PC-Compounds ::= { { id { id cid 65326336 }, 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, 37 }, element { br, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 12, 6, 8, 11, 19, 15, 20, 6, 10, 12, 21, 22, 9, 11, 13, 9, 14, 23, 15, 24, 25, 26, 17, 16, 27, 16, 28, 18, 29, 18, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, 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, 34, 35, 36, 37 }, conformers { { x { { 16193, 10, -4 }, { -2443, 10, -4 }, { -50897, 10, -4 }, { 48681, 10, -4 }, { 21162, 10, -4 }, { 7728, 10, -4 }, { -38996, 10, -4 }, { -15343, 10, -4 }, { -25773, 10, -4 }, { 28736, 10, -4 }, { -50143, 10, -4 }, { 26138, 10, -4 }, { -41792, 10, -4 }, { -1814, 10, -3 }, { 41287, 10, -4 }, { -31364, 10, -4 }, { 38689, 10, -4 }, { 46261, 10, -4 }, { -61403, 10, -4 }, { 6142, 10, -3 }, { 6755, 10, -4 }, { 7106, 10, -4 }, { -23537, 10, -4 }, { 24967, 10, -4 }, { -48384, 10, -4 }, { -59694, 10, -4 }, { -52044, 10, -4 }, { -10574, 10, -4 }, { -33552, 10, -4 }, { 42721, 10, -4 }, { 55918, 10, -4 }, { -61498, 10, -4 }, { -71068, 10, -4 }, { -59752, 10, -4 }, { 68158, 10, -4 }, { 60454, 10, -4 }, { 65915, 10, -4 } }, y { { -22637, 10, -4 }, { -2727, 10, -4 }, { 1897, 10, -3 }, { 16622, 10, -4 }, { -5284, 10, -4 }, { -9318, 10, -4 }, { -1282, 10, -4 }, { -5035, 10, -4 }, { 1088, 10, -4 }, { 3775, 10, -4 }, { 5259, 10, -4 }, { -10338, 10, -4 }, { -9776, 10, -4 }, { -13528, 10, -4 }, { 778, 10, -3 }, { -15899, 10, -4 }, { -6332, 10, -4 }, { 2728, 10, -4 }, { 25646, 10, -4 }, { 20287, 10, -4 }, { -20236, 10, -4 }, { -6317, 10, -4 }, { 7699, 10, -4 }, { 7812, 10, -4 }, { 4387, 10, -4 }, { 324, 10, -4 }, { -11703, 10, -4 }, { -18642, 10, -4 }, { -22512, 10, -4 }, { -10163, 10, -4 }, { 5413, 10, -4 }, { 36101, 10, -4 }, { 21152, 10, -4 }, { 25319, 10, -4 }, { 11672, 10, -4 }, { 25479, 10, -4 }, { 27376, 10, -4 } }, z { { -21099, 10, -4 }, { -823, 10, -4 }, { -4077, 10, -4 }, { 11456, 10, -4 }, { 1376, 10, -4 }, { 6708, 10, -4 }, { -347, 10, -4 }, { 2851, 10, -4 }, { -4101, 10, -4 }, { 8803, 10, -4 }, { -7786, 10, -4 }, { -10635, 10, -4 }, { 1036, 10, -3 }, { 13559, 10, -4 }, { 4217, 10, -4 }, { 17311, 10, -4 }, { -15221, 10, -4 }, { -7796, 10, -4 }, { -10926, 10, -4 }, { 6172, 10, -4 }, { 6197, 10, -4 }, { 17256, 10, -4 }, { -1244, 10, -3 }, { 18169, 10, -4 }, { -18583, 10, -4 }, { -5599, 10, -4 }, { 13408, 10, -4 }, { 19405, 10, -4 }, { 25646, 10, -4 }, { -24562, 10, -4 }, { -11941, 10, -4 }, { -7729, 10, -4 }, { -8446, 10, -4 }, { -21739, 10, -4 }, { 5574, 10, -4 }, { -3424, 10, -4 }, { 13202, 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 "03E4CD0000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 708012, 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 { 30447, 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 { "10763959 59 18411140277471040052", "10912923 1 15864359094027207738", "11069576 57 16271084778875804191", "12236239 1 16008750251522466434", "12390115 104 18115318765819428713", "12403259 118 18042124413374362076", "12403259 415 18410867563483535258", "12616971 