PC-Compounds ::= { { id { id cid 72671559 }, 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, 54, 55, 56 }, element { n, n, n, n, 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 4, 8, 32, 5, 8, 33, 14, 23, 47, 5, 48, 49, 21, 23, 21, 28, 10, 30, 11, 17, 18, 31, 15, 16, 12, 22, 21, 24, 14, 19, 20, 34, 35, 19, 36, 20, 37, 38, 39, 40, 41, 42, 43, 44, 45, 26, 46, 25, 27, 50, 28, 29, 27, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, 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, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -41268, 10, -4 }, { -5464, 10, -3 }, { 12452, 10, -4 }, { -53718, 10, -4 }, { -61978, 10, -4 }, { 18064, 10, -4 }, { 38493, 10, -4 }, { -44301, 10, -4 }, { 11517, 10, -4 }, { -32061, 10, -4 }, { 16403, 10, -4 }, { 23757, 10, -4 }, { -9476, 10, -4 }, { 2704, 10, -4 }, { -279, 10, -2 }, { -2493, 10, -3 }, { -3843, 10, -4 }, { 17524, 10, -4 }, { -16608, 10, -4 }, { -13637, 10, -4 }, { 26953, 10, -4 }, { 13452, 10, -4 }, { 21351, 10, -4 }, { 28159, 10, -4 }, { 3287, 10, -3 }, { 17855, 10, -4 }, { 25208, 10, -4 }, { 41152, 10, -4 }, { 36448, 10, -4 }, { -48536, 10, -4 }, { 14493, 10, -4 }, { -3458, 10, -3 }, { -60691, 10, -4 }, { 6945, 10, -4 }, { -371, 10, -4 }, { -33356, 10, -4 }, { -28011, 10, -4 }, { -7123, 10, -4 }, { -8225, 10, -4 }, { -7998, 10, -4 }, { 28472, 10, -4 }, { 14475, 10, -4 }, { 14287, 10, -4 }, { -1352, 10, -3 }, { -8176, 10, -4 }, { 774, 10, -3 }, { 11909, 10, -4 }, { -51952, 10, -4 }, { -70284, 10, -4 }, { 339, 10, -2 }, { 15557, 10, -4 }, { 28634, 10, -4 }, { 50462, 10, -4 }, { 36469, 10, -4 }, { 29386, 10, -4 }, { 46462, 10, -4 } }, y { { -11505, 10, -4 }, { 117, 10, -3 }, { 31644, 10, -4 }, { -18399, 10, -4 }, { -10563, 10, -4 }, { 8626, 10, -4 }, { 632, 10, -4 }, { 2222, 10, -4 }, { -1872, 10, -3 }, { 9661, 10, -4 }, { -23026, 10, -4 }, { -14441, 10, -4 }, { 23394, 10, -4 }, { 30788, 10, -4 }, { 21247, 10, -4 }, { 4942, 10, -4 }, { -18785, 10, -4 }, { -27164, 10, -4 }, { 28113, 10, -4 }, { 11809, 10, -4 }, { -964, 10, -4 }, { -35952, 10, -4 }, { 21048, 10, -4 }, { -18783, 10, -4 }, { 24009, 10, -4 }, { -40296, 10, -4 }, { -3171, 10, -3 }, { 13298, 10, -4 }, { 37704, 10, -4 }, { 7443, 10, -4 }, { -841, 10, -3 }, { -15627, 10, -4 }, { 9367, 10, -4 }, { 26211, 10, -4 }, { 40898, 10, -4 }, { 25054, 10, -4 }, { -4037, 10, -4 }, { -14688, 10, -4 }, { -12638, 10, -4 }, { -28879, 10, -4 }, { -27011, 10, -4 }, { -23191, 10, -4 }, { -37616, 10, -4 }, { 37155, 10, -4 }, { 8011, 10, -4 }, { -42836, 10, -4 }, { 39342, 10, -4 }, { -27481, 10, -4 }, { -7715, 10, -4 }, { -12219, 10, -4 }, { -5036, 10, -3 }, { -35091, 10, -4 }, { 14507, 10, -4 }, { 44705, 10, -4 }, { 412, 10, -2 }, { 37996, 10, -4 } }, z { { 8945, 10, -4 }, { -5431, 10, -4 }, { -3293, 10, -4 }, { 7154, 10, -4 }, { -1673, 10, -4 }, { -438, 10, -3 }, { 5595, 10, -4 }, { 4874, 10, -4 }, { 16205, 10, -4 }, { 44, 10, -4 }, { 2745, 10, -4 }, { -5427, 10, -4 }, { -8877, 10, -4 }, { -13676, 10, -4 }, { 6605, 10, -4 }, { -10976, 10, -4 }, { 1715, 10, -3 }, { 27585, 10, -4 }, { 2144, 10, -4 }, { -15437, 10, -4 }, { -1161, 10, -4 }, { -1586, 10, -4 }, { -26, 10, -3 }, { -1793, 10, -3 }, { 6737, 10, -4 }, { -1409, 10, -3 }, { -22261, 10, -4 }, { 9408, 10, -4 }, { 11267, 10, -4 }, { 13576, 10, -4 }, { 18377, 10, -4 }, { 2448, 10, -4 }, { -527, 10, -3 }, { -22701, 10, -4 }, { -16618, 10, -4 }, { 15197, 10, -4 }, { -16267, 10, -4 }, { 