PC-Compounds ::= { { id { id cid 5328779 }, 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 { o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21 }, aid2 { 16, 35, 19, 36, 12, 6, 12, 25, 22, 7, 23, 24, 9, 10, 11, 14, 15, 17, 26, 18, 27, 13, 28, 13, 22, 16, 29, 20, 30, 19, 21, 31, 21, 32, 20, 33, 34 }, order { single, single, single, single, double, single, single, single, triple, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 8, lbottom 28, right 13, rtop 12, rbottom 22, parity same, type planar } }, 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 { { -58577, 10, -4 }, { -64882, 10, -4 }, { 12969, 10, -4 }, { 20095, 10, -4 }, { -7433, 10, -4 }, { 33622, 10, -4 }, { 42877, 10, -4 }, { -26137, 10, -4 }, { 49602, 10, -4 }, { 44627, 10, -4 }, { -12337, 10, -4 }, { 10702, 10, -4 }, { -2798, 10, -4 }, { -35895, 10, -4 }, { -29146, 10, -4 }, { -48977, 10, -4 }, { 58199, 10, -4 }, { 53223, 10, -4 }, { -52141, 10, -4 }, { -42226, 10, -4 }, { 60009, 10, -4 }, { -5376, 10, -4 }, { 36956, 10, -4 }, { 33656, 10, -4 }, { 17748, 10, -4 }, { 48252, 10, -4 }, { 39439, 10, -4 }, { -1031, 10, -3 }, { -33493, 10, -4 }, { -21509, 10, -4 }, { 63478, 10, -4 }, { 54641, 10, -4 }, { -44554, 10, -4 }, { 66703, 10, -4 }, { -67004, 10, -4 }, { -65192, 10, -4 } }, y { { -1359, 10, -3 }, { 11545, 10, -4 }, { -4691, 10, -4 }, { -13381, 10, -4 }, { -11731, 10, -4 }, { -16299, 10, -4 }, { -4728, 10, -4 }, { 2913, 10, -4 }, { -3728, 10, -4 }, { 4873, 10, -4 }, { -111, 10, -4 }, { -7717, 10, -4 }, { -5413, 10, -4 }, { -6864, 10, -4 }, { 15491, 10, -4 }, { -3996, 10, -4 }, { 7021, 10, -4 }, { 15623, 10, -4 }, { 8617, 10, -4 }, { 1836, 10, -3 }, { 16697, 10, -4 }, { -8889, 10, -4 }, { -25128, 10, -4 }, { -1907, 10, -3 }, { -15538, 10, -4 }, { -11197, 10, -4 }, { 4138, 10, -4 }, { 2444, 10, -4 }, { -16713, 10, -4 }, { 23169, 10, -4 }, { 7862, 10, -4 }, { 23152, 10, -4 }, { 28227, 10, -4 }, { 25068, 10, -4 }, { -9886, 10, -4 }, { 20715, 10, -4 } }, z { { 3534, 10, -4 }, { -6517, 10, -4 }, { 19282, 10, -4 }, { -9, 10, -2 }, { -23396, 10, -4 }, { 33, 10, -2 }, { 873, 10, -4 }, { 5069, 10, -4 }, { -11251, 10, -4 }, { 10772, 10, -4 }, { 9173, 10, -4 }, { 7577, 10, -4 }, { 1271, 10, -4 }, { 6263, 10, -4 }, { 67, 10, -4 }, { 236, 10, -3 }, { -13508, 10, -4 }, { 8514, 10, -4 }, { -2687, 10, -4 }, { -3836, 10, -4 }, { -3626, 10, -4 }, { -12334, 10, -4 }, { -2275, 10, -4 }, { 13909, 10, -4 }, { -10533, 10, -4 }, { -19026, 10, -4 }, { 20286, 10, -4 }, { 19551, 10, -4 }, { 10197, 10, -4 }, { -873, 10, -4 }, { -22962, 10, -4 }, { 16212, 10, -4 }, { -775, 10, -3 }, { -5383, 10, -4 }, { 381, 10, -4 }, { -9743, 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 "00514F8B00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 535626, 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 { 35526, 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 { "10670039 82 17703519796549356544", "11128504 68 16271926021651828808", "11796584 16 9367344825474952044", "11991303 11 17704067438806806087", "12236239 1 17385443185888230627", "12516196 113 14201401590373316725", "12596602 18 17603584127679483033", "12633257 1 16226050046071426556", "12730499 353 18343027696635435554", "13533116 47 13334726921936634704", "13685833 64 11312055448464465148", "14251751 18 9439393631899139380", "14347332 77 14045469903436157498", "14528608 73 18411982459936989904", "15048467 5 17749391455486678453", "15183329 4 15770059432305810332", "15348495 7 11170208573913827932", "15575132 122 18059293167405208437", "15961568 22 18113904849237019036", "17834072 33 18408603656061915275", "17980427 23 17749116582444460095", "1813 80 14046020793321872130", "19784866 240 9655582932978824480", "1979834 28 12757144667751897864", "20511986 3 17095793370094717195", "20567600 234 16877950459402980428", "21150785 3 17774999115615219493", "21267235 1 13398622875716166853", "21641784 216 17489036976228416088", "22079108 93 18186800309573330338", "221357 26 17561084692194756808", "23227448 37 18270397316820286180", "23559900 14 17979066090119126099", "23569914 2 17539919097365769396", "23569943 247 13973144007022861164", "26918003 58 11025797604456859186", "2767999 5 17167581596283528900", "300161 21 17313097519787897123", "3004659 81 16773802472664732510", "3472631 163 18272370932077392188", "34797466 226 18342749519565373710", "351380 3 13758075177707232764", "4072396 5 14057000516310391522", "4325135 7 18334577966401613911", "465052 167 9727636111975281064", "5104073 3 17967817085285967929", "5374978 207 14057001620549431510", "53794403 172 18122063363059967512", "6913067 236 15864063282444544130", "960060 61 14261351384363322888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42518, 10, -2 }, { 1665, 10, -2 }, { 169, 10, -2 }, { 138, 10, -2 }, { 14, 10, -2 }, { 38, 10, -2 }, { -35, 10, -2 }, { 665, 10, -2 }, { -195, 10, -2 }, { 1, 10, -1 }, { -12, 10, -2 }, { 92, 10, -2 }, { -26, 10, -2 }, { 43, 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 { 910058, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 232, 10, 0 } } } } }, 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 { 4, 17, 6, 37, 30, 59, 55, 60, 36, 46, 54, 32, 14, 39, 22, 41, 44, 35, 11, 34, 57, 2, 9, 43, 5, 19, 25, 45, 47, 18, 3, 13, 27, 24, 51, 48, 58, 31, 38, 8, 49, 1, 20, 52, 50, 42, 21, 40, 7, 12, 26, 56, 29, 23, 53, 33, 16, 61, 10, 15, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.53", "10 -0.15", "11 -0.18", "12 0.62", "13 0.08", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 -0.15", "21 -0.15", "22 0.49", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "36 0.45", "4 -0.73", "5 -0.56", "6 0.44", "7 -0.14", "8 0.03", "9 -0.15" } }, { 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 { 5, 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 donor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 7 9 10 17 18 21 rings", "6 8 14 15 16 19 20 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 20 } } }