| Molecule Type | heteromolecule |
| Residue Name (RNME) | FRRA |
| Formula | C92H123O60 |
| IUPAC InChI Key | GEVVRCGPAOCMSB-HISPYILHSA-N |
| IUPAC InChI | InChI=1S/C92H126O60/c1-3-34(64(95)96)5-36(66(99)100)7-38(68(103)104)9-40(70(107)108)11-42(72(111)112)13-44(74(115)116)15-46(76(119)120)17-48(78(123)124)19-50(80(127)128)21-52(82(131)132)23-54(84(135)136)25-56(86(139)140)27-58(88(143)144)29-60(90(147)148)31-62(92(151)152)32-61(91(149)150)30-59(89(145)146)28-57(87(141)142)26-55(85(137)138)24-53(83(133)134)22-51(81(129)130)20-49(79(125)126)18-47(77(121)122)16-45(75(117)118)14-43(73(113)114)12-41(71(109)110)10-39(69(105)106)8-37(67(101)102)6-35(65(97)98)4-33(2)63(93)94/h33-62H,3-32H2,1-2H3,(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/t33-,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+/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CC[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C |
| Number of atoms | 275 |
| Net Charge | -3 |
| Forcefield | multiple |
| Molecule ID | 2051315 |
| Visibility | Public |
| Molecule Tags |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (ωB97X/6-31G*) | DFT (ωB97X/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 5:39:36 (hh:mm:ss) |
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