PC-Compounds ::= { { id { id cid 64962602 }, 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 { cl, o, o, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 9, 12, 6, 12, 24, 9, 11, 14, 7, 9, 20, 8, 10, 21, 13, 22, 23, 25, 26, 27, 12, 28, 29, 30, 31, 32, 15, 16, 17, 18, 33, 19, 34, 19, 35, 36 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 10, below 21, 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, 34, 35, 36 }, conformers { { x { { 1034, 10, -3 }, { -3635, 10, -4 }, { -10823, 10, -4 }, { -19298, 10, -4 }, { 547, 10, -3 }, { -18679, 10, -4 }, { -30091, 10, -4 }, { -29925, 10, -4 }, { -5018, 10, -4 }, { -43552, 10, -4 }, { 2803, 10, -4 }, { -9456, 10, -4 }, { -41319, 10, -4 }, { 18989, 10, -4 }, { 22287, 10, -4 }, { 28897, 10, -4 }, { 35495, 10, -4 }, { 42106, 10, -4 }, { 45406, 10, -4 }, { -19151, 10, -4 }, { -29239, 10, -4 }, { -304, 10, -2 }, { -2055, 10, -3 }, { -2801, 10, -3 }, { -4633, 10, -3 }, { -51594, 10, -4 }, { -43354, 10, -4 }, { 983, 10, -4 }, { 11265, 10, -4 }, { -39873, 10, -4 }, { -51007, 10, -4 }, { -41704, 10, -4 }, { 26511, 10, -4 }, { 38234, 10, -4 }, { 4982, 10, -3 }, { 5569, 10, -3 } }, y { { -16738, 10, -4 }, { -14078, 10, -4 }, { 31977, 10, -4 }, { 12893, 10, -4 }, { 5891, 10, -4 }, { 4156, 10, -4 }, { -5907, 10, -4 }, { -14929, 10, -4 }, { -2685, 10, -4 }, { 139, 10, -3 }, { 20284, 10, -4 }, { 22287, 10, -4 }, { -25015, 10, -4 }, { 1118, 10, -4 }, { -9159, 10, -4 }, { 7024, 10, -4 }, { -13533, 10, -4 }, { 2651, 10, -4 }, { -7628, 10, -4 }, { 10398, 10, -4 }, { -12301, 10, -4 }, { -8929, 10, -4 }, { -20562, 10, -4 }, { 13982, 10, -4 }, { 6178, 10, -4 }, { -554, 10, -3 }, { 9093, 10, -4 }, { 24361, 10, -4 }, { 25378, 10, -4 }, { -31987, 10, -4 }, { -2016, 10, -3 }, { -30852, 10, -4 }, { 14991, 10, -4 }, { -2153, 10, -3 }, { 7236, 10, -4 }, { -11035, 10, -4 } }, z { { 16828, 10, -4 }, { -11659, 10, -4 }, { 13916, 10, -4 }, { 4185, 10, -4 }, { -317, 10, -3 }, { -7364, 10, -4 }, { -7217, 10, -4 }, { 5284, 10, -4 }, { -7196, 10, -4 }, { -803, 10, -3 }, { -2131, 10, -4 }, { 6494, 10, -4 }, { 5628, 10, -4 }, { -1919, 10, -4 }, { 6914, 10, -4 }, { -9761, 10, -4 }, { 7906, 10, -4 }, { -877, 10, -3 }, { 63, 10, -4 }, { -16378, 10, -4 }, { -16106, 10, -4 }, { 14449, 10, -4 }, { 576, 10, -3 }, { 9278, 10, -4 }, { 1414, 10, -4 }, { -10721, 10, -4 }, { -1582, 10, -3 }, { -12126, 10, -4 }, { 2593, 10, -4 }, { 13948, 10, -4 }, { 7124, 10, -4 }, { -3622, 10, -4 }, { -1676, 10, -3 }, { 14741, 10, -4 }, { -14888, 10, -4 }, { 831, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03DF402A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 747444, 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 { 35522, 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 { "108231 29 18337392771998014267", "10906281 52 18200042746457094997", "11543360 7 16950845907034063447", "11578080 2 18045467925514865036", "12236239 1 18334574603869339804", "12553582 1 18272366533208013287", "12596599 1 18116436938500220610", "12788726 201 18198052587292342633", "13032168 30 18260552220806478962", "13103583 49 18124063319081585259", "13140716 1 18272938228121232545", "13538477 17 18337952268945597748", "13760787 19 18040150717162295823", "14787075 74 17974292319878776726", "15196674 1 18040714792123134186", "15375462 189 18335422425718000851", "16752209 62 18270665468645050893", "16945 1 17989200443436786854", "18222031 100 17916862538590686567", "19422 9 18336828572646946438", "200 152 18333447646836267134", "20028762 73 17558270088525851199", "20510252 161 17917709054974738552", "21634736 98 18335424603656446486", "23402539 116 18131059433536480102", "23419403 2 14152587603216048410", "23557571 272 18059293141661284756", "23559900 14 18335695066215982960", "238078 22 18335427901653499719", "26918003 58 18333723615722959110", "2748010 2 18129645504702222221", "2871803 45 17604423115244866923", "3312278 4 18334573534069158911", "3323516 105 18042122222772313899", "34934 24 18057314196608864412", "465052 167 18268438013081188927", "474 4 18114748265229663860", "7097593 13 17830450575417992466", "77492 1 18262803948027829740", "81228 2 18129108818605554953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37118, 10, -2 }, { 791, 10, -2 }, { 256, 10, -2 }, { 124, 10, -2 }, { 82, 10, -2 }, { 86, 10, -2 }, { 22, 10, -2 }, { -382, 10, -2 }, { -129, 10, -2 }, { -164, 10, -2 }, { 133, 10, -2 }, { 2, 10, -2 }, { 9, 10, -2 }, { -64, 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 { 768298, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2122, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 86, 102, 76, 11, 83, 65, 104, 13, 98, 100, 96, 29, 70, 61, 60, 87, 91, 22, 72, 71, 55, 69, 57, 66, 1, 18, 68, 77, 58, 95, 85, 78, 94, 47, 90, 84, 35, 24, 73, 75, 59, 15, 103, 56, 101, 67, 5, 41, 99, 74, 63, 32, 8, 38, 19, 26, 10, 52, 45, 51, 43, 14, 48, 17, 20, 7, 93, 4, 27, 39, 42, 92, 12, 23, 34, 44, 79, 62, 97, 49, 64, 40, 54, 37, 46, 6, 80, 53, 28, 9, 31, 89, 82, 30, 88, 3, 25, 36, 81, 16, 50, 21, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "11 0.36", "12 0.57", "14 0.12", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "24 0.37", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.73", "5 -0.48", "6 0.36", "9 0.57" } }, { 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 { 38, 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 { "7", "1 10 hydrophobe", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 14 15 16 17 18 19 rings", "6 4 5 6 9 11 12 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }