PC-Compounds ::= { { id { id cid 64962659 }, 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, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 9, 10, 8, 9, 13, 6, 10, 23, 7, 9, 20, 11, 12, 21, 10, 14, 22, 24, 25, 26, 27, 28, 29, 15, 16, 30, 31, 32, 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, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 10, bottom 14, below 22, 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 { { -10174, 10, -4 }, { 355, 10, -3 }, { 17657, 10, -4 }, { -2583, 10, -4 }, { 22827, 10, -4 }, { 21222, 10, -4 }, { 30421, 10, -4 }, { 1934, 10, -4 }, { 6583, 10, -4 }, { 14627, 10, -4 }, { 26854, 10, -4 }, { 45055, 10, -4 }, { -16655, 10, -4 }, { 3827, 10, -4 }, { -21152, 10, -4 }, { -25803, 10, -4 }, { -34796, 10, -4 }, { -39448, 10, -4 }, { -43946, 10, -4 }, { 23711, 10, -4 }, { 29194, 10, -4 }, { -56, 10, -2 }, { 31551, 10, -4 }, { 27241, 10, -4 }, { 3397, 10, -3 }, { 16959, 10, -4 }, { 47687, 10, -4 }, { 47462, 10, -4 }, { 51603, 10, -4 }, { -5715, 10, -4 }, { 9056, 10, -4 }, { 9662, 10, -4 }, { -22674, 10, -4 }, { -38466, 10, -4 }, { -4657, 10, -3 }, { -54569, 10, -4 } }, y { { 19675, 10, -4 }, { 15549, 10, -4 }, { -26012, 10, -4 }, { -4088, 10, -4 }, { -6513, 10, -4 }, { 125, 10, -3 }, { 13398, 10, -4 }, { -17833, 10, -4 }, { 5371, 10, -4 }, { -17174, 10, -4 }, { 22732, 10, -4 }, { 909, 10, -3 }, { -949, 10, -4 }, { -26421, 10, -4 }, { 9682, 10, -4 }, { -8802, 10, -4 }, { 1246, 10, -3 }, { -6024, 10, -4 }, { 4607, 10, -4 }, { -5194, 10, -4 }, { 1897, 10, -3 }, { -22522, 10, -4 }, { -6026, 10, -4 }, { 17716, 10, -4 }, { 31063, 10, -4 }, { 27208, 10, -4 }, { 5001, 10, -4 }, { 1615, 10, -4 }, { 17714, 10, -4 }, { -29225, 10, -4 }, { -35724, 10, -4 }, { -21367, 10, -4 }, { -16985, 10, -4 }, { 20711, 10, -4 }, { -12102, 10, -4 }, { 6777, 10, -4 } }, z { { -15498, 10, -4 }, { 13586, 10, -4 }, { -17017, 10, -4 }, { 2259, 10, -4 }, { -6065, 10, -4 }, { 6048, 10, -4 }, { 5892, 10, -4 }, { -691, 10, -4 }, { 7333, 10, -4 }, { -9019, 10, -4 }, { -5672, 10, -4 }, { 4955, 10, -4 }, { 1168, 10, -4 }, { 11775, 10, -4 }, { -6662, 10, -4 }, { 8182, 10, -4 }, { -7478, 10, -4 }, { 7368, 10, -4 }, { -463, 10, -4 }, { 14547, 10, -4 }, { 1527, 10, -3 }, { -7163, 10, -4 }, { -1122, 10, -3 }, { -15396, 10, -4 }, { -6077, 10, -4 }, { -4502, 10, -4 }, { -4847, 10, -4 }, { 12589, 10, -4 }, { 6649, 10, -4 }, { 16286, 10, -4 }, { 9288, 10, -4 }, { 19518, 10, -4 }, { 14546, 10, -4 }, { -13531, 10, -4 }, { 12873, 10, -4 }, { -1086, 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 "03DF406300000001" }, { 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 { 800962, 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 { 30446, 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 { "10608611 8 18262513693990324981", "107287 299 18343016688164263707", "10871710 139 16603519237864633292", "10922049 32 18335136522751106674", "10980938 120 18131068225450604995", "11031198 65 18202843262064110045", "11132069 177 18339920527602330440", "11578080 2 15504881275139895686", "12236239 1 16200434667438307361", "12592029 89 18333445431139499754", "13380535 76 18341333396028870490", "13583140 156 17096345371632889600", "14787075 74 18197217160286754707", "15219456 202 18410012109251064203", "15309172 13 18201156662719152145", "15375358 24 18113892754750998477", "15502722 9 18201159866691070918", "16945 1 17917992801777911921", "1813 80 16269413482911096550", "18186145 218 18340218413659596050", "20344682 1 18335979865170242245", "20645477 70 18200585892073416215", "21524375 3 18340199812388566578", "22802520 49 18192150391388402181", "23114952 82 18339652113747748324", "23227448 37 17901107735281916684", "23402539 116 18188197814268336519", "23419403 2 17551005533179407182", "23557571 272 18113623365422031197", "23559900 14 18115022983330949046", "238 59 18052218939524636877", "25 1 18273213114301060584", "2748010 2 18261686912743672863", "3323516 105 18271537432720868455", "5262128 65 17771638840461233511", "58051976 378 18408599258189503421", "7364860 26 18271806753109111718", "77492 1 16200429135626015915", "81228 2 17330808714463959042", "81539 233 18411696590918838446", "8272917 22 17774449282934849877", "84936 31 18060140894768922702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37118, 10, -2 }, { 683, 10, -2 }, { 262, 10, -2 }, { 129, 10, -2 }, { 178, 10, -2 }, { 88, 10, -2 }, { -28, 10, -2 }, { -263, 10, -2 }, { 81, 10, -2 }, { -114, 10, -2 }, { -63, 10, -2 }, { -29, 10, -2 }, { 21, 10, -2 }, { 12, 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 { 771302, 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 { 2116, 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 { 1, 33, 8, 18, 24, 12, 28, 16, 30, 22, 25, 34, 13, 9, 26, 27, 17, 15, 7, 23, 29, 2, 11, 4, 10, 32, 3, 5, 20, 21, 6, 31, 19, 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 { "20", "1 -0.18", "10 0.57", "13 0.12", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "23 0.37", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.48", "5 -0.73", "6 0.36", "8 0.36", "9 0.57" } }, { 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 { 28, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 7 11 12 hydrophobe", "6 13 15 16 17 18 19 rings", "6 4 5 6 8 9 10 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 } } }