REMARK SMILES Cc1ccc(NC(=O)c2ccc(C[N@H+]3CC[N@H+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 REMARK SMILES IDX 6 1 7 2 8 3 5 5 24 6 2 7 23 8 3 9 4 10 1 11 25 12 26 14 REMARK SMILES IDX 30 15 29 16 37 17 28 18 27 19 31 20 33 21 32 22 34 23 35 24 REMARK SMILES IDX 36 25 9 26 10 27 22 28 11 29 21 30 12 31 13 32 14 33 20 34 REMARK SMILES IDX 15 35 19 36 16 37 17 38 18 40 REMARK H PARENT 6 4 25 13 14 39 17 41 ROOT ATOM 1 N UNL 1 16.600 51.810 14.798 1.00 0.00 -0.322 N ATOM 2 C UNL 1 15.629 51.747 15.784 1.00 0.00 0.255 C ATOM 3 O UNL 1 14.789 52.612 15.983 1.00 0.00 -0.269 OA ATOM 4 H UNL 1 17.344 51.130 14.865 1.00 0.00 0.170 HD ENDROOT BRANCH 1 5 ATOM 5 C UNL 1 16.678 52.727 13.688 1.00 0.00 0.043 A ATOM 6 C UNL 1 15.822 54.641 12.322 1.00 0.00 0.046 A ATOM 7 C UNL 1 16.950 54.502 11.393 1.00 0.00 -0.027 A ATOM 8 C UNL 1 15.698 53.772 13.436 1.00 0.00 0.052 A ATOM 9 C UNL 1 17.915 53.471 11.648 1.00 0.00 0.008 A ATOM 10 C UNL 1 17.774 52.597 12.786 1.00 0.00 0.026 A ATOM 11 C UNL 1 17.148 55.406 10.154 1.00 0.00 0.046 C BRANCH 6 12 ATOM 12 N UNL 1 14.852 55.627 12.128 1.00 0.00 -0.324 N ATOM 13 H UNL 1 13.984 55.390 11.669 1.00 0.00 0.170 HD BRANCH 12 14 ATOM 14 C UNL 1 15.067 56.927 12.559 1.00 0.00 0.227 A ATOM 15 C UNL 1 14.238 59.155 12.712 1.00 0.00 0.077 A ATOM 16 C UNL 1 15.433 59.579 13.383 1.00 0.00 0.049 A ATOM 17 N UNL 1 14.101 57.840 12.327 1.00 0.00 -0.213 NA ATOM 18 C UNL 1 16.428 58.603 13.615 1.00 0.00 0.117 A ATOM 19 N UNL 1 16.232 57.303 13.202 1.00 0.00 -0.221 NA BRANCH 15 20 ATOM 20 C UNL 1 13.097 60.070 12.392 1.00 0.00 0.019 A ATOM 21 C UNL 1 11.879 62.272 12.570 1.00 0.00 0.021 A ATOM 22 C UNL 1 13.002 61.429 12.910 1.00 0.00 0.013 A ATOM 23 C UNL 1 10.858 61.734 11.710 1.00 0.00 0.111 A ATOM 24 N UNL 1 10.961 60.425 11.216 1.00 0.00 -0.264 NA ATOM 25 C UNL 1 12.031 59.591 11.525 1.00 0.00 0.121 A ENDBRANCH 15 20 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 5 BRANCH 2 26 ATOM 26 C UNL 1 15.595 50.558 16.689 1.00 0.00 0.040 A ATOM 27 C UNL 1 14.423 50.268 17.519 1.00 0.00 0.014 A ATOM 28 C UNL 1 16.751 49.689 16.748 1.00 0.00 0.014 A ATOM 29 C UNL 1 14.423 49.124 18.396 1.00 0.00 0.010 A ATOM 30 C UNL 1 16.747 48.568 17.608 1.00 0.00 0.010 A ATOM 31 C UNL 1 15.600 48.260 18.446 1.00 0.00 0.006 A BRANCH 31 32 ATOM 32 C UNL 1 15.696 47.030 19.368 1.00 0.00 0.299 C BRANCH 32 33 ATOM 33 N UNL 1 16.917 46.907 20.219 1.00 0.00 -0.322 N ATOM 34 C UNL 1 17.097 48.140 21.070 1.00 0.00 0.324 C ATOM 35 C UNL 1 16.877 45.658 21.104 1.00 0.00 0.324 C ATOM 36 C UNL 1 18.375 48.041 21.949 1.00 0.00 0.324 C ATOM 37 C UNL 1 18.172 45.533 21.971 1.00 0.00 0.324 C ATOM 38 N UNL 1 18.337 46.794 22.821 1.00 0.00 -0.328 N ATOM 39 H UNL 1 17.717 46.831 19.607 1.00 0.00 0.348 HD ATOM 40 C UNL 1 19.522 46.655 23.680 1.00 0.00 0.333 C ATOM 41 H UNL 1 17.529 46.866 23.423 1.00 0.00 0.348 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 26 TORSDOF 7