3 14923944561080674646", "12633257 1 17022903466743810759", "12730499 353 18202291302811063294", "12916754 54 10663813105385686763", "13073987 5 17967530169076472195", "13760787 5 16988573389457197890", "14341114 176 12757155662266346814", "14341114 328 16443068317586691090", "14528608 73 17418373610099369980", "15238133 3 17603307055318790940", "15375358 24 18410577288139869135", "15475509 84 15285623384089752084", "16079462 125 18412541024344063528", "16752209 62 14045456705355299071", "17834072 33 15051739698281774914", "17980427 23 16878226475645387982", "19050596 39 15864070996205599970", "19377110 9 15502958409939026377", "200 152 16128659626488007187", "204376 136 17846224418438474582", "20612939 158 17417820539145710142", "20645477 70 17775012245346470646", "21033648 29 18335145301421672958", "22289505 5 18201717323719099456", "23402655 69 16773522161291778006", "23557571 272 18115608009632647255", "23559900 14 18041289755364028126", "2916195 48 18337106868962788472", "29717793 49 15769503040720042276", "3060560 45 17775570840782945262", "341906 21 17967818253427316221", "3472631 163 17895200999718558973", "474 4 17560524027216196994", "5104073 3 17458060439602114609", "573450 72 16660926685348924299", "59682541 52 17487323860398580133", "7064713 232 17167860880647752490", "960060 61 16415472723376724341" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39992, 10, -2 }, { 1439, 10, -2 }, { 221, 10, -2 }, { 166, 10, -2 }, { 351, 10, -2 }, { 61, 10, -2 }, { 13, 10, -2 }, { 1143, 10, -2 }, { 196, 10, -2 }, { 12, 10, -2 }, { 67, 10, -2 }, { 46, 10, -2 }, { -68, 10, -2 }, { 378, 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 { 827023, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2352, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 101, 91, 136, 21, 100, 49, 10, 70, 122, 42, 94, 161, 142, 114, 128, 93, 66, 105, 46, 32, 141, 123, 150, 61, 170, 103, 138, 53, 156, 56, 71, 67, 113, 158, 82, 3, 52, 50, 126, 85, 143, 118, 111, 69, 146, 37, 30, 80, 27, 163, 65, 23, 36, 131, 144, 14, 160, 132, 117, 96, 60, 12, 7, 41, 119, 124, 135, 22, 155, 84, 130, 108, 134, 125, 102, 137, 26, 109, 112, 8, 151, 129, 75, 33, 64, 2, 43, 31, 5, 159, 19, 95, 104, 6, 152, 166, 147, 133, 77, 106, 149, 68, 25, 83, 86, 51, 40, 74, 58, 88, 4, 9, 148, 153, 127, 90, 62, 17, 115, 157, 29, 168, 59, 18, 167, 28, 87, 81, 16, 63, 79, 162, 110, 121, 11, 38, 78, 97, 120, 89, 169, 140, 139, 99, 34, 39, 73, 107, 54, 154, 47, 45, 15, 72, 116, 92, 48, 165, 98, 35, 13, 76, 20, 171, 24, 57, 55, 145, 44, 164 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.11", "10 -0.15", "11 0.42", "12 0.11", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.36", "20 0.28", "23 0.15", "24 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.56", "30 0.15", "31 0.15", "4 -0.36", "5 -0.14", "6 0.42", "7 -0.14", "8 0.08", "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 { 6, 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 5 10 12 15 17 18 rings", "6 7 8 9 13 14 16 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 1 } } }