8913, 10, -4 }, { 18819, 10, -4 }, { -19195, 10, -4 }, { -8776, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032DA81000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 710689, 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 { 35542, 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 { "10062212 137 18411975867273265655", "10498660 4 18342742900963059941", "10759866 29 18334298686448623102", "10906281 52 18270975557458609419", "12107183 9 17686614641656887352", "12236239 1 18334293167310009674", "12390115 104 17487635034958409977", "12403814 3 17967811639768667389", "12788726 201 18201165377197629817", "13167823 11 18334574620616945522", "13533116 47 18187078421548586970", "13583140 156 17531258278379002481", "13862211 1 18272081730349092231", "14386348 63 16487258776792171452", "14739800 52 18270949267985572440", "14790565 3 18199479774981825921", "15196674 1 18411419501008551063", "15342168 16 16951703556701185044", "16752209 62 18272368654995391962", "17349148 13 18410571760501024622", "17492 89 18337391535079821978", "1813 80 17606962790174921930", "18681886 176 18343582975987730020", "200 152 18335138708657338517", "20511986 3 18335404794903520780", "20645477 70 17676764293341467306", "20715895 44 17974560296037826061", "21033648 29 16009016324139708501", "21267235 1 18411145752704684991", "2297311 6 17989498423830592444", "23175994 123 15985105236586743483", "23402539 116 18272083911564263653", "23557571 272 17417537925533485856", "23558518 356 17979924809026947115", "23559900 14 18059583438622082718", "2838139 119 17315618622699467029", "3004659 81 18408885105785845174", "312423 11 18263092045601420322", "335352 9 18271520988535940287", "34797466 226 17203333363553922396", "3545911 37 18261114084481223030", "4340502 62 16950287304041265539", "474 4 17677056853770979228", "5104073 3 18409167705521502040", "537710 114 18411983572033066529", "6034566 193 16302919222998808716", "67856867 119 18335415811964315208", "7164475 11 18338514128024623372", "9709674 26 18341622494625649446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 1107, 10, -2 }, { 209, 10, -2 }, { 97, 10, -2 }, { 207, 10, -2 }, { 9, 10, -2 }, { 3, 10, -2 }, { 26, 10, -2 }, { -118, 10, -2 }, { -26, 10, -2 }, { 26, 10, -2 }, { 63, 10, -2 }, { 5, 10, -2 }, { -185, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 875203, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2101, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 9, 14, 1, 5, 16, 15, 12, 13, 3, 4, 17, 19, 11, 18, 8, 7, 10, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.47", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.6", "32 0.15", "33 0.15", "4 0.09", "5 0.11", "6 0.09", "7 0.47", "8 0.1", "9 -0.14" } }, { 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 { 2, 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 9 10 rings", "6 4 6 12 13 15 17 rings", "6 8 11 14 16 19 20 rings" } } }, count { heavy-atom 20, 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 3 } } }