| Molecule Type | heteromolecule |
| Residue Name (RNME) | _UHT |
| Formula | C76H109O30 |
| IUPAC InChI Key | CKVQXMMJVYEDKN-PMWYQUGYSA-N |
| IUPAC InChI | InChI=1S/C76H124O30/c1-18-62(16,47(77)78)33-64(20-3,49(81)82)35-66(22-5,51(85)86)37-68(24-7,53(89)90)39-70(26-9,55(93)94)41-72(28-11,57(97)98)43-74(30-13,59(101)102)45-76(32-15,61(105)106)46-75(31-14,60(103)104)44-73(29-12,58(99)100)42-71(27-10,56(95)96)40-69(25-8,54(91)92)38-67(23-6,52(87)88)36-65(21-4,50(83)84)34-63(17,19-2)48(79)80/h18-46H2,1-17H3,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/t62-,63+,64-,65-,66+,67-,68-,69+,70+,71-,72-,73+,74+,75-,76-/m1/s1 |
| 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)(C[C@@](C(=O)O)(CC)C)CC)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)(C[C@](C(=O)O)(CC)C)CC)CC)CC)CC)CC)CC |
| Number of atoms | 215 |
| Net Charge | -15 |
| Forcefield | multiple |
| Molecule ID | 16193 |
| 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 | 1:50:17 (hh:mm:ss) |
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