Spaces:
Running
Running
File size: 4,081 Bytes
907b200 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 | 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
|