REMARK Name = BDB029115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.721 -1.092 -1.699 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.181 -1.932 -0.722 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.254 -1.324 -0.106 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.922 -2.038 0.960 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.360 -3.295 1.214 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.263 -3.768 0.508 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.955 -4.096 2.262 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.879 -1.580 1.577 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.457 -0.062 -0.729 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.638 -3.141 -0.445 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.485 0.050 -1.711 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.432 0.982 -0.464 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.213 1.524 -1.491 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -6.088 1.084 -2.753 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -7.135 2.529 -1.218 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -7.872 3.053 -2.210 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -7.298 3.018 0.075 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.532 2.486 1.114 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.601 1.468 0.842 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.699 2.953 2.510 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -7.794 3.095 3.035 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -5.543 3.210 3.197 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -5.655 3.636 4.108 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -4.651 3.310 2.734 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -8.178 4.043 0.292 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.671 4.204 -0.535 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.622 -1.381 -2.600 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.093 -1.928 -0.966 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.586 -2.651 -0.715 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.278 -1.057 -1.977 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.392 -0.117 -2.400 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.433 -0.972 0.453 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.607 -1.941 1.377 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.647 -2.883 1.508 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.485 -2.915 0.758 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.350 -4.185 1.023 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.283 -1.912 -0.193 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.272 -0.933 -0.329 0.00 0.00 +0.068 A BRANCH 32 46 ATOM 39 C LIG 1 7.477 1.081 2.311 0.00 0.00 +0.026 C ATOM 40 C LIG 1 6.415 1.205 1.207 0.00 0.00 +0.071 C ATOM 41 N LIG 1 7.025 1.324 -0.156 0.00 0.00 -0.297 NA ATOM 42 C LIG 1 7.851 2.533 -0.262 0.00 0.00 +0.105 C ATOM 43 C LIG 1 5.939 1.320 -1.187 0.00 0.00 +0.071 C ATOM 44 C LIG 1 6.498 1.309 -2.619 0.00 0.00 +0.026 C ATOM 45 C LIG 1 4.980 0.098 -1.050 0.00 0.00 +0.125 C ATOM 46 N LIG 1 4.405 0.037 0.307 0.00 0.00 -0.312 N ATOM 47 C LIG 1 5.463 -0.021 1.333 0.00 0.00 +0.125 C ENDBRANCH 32 46 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7