PC-Compounds ::= { { id { id cid 2057 }, 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, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21 }, aid2 { 16, 30, 17, 31, 18, 32, 9, 20, 33, 22, 9, 12, 14, 10, 13, 15, 11, 11, 23, 22, 16, 24, 17, 25, 19, 26, 21, 27, 18, 20, 19, 28, 21, 29 }, order { single, single, single, single, single, single, double, single, single, triple, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single } }, stereo { planar { left 10, ltop 8, lbottom 23, right 11, rtop 9, rbottom 22, parity any, 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 }, conformers { { x { { 50343, 10, -4 }, { -53286, 10, -4 }, { 61285, 10, -4 }, { 11848, 10, -4 }, { -63176, 10, -4 }, { 483, 10, -4 }, { 24953, 10, -4 }, { -25484, 10, -4 }, { 11944, 10, -4 }, { -12273, 10, -4 }, { -585, 10, -4 }, { 3153, 10, -3 }, { -33183, 10, -4 }, { 30238, 10, -4 }, { -30457, 10, -4 }, { 43809, 10, -4 }, { -45852, 10, -4 }, { 49305, 10, -4 }, { 4252, 10, -3 }, { -50825, 10, -4 }, { -43127, 10, -4 }, { -11, 10, -4 }, { -12398, 10, -4 }, { 27257, 10, -4 }, { -2939, 10, -3 }, { 25011, 10, -4 }, { -2458, 10, -3 }, { 46686, 10, -4 }, { -46879, 10, -4 }, { 58647, 10, -4 }, { -61744, 10, -4 }, { 63503, 10, -4 }, { -64933, 10, -4 } }, y { { -19573, 10, -4 }, { 11664, 10, -4 }, { -4929, 10, -4 }, { 17769, 10, -4 }, { -11455, 10, -4 }, { -12415, 10, -4 }, { 6048, 10, -4 }, { 2693, 10, -4 }, { 1002, 10, -3 }, { 761, 10, -3 }, { 4225, 10, -4 }, { -4981, 10, -4 }, { 9574, 10, -4 }, { 13464, 10, -4 }, { -8904, 10, -4 }, { -8722, 10, -4 }, { 4856, 10, -4 }, { -137, 10, -3 }, { 9724, 10, -4 }, { -6741, 10, -4 }, { -13619, 10, -4 }, { -4937, 10, -4 }, { 14475, 10, -4 }, { -10709, 10, -4 }, { 18632, 10, -4 }, { 22117, 10, -4 }, { -14378, 10, -4 }, { 15541, 10, -4 }, { -22668, 10, -4 }, { -20699, 10, -4 }, { 6996, 10, -4 }, { 1288, 10, -4 }, { -19553, 10, -4 } }, z { { 8415, 10, -4 }, { -15926, 10, -4 }, { -12521, 10, -4 }, { 19016, 10, -4 }, { -4102, 10, -4 }, { -16126, 10, -4 }, { 3715, 10, -4 }, { 605, 10, -3 }, { 9503, 10, -4 }, { 9629, 10, -4 }, { 3658, 10, -4 }, { 8856, 10, -4 }, { -3329, 10, -4 }, { -6695, 10, -4 }, { 11995, 10, -4 }, { 34, 10, -2 }, { -6765, 10, -4 }, { -7103, 10, -4 }, { -12149, 10, -4 }, { -82, 10, -3 }, { 8561, 10, -4 }, { -7265, 10, -4 }, { 1807, 10, -3 }, { 17043, 10, -4 }, { -8012, 10, -4 }, { -1067, 10, -3 }, { 19326, 10, -4 }, { -20329, 10, -4 }, { 13268, 10, -4 }, { 3471, 10, -4 }, { -17081, 10, -4 }, { -19664, 10, -4 }, { 992, 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 "0000080900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 647528, 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 { 40606, 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 { "11089746 13 16153421770448172780", "11796584 16 18408044000417280698", "12107183 9 17246658270521190713", "12236239 1 18412551990223524200", "12596602 18 13902184880973039470", "12616971 3 16558749061912367905", "13167823 11 18040997358063502403", "13583140 156 18188781680744170417", "13668630 136 18130514092812120959", "13862211 1 17561367274760936782", "14528608 73 16805604797655558320", "14573314 32 17676206874825524271", "14849402 71 13110665174211913906", "15183329 4 17894630331424108457", "15188451 53 14692561122777412421", "15348495 7 12391508693840989479", "15788980 27 18410292519155052295", "16752209 62 18059858311996753936", "17349148 13 17060345140515303235", "17834072 33 17821447979924723398", "17844677 252 18113625598747171829", "17862501 102 15554448504823285769", "1813 80 16845584118573835184", "18222031 100 17561362872751930184", "19377110 9 12535047763577948233", "200 152 17346598582466215841", "20028762 73 16558745767271662679", "20369508 70 18131066061061635168", "20645477 70 18131071571203897856", "21150785 3 18411141368012444636", "21682296 61 17345206514503708382", "221357 26 17748824124688130453", "22956985 138 17699867128200681622", "23402539 116 18336260163901037229", "23522609 53 18125471763322616329", "23536379 177 17822009791669632753", "23559900 14 18114460153779056569", "23569914 2 17175129820887216165", "29717793 49 18260548909413027958", "3004659 81 17967530134901447530", "32948 21 18040994020757907625", "34797466 226 17967825980110502773", "351380 3 17561086907806608502", "465052 167 18202008766971869839", "542803 24 16805322197677133845", "543368 44 15502378954405161455", "5924683 9 11455875971978144029", "633830 44 15430323559111018024", "7495541 125 18341896341502617369", "960060 61 17894633651861070346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41842, 10, -2 }, { 1421, 10, -2 }, { 152, 10, -2 }, { 142, 10, -2 }, { 28, 10, -1 }, { 2, 10, -1 }, { 2, 10, -1 }, { 21, 10, -1 }, { -52, 10, -1 }, { -9, 10, -2 }, { -4, 10, -2 }, { -37, 10, -2 }, { -21, 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 { 91136, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2249, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 99, 116, 45, 110, 78, 73, 122, 40, 118, 100, 119, 106, 115, 61, 21, 4, 17, 56, 24, 14, 88, 97, 38, 111, 121, 74, 48, 58, 87, 44, 23, 3, 113, 76, 95, 39, 84, 80, 63, 94, 89, 112, 37, 98, 47, 22, 75, 60, 55, 57, 83, 18, 2, 26, 49, 92, 52, 120, 101, 41, 71, 16, 59, 25, 107, 123, 114, 51, 104, 86, 46, 96, 77, 117, 108, 62, 27, 42, 85, 7, 20, 91, 90, 43, 53, 13, 109, 68, 5, 15, 28, 50, 54, 102, 12, 93, 70, 103, 19, 8, 65, 105, 69, 34, 11, 79, 6, 32, 10, 36, 64, 33, 67, 81, 30, 9, 35, 72, 31, 82, 66, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.53", "10 -0.18", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 0.08", "19 -0.15", "2 -0.53", "20 0.08", "21 -0.15", "22 0.49", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.45", "31 0.45", "32 0.45", "33 0.45", "4 -0.57", "5 -0.53", "6 -0.56", "7 0.09", "8 0.03", "9 0.47" } }, { 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 { "8", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 7 12 14 16 18 19 rings", "6 8 13 15 17 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 264 } } }