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