REMARK SMILES O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2[nH+]1 REMARK SMILES IDX 5 1 6 2 7 3 8 4 9 5 19 6 20 7 21 8 22 9 4 10 3 11 1 12 2 13 REMARK SMILES IDX 23 15 24 16 33 17 25 18 32 19 26 21 27 22 31 23 28 24 30 25 REMARK SMILES IDX 29 26 10 27 11 28 12 30 13 31 14 32 18 33 15 34 17 35 16 36 REMARK H PARENT 3 14 33 20 11 29 REMARK Flexibility Score: inf ROOT ATOM 1 C5 V22 A 601 -43.014 34.412 25.684 1.00 0.00 0.079 A ATOM 2 C6 V22 A 601 -42.224 33.322 25.412 1.00 0.00 0.118 A ATOM 3 N7 V22 A 601 -42.816 32.703 24.350 1.00 0.00 -0.306 N ATOM 4 C8 V22 A 601 -42.445 31.567 23.681 1.00 0.00 0.097 A ATOM 5 C9 V22 A 601 -43.174 31.118 22.665 1.00 0.00 -0.017 A ATOM 6 C19 V22 A 601 -44.334 31.863 22.299 1.00 0.00 0.010 A ATOM 7 C20 V22 A 601 -44.696 32.970 22.953 1.00 0.00 0.048 A ATOM 8 C21 V22 A 601 -43.923 33.433 24.029 1.00 0.00 0.137 A ATOM 9 N22 V22 A 601 -44.063 34.474 24.818 1.00 0.00 -0.232 NA ENDROOT BRANCH 1 10 ATOM 10 C4 V22 A 601 -42.847 35.428 26.722 1.00 0.00 0.174 C BRANCH 10 11 ATOM 11 N3 V22 A 601 -42.028 36.479 26.185 1.00 0.00 -0.343 N ATOM 12 O1 V22 A 601 -41.556 37.414 28.243 1.00 0.00 -0.265 OA ATOM 13 C2 V22 A 601 -41.560 37.457 27.018 1.00 0.00 0.291 C ATOM 14 H UNL 1 -41.795 36.496 25.182 1.00 0.00 0.164 HD BRANCH 13 15 ATOM 15 C23 V22 A 601 -41.057 38.619 26.248 1.00 0.00 0.198 A ATOM 16 C24 V22 A 601 -40.132 39.331 26.888 1.00 0.00 0.156 A ATOM 17 N33 V22 A 601 -41.544 38.889 25.004 1.00 0.00 -0.235 N ATOM 18 C25 V22 A 601 -39.560 40.511 26.225 1.00 0.00 0.343 A ATOM 19 C32 V22 A 601 -41.040 39.927 24.417 1.00 0.00 0.287 A ATOM 20 H UNL 1 -42.267 38.305 24.560 1.00 0.00 0.312 HD ATOM 21 O26 V22 A 601 -38.705 41.184 26.786 1.00 0.00 -0.241 OA ATOM 22 N27 V22 A 601 -40.083 40.753 24.965 1.00 0.00 -0.165 N ATOM 23 C31 V22 A 601 -41.512 40.274 23.075 1.00 0.00 0.099 A ATOM 24 C28 V22 A 601 -39.614 41.837 24.254 1.00 0.00 0.210 A ATOM 25 C30 V22 A 601 -41.033 41.335 22.427 1.00 0.00 0.012 A ATOM 26 C29 V22 A 601 -40.046 42.142 23.032 1.00 0.00 0.044 A ENDBRANCH 13 15 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 5 27 ATOM 27 C10 V22 A 601 -42.837 29.888 21.886 1.00 0.00 0.118 C BRANCH 27 28 ATOM 28 N11 V22 A 601 -43.280 28.605 22.525 1.00 0.00 -0.312 NA ATOM 29 H UNL 1 -43.139 28.668 23.543 1.00 0.00 0.123 HD BRANCH 28 30 ATOM 30 C12 V22 A 601 -42.493 27.449 21.990 1.00 0.00 0.084 C BRANCH 30 31 ATOM 31 C13 V22 A 601 -43.323 26.186 22.015 1.00 0.00 0.003 C ATOM 32 C14 V22 A 601 -42.751 25.199 21.011 1.00 0.00 0.005 C ATOM 33 C18 V22 A 601 -43.341 25.603 23.425 1.00 0.00 0.005 C ATOM 34 C15 V22 A 601 -41.450 24.579 21.463 1.00 0.00 0.000 C ATOM 35 C17 V22 A 601 -42.087 24.848 23.823 1.00 0.00 0.000 C ATOM 36 C16 V22 A 601 -41.678 23.862 22.760 1.00 0.00 0.000 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 7