| Molecule Type | heteromolecule |
| Residue Name (RNME) | _UHS |
| Formula | C71H102O28 |
| IUPAC InChI Key | ZFYPAGLOXMKCLD-HNOIUENVSA-N |
| IUPAC InChI | InChI=1S/C71H116O28/c1-17-58(15,44(72)73)31-60(19-3,46(76)77)33-62(21-5,48(80)81)35-64(23-7,50(84)85)37-66(25-9,52(88)89)39-68(27-11,54(92)93)41-70(29-13,56(96)97)43-71(30-14,57(98)99)42-69(28-12,55(94)95)40-67(26-10,53(90)91)38-65(24-8,51(86)87)36-63(22-6,49(82)83)34-61(20-4,47(78)79)32-59(16,18-2)45(74)75/h17-43H2,1-16H3,(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)/t58-,59-,60-,61-,62+,63+,64-,65-,66+,67+,68-,69-,70+,71+/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)(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)(C[C@](C(=O)O)(CC)C)CC)CC)CC)CC)CC)CC |
| Number of atoms | 201 |
| Net Charge | -14 |
| Forcefield | multiple |
| Molecule ID | 16192 |
| 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 | 0:53:15 (hh:mm:ss) |
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