PC-Compounds ::= { { id { id cid 69176070 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { ca, cl, p, na, na, f, o, o, o, o, o, o, o, o, 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, h, h, h, h }, radical { { aid 1, type triplet }, { aid 4, type doublet }, { aid 5, type doublet } } }, bonds { aid1 { 2, 3, 3, 3, 3, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 67, 10, 12, 13, 14, 18, 19, 58, 23, 60, 29, 34, 36, 65, 66, 16, 19, 21, 26, 17, 20, 37, 18, 25, 38, 23, 24, 22, 29, 22, 39, 40, 23, 41, 42, 30, 43, 44, 28, 31, 32, 27, 45, 46, 47, 48, 49, 28, 50, 51, 33, 34, 52, 53, 54, 55, 56, 57, 35, 59, 36, 61, 62, 63, 36, 64 }, order { single, single, single, single, double, single, single, single, single, single, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 16, top 19, bottom 21, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 20, bottom 17, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 16, top 18, bottom 25, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 17, bottom 23, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 7, top 15, bottom 22, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 19, top 30, bottom 20, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 8, top 21, bottom 18, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 18, top 28, bottom 31, below 32, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 0, 10, 0 }, { 65995, 10, -4 }, { 102973, 10, -4 }, { 68452, 10, -4 }, { 136904, 10, -4 }, { 55618, 10, -4 }, { 85755, 10, -4 }, { 53385, 10, -4 }, { 106057, 10, -4 }, { 104001, 10, -4 }, { 25435, 10, -4 }, { 101945, 10, -4 }, { 11292, 10, -3 }, { 93026, 10, -4 }, { 79366, 10, -4 }, { 79366, 10, -4 }, { 70706, 10, -4 }, { 62046, 10, -4 }, { 88828, 10, -4 }, { 88828, 10, -4 }, { 70706, 10, -4 }, { 94664, 10, -4 }, { 62046, 10, -4 }, { 52946, 10, -4 }, { 70866, 10, -4 }, { 79366, 10, -4 }, { 61886, 10, -4 }, { 52865, 10, -4 }, { 96929, 10, -4 }, { 104664, 10, -4 }, { 49598, 10, -4 }, { 43677, 10, -4 }, { 43511, 10, -4 }, { 95901, 10, -4 }, { 34198, 10, -4 }, { 34115, 10, -4 }, { 80266, 10, -4 }, { 781, 10, -2 }, { 86318, 10, -4 }, { 94202, 10, -4 }, { 74691, 10, -4 }, { 66721, 10, -4 }, { 97482, 10, -4 }, { 62046, 10, -4 }, { 73047, 10, -4 }, { 76958, 10, -4 }, { 85566, 10, -4 }, { 79366, 10, -4 }, { 73166, 10, -4 }, { 57913, 10, -4 }, { 65896, 10, -4 }, { 104664, 10, -4 }, { 110864, 10, -4 }, { 104664, 10, -4 }, { 5544, 10, -3 }, { 47522, 10, -4 }, { 43756, 10, -4 }, { 89911, 10, -4 }, { 43797, 10, -4 }, { 53385, 10, -4 }, { 43535, 10, -4 }, { 93192, 10, -4 }, { 89938, 10, -4 }, { 28865, 10, -4 }, { 106967, 10, -4 }, { 116555, 10, -4 }, { 75995, 10, -4 } }, y { { 65608, 10, -4 }, { 0, 10, 0 }, { 97286, 10, -4 }, { 131217, 10, -4 }, { 65608, 10, -4 }, { 60277, 10, -4 }, { 7518, 10, -3 }, { 67617, 10, -4 }, { 67445, 10, -4 }, { 87339, 10, -4 }, { 32094, 10, -4 }, { 107233, 10, -4 }, { 98314, 10, -4 }, { 96258, 10, -4 }, { 62617, 10, -4 }, { 52617, 10, -4 }, { 47617, 10, -4 }, { 52617, 10, -4 }, { 65664, 10, -4 }, { 4957, 10, -3 }, { 67617, 10, -4 }, { 57617, 10, -4 }, { 62617, 10, -4 }, { 47548, 10, -4 }, { 37202, 10, -4 }, { 72617, 10, -4 }, { 31924, 10, -4 }, { 37132, 10, -4 }, { 71528, 10, -4 }, { 57617, 10, -4 }, { 56972, 10, -4 }, { 53189, 10, -4 }, { 31635, 10, -4 }, { 81475, 10, -4 }, { 4791, 10, -3 }, { 3706, 10, -3 }, { 44165, 10, -4 }, { 43424, 10, -4 }, { 43901, 10, -4 }, { 46477, 10, -4 }, { 72366, 10, -4 }, { 72366, 10, -4 }, { 52094, 10, -4 }, { 68817, 10, -4 }, { 31398, 10, -4 }, { 38357, 10, -4 }, { 72617, 10, -4 }, { 78817, 10, -4 }, { 72617, 10, -4 }, { 27165, 10, -4 }, { 27195, 10, -4 }, { 51417, 10, -4 }, { 57617, 10, -4 }, { 63817, 10, -4 }, { 59047, 10, -4 }, { 62814, 10, -4 }, { 54896, 10, -4 }, { 7978, 10, -3 }, { 59388, 10, -4 }, { 73817, 10, -4 }, { 25435, 10, -4 }, { 87052, 10, -4 }, { 79776, 10, -4 }, { 51072, 10, -4 }, { 110869, 10, -4 }, { 93292, 10, -4 }, { 0, 10, 0 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up }, aid1 { 15, 16, 17, 18, 19, 22, 23, 24 }, aid2 { 26, 37, 38, 6, 7, 30, 8, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 973, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E0783D320400080000000000000000000001800000003060 80000000000060C00000001B00000820000F54A080020200000003108842A05200820000002000 00080801400048001012000100004000058000080183C8CCF0CF8000000000000000C000060000 30000180000C000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H30FO8P.Ca.ClH.2Na/c1-12-8-16-15-5-4-13-9-14(2 4)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;;;/h 6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;1H;;/t12-,15-,16-,17- ,19-,20-,21-,22-;;;;/m0..../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JLMRXIXKZXRBQA-VKXDLWFVSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "594.0850402" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H31CaClFNa2O8P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "595.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C) O)F)C.[Na].[Na].Cl.[Ca]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@ @]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C.[Na].[Na].Cl.[Ca]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 141, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "594.0850402" } }, count { heavy-atom 36, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 5, tautomers -1 } } }