26766, 10, -4 }, { 922, 10, -3 }, { 1626, 10, -3 }, { 27179, 10, -4 }, { 37328, 10, -4 }, { 27117, 10, -4 }, { 7324, 10, -4 }, { -2403, 10, -3 }, { 4581, 10, -4 }, { 3281, 10, -4 }, { 2879, 10, -4 }, { 3515, 10, -4 }, { -24428, 10, -4 }, { -17465, 10, -4 }, { -31997, 10, -4 }, { 14856, 10, -4 }, { 2846, 10, -4 }, { 18869, 10, -4 }, { 15704, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454E14700000004" }, { 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 { 92334, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50926, 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 { "108634 29 18187093883146113411", "10928967 22 17828216393575960339", "11421498 54 17704075088043170568", "114674 6 18408609145035446211", "12156800 1 15097700117477947576", "12553582 1 17403169297144083868", "12596599 1 18053105021363366145", "13402501 40 18261111919306191512", "1361 2 18269275823756020359", "14068700 686 18410570730063191541", "14251757 5 17116085694450797166", "14681488 357 18270691848334494983", "14863182 85 18337963405653696876", "15003188 105 18114177506418997803", "15664445 248 17967538960505703773", "15927050 60 17330840634693532388", "17909252 39 18200329709911652950", "1979834 28 18340492278239328657", "19930381 70 18412266116799317451", "20028762 73 18271803592018326998", "21197605 99 18049163564346880555", "23559900 14 18198341750276083773", "238918 7 18194128636081819250", "392239 28 18335419092865454337", "394071 54 18410581691245927195", "463206 1 18193558007301826859", "5309563 4 18408036308283866813", "6287921 2 18273213088478652239", "6823239 73 18126004858377542390", "86090 222 17969523626586262843" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56194, 10, -2 }, { 923, 10, -2 }, { 546, 10, -2 }, { 188, 10, -2 }, { 1531, 10, -2 }, { 0, 10, 0 }, { 27, 10, -2 }, { 158, 10, -2 }, { 104, 10, -2 }, { -494, 10, -2 }, { -33, 10, -2 }, { -131, 10, -2 }, { 151, 10, -2 }, { 208, 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 { 121083, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3047, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 49, 26, 92, 32, 66, 46, 41, 81, 8, 11, 39, 79, 31, 58, 45, 71, 54, 77, 80, 29, 53, 51, 69, 90, 60, 83, 50, 65, 82, 21, 84, 43, 85, 86, 28, 10, 25, 89, 6, 22, 73, 3, 19, 74, 93, 48, 87, 44, 38, 30, 55, 23, 62, 13, 67, 57, 75, 94, 40, 64, 59, 42, 2, 34, 61, 70, 72, 20, 9, 14, 1, 68, 47, 91, 17, 36, 63, 16, 5, 52, 88, 33, 7, 12, 24, 35, 15, 78, 56, 27, 37, 18, 76 } } } } }, 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 -0.63", "10 -0.14", "11 -0.14", "13 -0.14", "14 0.51", "15 -0.15", "16 -0.15", "19 -0.15", "2 -0.63", "20 -0.15", "21 0.62", "22 -0.15", "23 0.41", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.16", "29 0.14", "3 -0.87", "32 0.36", "33 0.36", "36 0.15", "37 0.15", "4 -0.36", "44 0.15", "45 0.15", "46 0.15", "47 0.4", "48 0.36", "49 0.36", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "7 -0.62", "8 0.68", "9 0.14" } }, { 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 { 7, 10, 0 } }, { 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 { "10", "1 1 donor", "1 2 donor", "1 3 donor", "3 3 6 23 cation", "3 6 7 21 cation", "3 9 17 18 hydrophobe", "5 1 2 4 5 8 rings", "6 10 13 15 16 19 20 rings", "6 11 12 22 24 26 27 rings", "6 6 7 21 23 25 28 rings" } } }, count { heavy-atom 29, 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 3 } } }