| Molecule Type | heteromolecule |
| Residue Name (RNME) | _UF1 |
| Formula | C66H95O26 |
| IUPAC InChI Key | MVKGQXXRFPICDU-PPYIOFLXSA-N |
| IUPAC InChI | InChI=1S/C66H108O26/c1-16-54(14,41(67)68)29-56(18-3,43(71)72)31-58(20-5,45(75)76)33-60(22-7,47(79)80)35-62(24-9,49(83)84)37-64(26-11,51(87)88)39-66(28-13,53(91)92)40-65(27-12,52(89)90)38-63(25-10,50(85)86)36-61(23-8,48(81)82)34-59(21-6,46(77)78)32-57(19-4,44(73)74)30-55(15,17-2)42(69)70/h16-40H2,1-15H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t54-,55+,56-,57+,58+,59-,60-,61+,62+,63-,64-,65+,66+ |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CC[C@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(CC)C)CC)CC)CC)CC)CC)C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(CC)C)CC)CC)CC)CC)CC |
| Number of atoms | 187 |
| Net Charge | -13 |
| Forcefield | multiple |
| Molecule ID | 16093 |
| 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 (B3LYP/6-31G*) | DFT (B3LYP/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 | 0:53:14 (hh:mm:ss) |
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