PC-Compounds ::= { { id { id cid 70559790 }, 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 }, element { 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 9, 31, 9, 4, 5, 6, 7, 5, 8, 19, 9, 20, 21, 22, 23, 24, 25, 26, 10, 11, 12, 27, 13, 28, 14, 29, 14, 30, 15, 16, 17, 32, 18, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 8, bottom 5, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 9, bottom 4, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 14, top 16, bottom 17, below 32, 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 }, conformers { { x { { 46862, 10, -4 }, { 39523, 10, -4 }, { 24601, 10, -4 }, { 1705, 10, -3 }, { 25491, 10, -4 }, { 16649, 10, -4 }, { 36782, 10, -4 }, { 222, 10, -3 }, { 37852, 10, -4 }, { -3546, 10, -4 }, { -5897, 10, -4 }, { -17428, 10, -4 }, { -19779, 10, -4 }, { -25544, 10, -4 }, { -40663, 10, -4 }, { -46101, 10, -4 }, { -45348, 10, -4 }, { -42724, 10, -4 }, { 21011, 10, -4 }, { 20927, 10, -4 }, { 8986, 10, -4 }, { 11731, 10, -4 }, { 2321, 10, -3 }, { 34209, 10, -4 }, { 41577, 10, -4 }, { 44186, 10, -4 }, { 2422, 10, -4 }, { -15, 10, -2 }, { -21711, 10, -4 }, { -25966, 10, -4 }, { 55062, 10, -4 }, { -45154, 10, -4 }, { -4233, 10, -3 }, { -57023, 10, -4 }, { -41894, 10, -4 }, { -41647, 10, -4 }, { -5629, 10, -3 }, { -31951, 10, -4 }, { -47543, 10, -4 }, { -4628, 10, -3 } }, y { { -6755, 10, -4 }, { -18539, 10, -4 }, { 11437, 10, -4 }, { -198, 10, -4 }, { -2037, 10, -4 }, { 22198, 10, -4 }, { 16469, 10, -4 }, { -1045, 10, -4 }, { -10009, 10, -4 }, { -8071, 10, -4 }, { 5184, 10, -4 }, { -8871, 10, -4 }, { 4386, 10, -4 }, { -2643, 10, -4 }, { -3505, 10, -4 }, { 2635, 10, -4 }, { -18052, 10, -4 }, { 17416, 10, -4 }, { -4286, 10, -4 }, { -2588, 10, -4 }, { 18401, 10, -4 }, { 28522, 10, -4 }, { 28632, 10, -4 }, { 24834, 10, -4 }, { 8875, 10, -4 }, { 20058, 10, -4 }, { -13288, 10, -4 }, { 10688, 10, -4 }, { -1444, 10, -3 }, { 9297, 10, -4 }, { -12089, 10, -4 }, { 2033, 10, -4 }, { -2788, 10, -4 }, { 1578, 10, -4 }, { -24253, 10, -4 }, { -22563, 10, -4 }, { -18561, 10, -4 }, { 19024, 10, -4 }, { 2145, 10, -3 }, { 23158, 10, -4 } }, z { { -1408, 10, -3 }, { 4087, 10, -4 }, { 1065, 10, -4 }, { 679, 10, -3 }, { -5479, 10, -4 }, { -5533, 10, -4 }, { 8054, 10, -4 }, { 5613, 10, -4 }, { -4499, 10, -4 }, { -4967, 10, -4 }, { 15095, 10, -4 }, { -6065, 10, -4 }, { 13998, 10, -4 }, { 3416, 10, -4 }, { 2217, 10, -4 }, { -10845, 10, -4 }, { 3498, 10, -4 }, { -12365, 10, -4 }, { 16075, 10, -4 }, { -15312, 10, -4 }, { -12371, 10, -4 }, { 1938, 10, -4 }, { -11508, 10, -4 }, { 14649, 10, -4 }, { 14325, 10, -4 }, { 824, 10, -4 }, { -12381, 10, -4 }, { 23371, 10, -4 }, { -14351, 10, -4 }, { 21458, 10, -4 }, { -13362, 10, -4 }, { 10575, 10, -4 }, { -19599, 10, -4 }, { -11006, 10, -4 }, { -4845, 10, -4 }, { 12774, 10, -4 }, { 3687, 10, -4 }, { -13397, 10, -4 }, { -2133, 10, -3 }, { -375, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434A82E00000001" }, { 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 { 448694, 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 { 35576, 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 { "10062212 137 17561086873974455923", "10646746 165 18040991830677988757", "11405975 8 18409166597878836051", "11543360 7 18187929542480172619", "12403259 415 18408887347642625185", "12916748 109 17967530194919979057", "12916754 54 18338804511053487395", "13571099 22 18343302582609697888", "13675066 3 18342170115687212835", "13760787 5 17561367305221223155", "14115302 16 17917711331001333350", "14251752 14 18041279851496030006", "14573314 32 18113335297554262351", "15238133 3 16878213187048332836", "15788980 27 17060622183407491879", "16752209 62 17489021553079424443", "17349148 13 17275108314299366495", "17834072 8 18341611486455073717", "18186145 218 18409169917730326219", "18222031 100 17917430866186047158", "19026448 4 18334011722456118515", "192875 21 17489868215381588488", "19862831 5 18408042900889393427", "200 152 17346596348677013725", "20281475 54 16702301295365236631", "20645477 70 18131357422878961646", "21267235 1 17845670212906482166", "221357 26 18334007286024343149", "2255824 54 18339651126527833386", "22646028 1 16917350337750732735", "23402539 116 16415479316204271217", "23557571 272 18189046654815589945", "23559900 14 17704069633887981994", "268830 7 17489594493168929265", "296302 2 7925913668963112387", "312423 11 17773898500207274448", "32948 21 18114741525507428748", "3545911 37 18199471133058499016", "474 4 18195247956494838472", "4990 188 17967532371888324866", "5104073 3 18131638902092702587", "5281201 14 18335139825602257637", "633830 44 16950281814830409079", "7364860 26 17775007938137493560", "76465 3 15626215801990048181" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35869, 10, -2 }, { 997, 10, -2 }, { 182, 10, -2 }, { 127, 10, -2 }, { 228, 10, -2 }, { 41, 10, -2 }, { -8, 10, -2 }, { -135, 10, -2 }, { 26, 10, -1 }, { -48, 10, -2 }, { 24, 10, -2 }, { 25, 10, -2 }, { 22, 10, -2 }, { 106, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 745841, 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 { 2073, 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, 17, 14, 7, 10, 3, 8, 12, 13, 24, 15, 4, 18, 21, 16, 6, 25, 11, 9, 19, 22, 2, 20, 23, 5 } } } } }, 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 { "22", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.14", "19 0.1", "2 -0.57", "20 0.1", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.5", "4 -0.07", "5 -0.1", "6 0.09", "7 0.09", "8 -0.03", "9 0.72" } }, { 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 { 46, 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 { "7", "1 1 acceptor", "1 17 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "3 1 2 9 anion", "3 3 6 7 hydrophobe", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }