PC-Compounds ::= { { id { id cid 53383140 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { o, o, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 10, 12, 9, 11, 12, 10, 13, 35, 14, 15, 7, 8, 9, 29, 8, 30, 31, 32, 33, 10, 34, 14, 16, 15, 17, 18, 19, 20, 21, 22, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 23, 46, 24, 25, 23, 47, 48, 26, 49, 27, 50, 28, 51, 28, 52, 53 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 6, bottom 10, below 34, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -22599, 10, -4 }, { 7321, 10, -4 }, { -6407, 10, -4 }, { -23177, 10, -4 }, { 16888, 10, -4 }, { -16413, 10, -4 }, { -14465, 10, -4 }, { -27242, 10, -4 }, { -18442, 10, -4 }, { -2145, 10, -3 }, { -6979, 10, -4 }, { 5597, 10, -4 }, { -26596, 10, -4 }, { 479, 10, -3 }, { 17526, 10, -4 }, { -18817, 10, -4 }, { -27235, 10, -4 }, { -15898, 10, -4 }, { -40231, 10, -4 }, { 4594, 10, -4 }, { 30416, 10, -4 }, { -18898, 10, -4 }, { -7187, 10, -4 }, { 31173, 10, -4 }, { 41795, 10, -4 }, { 43311, 10, -4 }, { 53933, 10, -4 }, { 54691, 10, -4 }, { -10816, 10, -4 }, { -14918, 10, -4 }, { -752, 10, -3 }, { -28887, 10, -4 }, { -3621, 10, -3 }, { -274, 10, -2 }, { -22285, 10, -4 }, { -28369, 10, -4 }, { -29818, 10, -4 }, { -34743, 10, -4 }, { -17609, 10, -4 }, { -1757, 10, -3 }, { -5873, 10, -4 }, { -15791, 10, -4 }, { -43521, 10, -4 }, { -47881, 10, -4 }, { -40149, 10, -4 }, { 13695, 10, -4 }, { -28113, 10, -4 }, { -722, 10, -3 }, { 22395, 10, -4 }, { 41335, 10, -4 }, { 43904, 10, -4 }, { 62793, 10, -4 }, { 64142, 10, -4 } }, y { { 22632, 10, -4 }, { 10566, 10, -4 }, { -5993, 10, -4 }, { 12316, 10, -4 }, { -15434, 10, -4 }, { -704, 10, -4 }, { -13544, 10, -4 }, { -5822, 10, -4 }, { -1149, 10, -4 }, { 12612, 10, -4 }, { -17854, 10, -4 }, { 846, 10, -4 }, { 24038, 10, -4 }, { -2236, 10, -3 }, { -4536, 10, -4 }, { -25215, 10, -4 }, { 20306, 10, -4 }, { 34809, 10, -4 }, { 29282, 10, -4 }, { -3412, 10, -3 }, { 2743, 10, -4 }, { -36905, 10, -4 }, { -41371, 10, -4 }, { 15915, 10, -4 }, { -3571, 10, -4 }, { 22771, 10, -4 }, { 3284, 10, -4 }, { 16456, 10, -4 }, { 7868, 10, -4 }, { -22929, 10, -4 }, { -13503, 10, -4 }, { -592, 10, -4 }, { -10036, 10, -4 }, { -6958, 10, -4 }, { 3438, 10, -4 }, { -22545, 10, -4 }, { 28963, 10, -4 }, { 12522, 10, -4 }, { 16403, 10, -4 }, { 4331, 10, -3 }, { 30879, 10, -4 }, { 38857, 10, -4 }, { 37631, 10, -4 }, { 21452, 10, -4 }, { 3294, 10, -3 }, { -37675, 10, -4 }, { -42522, 10, -4 }, { -5046, 10, -3 }, { 2094, 10, -3 }, { -1382, 10, -3 }, { 33023, 10, -4 }, { -163, 10, -3 }, { 21793, 10, -4 } }, z { { 12857, 10, -4 }, { 13892, 10, -4 }, { 4888, 10, -4 }, { -7936, 10, -4 }, { -7946, 10, -4 }, { 26388, 10, -4 }, { 33906, 10, -4 }, { 35427, 10, -4 }, { 11552, 10, -4 }, { 5822, 10, -4 }, { -2931, 10, -4 }, { 6633, 10, -4 }, { -15662, 10, -4 }, { -9011, 10, -4 }, { -99, 10, -3 }, { -4631, 10, -4 }, { -30518, 10, -4 }, { -1353, 10, -3 }, { -1104, 10, -3 }, { -16648, 10, -4 }, { -487, 10, -4 }, { -12261, 10, -4 }, { -18265, 10, -4 }, { -5016, 10, -4 }, { 4529, 10, -4 }, { -4527, 10, -4 }, { 5018, 10, -4 }, { 489, 10, -4 }, { 29933, 10, -4 }, { 28523, 10, -4 }, { 42218, 10, -4 }, { 44771, 10, -4 }, { 3106, 10, -3 }, { 9488, 10, -4 }, { -12789, 10, -4 }, { -311, 10, -4 }, { -36716, 10, -4 }, { -32318, 10, -4 }, { -34025, 10, -4 }, { -20251, 10, -4 }, { -15607, 10, -4 }, { -3369, 10, -4 }, { -17338, 10, -4 }, { -11665, 10, -4 }, { -728, 10, -4 }, { -21427, 10, -4 }, { -13495, 10, -4 }, { -24206, 10, -4 }, { -8998, 10, -4 }, { 8121, 10, -4 }, { -8063, 10, -4 }, { 8931, 10, -4 }, { 869, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E8FE400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 973348, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40625, 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 { "105312 117 18412824664622445860", "10764073 3 13483602792790428656", "10871710 139 17974579301172808244", "11045515 52 17832413576940101510", "11443803 9 18046875300192189345", "11582403 64 17897428519918692907", "11725454 13 18042400227510271363", "12128747 34 17314516907405249714", "121448 382 17704064084479024970", "12156800 1 17543295787736177269", "12160290 23 17774151452602116894", "12403814 3 18265065788905146448", "12422481 6 18191052108284777537", "12788726 201 18119224384859663226", "13140716 1 16982658244876525202", "133893 2 17556024584537309742", "13583140 156 18041003929859058410", "13911987 19 18272657839591873464", "14468879 13 18262239919504834641", "14713325 29 18335691776070808479", "15513586 35 17681853022302862644", "15878777 1 10714640233634486915", "17492 54 18117812552332346165", "17974551 9 17097220424328679730", "17980427 23 17976575950259524571", "17980427 26 16736611383621482699", "19319366 153 17486783978150295633", "20600515 1 17483688071139196903", "20602899 9 18060127747942594407", "20642791 239 17038944508359772294", "21304303 282 17098579579503474269", "22907989 373 18200021996942333708", "23419403 2 17689191952752561795", "23559900 14 17489046915826476724", "238 59 18052249597032486767", "26353 1 17544453706370842069", "266924 78 17771359569213935575", "376196 1 17899399905497136508", "4409770 3 18198888370278991182", "46194498 28 17617362997294092957", "469060 322 18120381114031051226", "497634 4 17556877020140624496", "550186 7 17822872904466680596", "57527293 21 17972350491902034954", "59755656 520 17416152584174825242", "6677587 24 17180196121522720717", "9841814 1 16379797024557253467", "9862522 239 18410863174311405648", "9925002 15 17334806525963080577", "9981440 41 18268986492920154840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54955, 10, -2 }, { 772, 10, -2 }, { 472, 10, -2 }, { 289, 10, -2 }, { 1349, 10, -2 }, { 188, 10, -2 }, { -225, 10, -2 }, { -636, 10, -2 }, { -11, 10, -2 }, { -413, 10, -2 }, { 432, 10, -2 }, { -4, 10, 0 }, { 67, 10, -2 }, { 13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1189727, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3003, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 12, 11, 18, 3, 19, 7, 4, 8, 20, 15, 16, 13, 22, 21, 2, 9, 5, 10, 6, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "40", "1 -0.57", "10 0.57", "11 0.12", "12 0.63", "13 0.3", "14 0.18", "15 0.36", "16 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.1", "3 -0.48", "30 0.1", "31 0.1", "32 0.1", "33 0.1", "35 0.37", "36 0.15", "4 -0.73", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.63", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.19", "7 -0.2", "8 -0.2", "9 0.46" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "4 13 17 18 19 hydrophobe", "6 11 14 16 20 22 23 rings", "6 21 24 25 26 27 28 rings", "6 3 5 11 12 14 15 rings" } } }, count { heavy-atom 28, 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 2 } } }