PC-Compounds ::= { { id { id cid 70616411 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17 }, aid2 { 8, 33, 8, 4, 5, 6, 8, 7, 18, 19, 9, 12, 11, 20, 10, 21, 13, 14, 11, 15, 22, 16, 23, 17, 24, 25, 26, 27, 28, 29, 30, 17, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 8, 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, 32, 33 }, conformers { { x { { -1045, 10, -4 }, { 944, 10, -3 }, { 3493, 10, -4 }, { 9853, 10, -4 }, { -11086, 10, -4 }, { 11611, 10, -4 }, { 24599, 10, -4 }, { 4432, 10, -4 }, { -21147, 10, -4 }, { 31255, 10, -4 }, { 24279, 10, -4 }, { -14234, 10, -4 }, { -34359, 10, -4 }, { -18019, 10, -4 }, { 45884, 10, -4 }, { -27447, 10, -4 }, { -37509, 10, -4 }, { 5017, 10, -4 }, { 8287, 10, -4 }, { 7059, 10, -4 }, { 29805, 10, -4 }, { 2961, 10, -3 }, { -6641, 10, -4 }, { -42328, 10, -4 }, { -17073, 10, -4 }, { -9788, 10, -4 }, { -26527, 10, -4 }, { 47557, 10, -4 }, { 51298, 10, -4 }, { 50313, 10, -4 }, { -29896, 10, -4 }, { -47794, 10, -4 }, { -521, 10, -4 } }, y { { -17402, 10, -4 }, { -25072, 10, -4 }, { -1579, 10, -4 }, { -32, 10, -3 }, { 3052, 10, -4 }, { 5337, 10, -4 }, { 2742, 10, -4 }, { -15957, 10, -4 }, { -5596, 10, -4 }, { 7212, 10, -4 }, { 9347, 10, -4 }, { 16133, 10, -4 }, { -1165, 10, -4 }, { -19644, 10, -4 }, { 10431, 10, -4 }, { 20564, 10, -4 }, { 11916, 10, -4 }, { 7793, 10, -4 }, { -9336, 10, -4 }, { 714, 10, -3 }, { 1392, 10, -4 }, { 14228, 10, -4 }, { 23212, 10, -4 }, { -7773, 10, -4 }, { -26357, 10, -4 }, { -2043, 10, -3 }, { -23703, 10, -4 }, { 20979, 10, -4 }, { 4288, 10, -4 }, { 8566, 10, -4 }, { 30763, 10, -4 }, { 1537, 10, -3 }, { -26667, 10, -4 } }, z { { -17728, 10, -4 }, { 1001, 10, -4 }, { -803, 10, -4 }, { 13361, 10, -4 }, { -34, 10, -4 }, { -1161, 10, -3 }, { 135, 10, -2 }, { -5415, 10, -4 }, { 4267, 10, -4 }, { 2723, 10, -4 }, { -9782, 10, -4 }, { -3715, 10, -4 }, { 4889, 10, -4 }, { 8259, 10, -4 }, { 2973, 10, -4 }, { -3095, 10, -4 }, { 1208, 10, -4 }, { 18988, 10, -4 }, { 19386, 10, -4 }, { -21335, 10, -4 }, { 22943, 10, -4 }, { -17882, 10, -4 }, { -6905, 10, -4 }, { 8196, 10, -4 }, { -305, 10, -4 }, { 15362, 10, -4 }, { 13919, 10, -4 }, { 54, 10, -3 }, { -4302, 10, -4 }, { 12816, 10, -4 }, { -5913, 10, -4 }, { 1697, 10, -4 }, { -20906, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435855B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 576495, 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 { 25428, 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 { "107287 299 18131073688680595549", "10922049 32 18341896285984326036", "10948715 1 18411698768446002640", "11132069 177 18333734628072041833", "12119455 92 18131348605131481964", "12138202 97 17417528137445027534", "12251169 10 17894630365773505176", "12326174 3 16845008987886855623", "12382932 28 18333736797331083497", "12423570 1 13396143377277659502", "12592029 89 18337676321876686026", "13140716 1 18120948458200058209", "13380535 76 18408041793051594419", "13464514 151 17842852026843824512", "13538477 17 17968656158697332698", "15219456 202 18339647728633630883", "15309172 13 18272374195471490321", "15375462 478 17894346704705881204", "15775835 57 18131066043390914730", "15852999 172 18339077090883954551", "16945 1 18334304188116924517", "1813 80 15792292575801677674", "18186145 218 17632311072363173564", "20510252 161 18341056327451202977", "20511035 2 18268987600921541991", "20525323 117 18335417980663985997", "20645477 56 18200307857624375096", "21501502 16 18340481150105658787", "21524375 3 18342174479199866644", "21947302 44 18196935470313707261", "22445834 79 17458054971845151496", "23227448 37 17982164832088357416", "2334 1 17760379081679272765", "23402539 116 18335133250371220327", "23419403 2 16830614010226754618", "23493267 7 18408326579247565696", "23559900 14 18264493892667027830", "25 1 17060344015334247936", "2748010 2 18117572721279318085", "276578 36 18343301444474935042", "305870 269 18409445852115017078", "474 4 16735809024139417228", "495365 180 17771329895337842965", "7097593 13 17676757691670330336", "7364860 26 18197218035874754398", "77492 1 17531527697524983164", "81228 2 17481964032527291934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33811, 10, -2 }, { 611, 10, -2 }, { 21, 10, -1 }, { 121, 10, -2 }, { 19, 10, -1 }, { 78, 10, -2 }, { 13, 10, -2 }, { -32, 10, -1 }, { -126, 10, -2 }, { -95, 10, -2 }, { 31, 10, -2 }, { 51, 10, -2 }, { 25, 10, -2 }, { 25, 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 { 730123, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1843, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 3, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.65", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "15 0.14", "16 -0.15", "17 -0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 0.34", "31 0.15", "32 0.15", "33 0.5", "4 0.14", "5 -0.14", "6 -0.29", "7 -0.29", "8 0.66", "9 -0.14" } }, { 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 { 24, 10, -1 } }, { 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 8 anion", "6 3 4 6 7 10 11 rings", "6 5 9 12 13 16 17 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 1 } } }