Spaces:
Running
Running
| REMARK SMILES C[C@@]1(CNCC2CCNCC2)CCCN1c1cnc2cnc(N3CCC[C@@H](CNC4CCCCC4)C3)cc2n1 | |
| REMARK SMILES IDX 1 1 2 2 12 3 13 4 14 5 15 6 3 7 4 8 5 10 6 11 7 12 11 13 | |
| REMARK SMILES IDX 8 14 10 15 9 16 16 18 17 19 39 20 18 21 38 22 19 23 37 24 | |
| REMARK SMILES IDX 20 25 22 26 21 27 23 28 24 29 36 30 25 31 27 32 26 33 28 34 | |
| REMARK SMILES IDX 29 35 30 37 31 38 35 39 32 40 34 41 33 42 | |
| REMARK H PARENT 4 9 9 17 29 36 | |
| ROOT | |
| ATOM 1 C UNL 1 -4.020 -1.259 -1.380 1.00 0.00 0.036 C | |
| ATOM 2 C UNL 1 -4.693 -1.765 -0.086 1.00 0.00 0.051 C | |
| ATOM 3 C UNL 1 -5.770 -2.820 -0.414 1.00 0.00 0.031 C | |
| ATOM 4 C UNL 1 -5.081 -4.173 -0.262 1.00 0.00 0.024 C | |
| ATOM 5 C UNL 1 -3.927 -3.937 0.701 1.00 0.00 0.119 C | |
| ATOM 6 N UNL 1 -3.715 -2.500 0.716 1.00 0.00 -0.349 N | |
| ENDROOT | |
| BRANCH 2 7 | |
| ATOM 7 C UNL 1 -5.281 -0.580 0.722 1.00 0.00 0.109 C | |
| BRANCH 7 8 | |
| ATOM 8 N UNL 1 -6.298 0.148 -0.053 1.00 0.00 -0.314 NA | |
| ATOM 9 H UNL 1 -7.128 -0.479 -0.158 1.00 0.00 0.122 HD | |
| BRANCH 8 10 | |
| ATOM 10 C UNL 1 -6.735 1.350 0.672 1.00 0.00 0.084 C | |
| BRANCH 10 11 | |
| ATOM 11 C UNL 1 -7.642 2.227 -0.217 1.00 0.00 0.005 C | |
| ATOM 12 C UNL 1 -8.944 1.483 -0.610 1.00 0.00 0.020 C | |
| ATOM 13 C UNL 1 -7.948 3.586 0.465 1.00 0.00 0.020 C | |
| ATOM 14 C UNL 1 -10.076 2.472 -0.908 1.00 0.00 0.081 C | |
| ATOM 15 C UNL 1 -9.302 3.559 1.189 1.00 0.00 0.081 C | |
| ATOM 16 N UNL 1 -10.428 3.286 0.273 1.00 0.00 -0.317 NA | |
| ATOM 17 H UNL 1 -10.810 4.199 -0.067 1.00 0.00 0.122 HD | |
| ENDBRANCH 10 11 | |
| ENDBRANCH 8 10 | |
| ENDBRANCH 7 8 | |
| ENDBRANCH 2 7 | |
| BRANCH 6 18 | |
| ATOM 18 C UNL 1 -2.507 -1.932 1.237 1.00 0.00 0.148 A | |
| ATOM 19 C UNL 1 -2.506 -1.264 2.469 1.00 0.00 0.158 A | |
| ATOM 20 N UNL 1 -1.342 -2.065 0.548 1.00 0.00 -0.227 NA | |
| ATOM 21 N UNL 1 -1.347 -0.742 2.949 1.00 0.00 -0.249 NA | |
| ATOM 22 C UNL 1 -0.180 -1.546 1.025 1.00 0.00 0.096 A | |
| ATOM 23 C UNL 1 -0.185 -0.865 2.255 1.00 0.00 0.107 A | |
| ATOM 24 C UNL 1 1.010 -1.679 0.308 1.00 0.00 0.077 A | |
| ATOM 25 C UNL 1 1.006 -0.325 2.740 1.00 0.00 0.144 A | |
| ATOM 26 C UNL 1 2.195 -1.128 0.832 1.00 0.00 0.130 A | |
| ATOM 27 N UNL 1 2.154 -0.466 2.025 1.00 0.00 -0.237 NA | |
| BRANCH 26 28 | |
| ATOM 28 N UNL 1 3.446 -1.238 0.124 1.00 0.00 -0.356 N | |
| ATOM 29 C UNL 1 3.738 -2.399 -0.730 1.00 0.00 0.118 C | |
| ATOM 30 C UNL 1 4.323 -0.063 0.015 1.00 0.00 0.123 C | |
| ATOM 31 C UNL 1 5.207 -2.813 -0.593 1.00 0.00 0.022 C | |
| ATOM 32 C UNL 1 5.793 -0.485 0.188 1.00 0.00 0.022 C | |
| ATOM 33 C UNL 1 6.142 -1.617 -0.797 1.00 0.00 0.008 C | |
| BRANCH 32 34 | |
| ATOM 34 C UNL 1 6.768 0.703 0.060 1.00 0.00 0.086 C | |
| BRANCH 34 35 | |
| ATOM 35 N UNL 1 6.756 1.262 -1.300 1.00 0.00 -0.314 NA | |
| ATOM 36 H UNL 1 5.900 1.856 -1.396 1.00 0.00 0.122 HD | |
| BRANCH 35 37 | |
| ATOM 37 C UNL 1 7.922 2.102 -1.657 1.00 0.00 0.053 C | |
| ATOM 38 C UNL 1 8.211 3.260 -0.664 1.00 0.00 0.019 C | |
| ATOM 39 C UNL 1 9.165 1.265 -2.059 1.00 0.00 0.019 C | |
| ATOM 40 C UNL 1 9.235 2.916 0.425 1.00 0.00 0.002 C | |
| ATOM 41 C UNL 1 10.194 1.036 -0.942 1.00 0.00 0.002 C | |
| ATOM 42 C UNL 1 10.506 2.324 -0.182 1.00 0.00 0.000 C | |
| ENDBRANCH 35 37 | |
| ENDBRANCH 34 35 | |
| ENDBRANCH 32 34 | |
| ENDBRANCH 26 28 | |
| ENDBRANCH 6 18 | |
| TORSDOF 9 | |