PC-Compounds ::= { { id { id cid 69270724 }, 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, 38, 39, 40, 41, 42 }, element { o, o, o, o, o, o, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 9, 12, 9, 31, 10, 32, 11, 33, 15, 39, 17, 8, 17, 26, 9, 10, 20, 13, 11, 21, 12, 22, 15, 23, 14, 24, 25, 16, 27, 28, 29, 30, 18, 34, 35, 19, 36, 37, 38, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 10, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 2, bottom 8, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 11, bottom 8, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 10, bottom 12, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 15, below 23, parity clockwise, 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, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 10162, 10, -4 }, { -4644, 10, -4 }, { -19007, 10, -4 }, { 832, 10, -3 }, { 36259, 10, -4 }, { -34159, 10, -4 }, { -23055, 10, -4 }, { -1248, 10, -3 }, { -477, 10, -4 }, { -827, 10, -3 }, { 3738, 10, -4 }, { 14992, 10, -4 }, { 4757, 10, -4 }, { 16791, 10, -4 }, { 26348, 10, -4 }, { 22158, 10, -4 }, { -32986, 10, -4 }, { 34387, 10, -4 }, { -42834, 10, -4 }, { -16667, 10, -4 }, { -6126, 10, -4 }, { 571, 10, -4 }, { 1935, 10, -3 }, { -3064, 10, -4 }, { 7511, 10, -4 }, { -22837, 10, -4 }, { 14146, 10, -4 }, { 24818, 10, -4 }, { 30859, 10, -4 }, { 22775, 10, -4 }, { 331, 10, -3 }, { -21295, 10, -4 }, { 11466, 10, -4 }, { 14383, 10, -4 }, { 24848, 10, -4 }, { 42482, 10, -4 }, { 38059, 10, -4 }, { 31991, 10, -4 }, { 43364, 10, -4 }, { -37564, 10, -4 }, { -4981, 10, -3 }, { -4844, 10, -3 } }, y { { 4357, 10, -4 }, { -12591, 10, -4 }, { 25533, 10, -4 }, { 3284, 10, -3 }, { 12144, 10, -4 }, { -8435, 10, -4 }, { -3117, 10, -4 }, { 4904, 10, -4 }, { -3843, 10, -4 }, { 16185, 10, -4 }, { 23834, 10, -4 }, { 14305, 10, -4 }, { -13066, 10, -4 }, { -21073, 10, -4 }, { 21611, 10, -4 }, { -30025, 10, -4 }, { -909, 10, -3 }, { -37846, 10, -4 }, { -16627, 10, -4 }, { 9483, 10, -4 }, { 12368, 10, -4 }, { 29885, 10, -4 }, { 9412, 10, -4 }, { -20154, 10, -4 }, { -7391, 10, -4 }, { -4768, 10, -4 }, { -27516, 10, -4 }, { -14414, 10, -4 }, { 2923, 10, -3 }, { 26309, 10, -4 }, { -16346, 10, -4 }, { 28862, 10, -4 }, { 27568, 10, -4 }, { -37047, 10, -4 }, { -2393, 10, -3 }, { -31102, 10, -4 }, { -44177, 10, -4 }, { -44303, 10, -4 }, { 16985, 10, -4 }, { -23765, 10, -4 }, { -22114, 10, -4 }, { -9594, 10, -4 } }, z { { 10237, 10, -4 }, { 15855, 10, -4 }, { -9882, 10, -4 }, { -12953, 10, -4 }, { 11866, 10, -4 }, { 14965, 10, -4 }, { -4789, 10, -4 }, { 1002, 10, -4 }, { 5261, 10, -4 }, { -8488, 10, -4 }, { -289, 10, -3 }, { 1198, 10, -4 }, { -5823, 10, -4 }, { -1021, 10, -4 }, { 833, 10, -3 }, { -12185, 10, -4 }, { 2756, 10, -4 }, { -7661, 10, -4 }, { -5777, 10, -4 }, { 10077, 10, -4 }, { -18537, 10, -4 }, { 5694, 10, -4 }, { -7593, 10, -4 }, { -8827, 10, -4 }, { -14776, 10, -4 }, { -14813, 10, -4 }, { 743, 10, -3 }, { 2335, 10, -4 }, { 1901, 10, -4 }, { 17555, 10, -4 }, { 19959, 10, -4 }, { -1037, 10, -4 }, { -20495, 10, -4 }, { -15412, 10, -4 }, { -20891, 10, -4 }, { -4689, 10, -4 }, { -15799, 10, -4 }, { 847, 10, -4 }, { 16408, 10, -4 }, { -12173, 10, -4 }, { 61, 10, -3 }, { -11996, 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 "0420FCC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 391172, 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 { 66038, 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 { "11680986 33 18338794499200319069", "116883 192 18337659812122490573", "12054548 360 18267592294969826790", "12293681 160 16540717805529752528", "12839892 36 18126829724137742250", "13140716 1 17903354054300276193", "13149001 5 17833534718002003212", "14790565 3 17115797614057640496", "16945 1 17751625783226055057", "20028762 73 17480586383186839103", "20871999 31 17332233204882033316", "21339142 36 17908995305034140662", "21339142 51 17764588716391164150", "22182313 1 18335974268917559029", "22802520 49 18267015055633720660", "2334 1 18334852784115809657", "23419403 2 18265325123552280150", "23557571 272 18050837832824667242", "23559900 14 17619061738712374262", "2748010 2 18263634087363978789", "3060560 45 18195805399661304686", "3250762 1 18267576914502067893", "465052 167 17823973648512771899", "59554788 248 17685789316467822163", "7364860 26 18272091616651598955", "84936 31 17917996078896208454", "9999458 23 15865454259343278553" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35081, 10, -2 }, { 565, 10, -2 }, { 431, 10, -2 }, { 127, 10, -2 }, { 216, 10, -2 }, { 12, 10, -2 }, { 18, 10, -2 }, { 486, 10, -2 }, { 21, 10, -2 }, { -384, 10, -2 }, { -155, 10, -2 }, { 2, 10, -2 }, { -14, 10, -2 }, { 17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 694663, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2066, 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, 6, 37, 36, 30, 18, 38, 12, 27, 21, 10, 11, 17, 31, 13, 14, 8, 19, 25, 16, 9, 32, 35, 33, 4, 24, 20, 15, 28, 23, 26, 34, 2, 5, 3, 7, 39, 22, 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 { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "15 0.28", "17 0.57", "19 0.06", "2 -0.68", "26 0.37", "3 -0.68", "31 0.4", "32 0.4", "33 0.4", "39 0.4", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.3", "9 0.56" } }, { 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 { 72, 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 { "13", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 19, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }