REMARK Name = BDB025873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.414 -0.464 0.066 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.608 0.702 0.100 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.784 0.613 -0.023 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.425 -0.631 -0.171 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.608 -1.771 -0.192 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.156 -2.990 -0.321 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.781 -1.698 -0.078 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.955 -2.447 -1.994 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.577 -1.125 -1.509 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.590 -1.268 -0.436 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.515 -2.374 -0.622 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.069 -1.033 0.932 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.773 -1.797 2.062 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.531 -1.233 1.060 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.814 -0.325 0.145 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.467 -0.090 -1.168 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.888 -0.723 -0.293 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.768 0.040 0.448 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.116 -0.024 0.353 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.644 -0.890 -0.525 0.00 0.00 +0.218 A ATOM 21 N LIG 1 4.878 -1.677 -1.296 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.535 -1.577 -1.163 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.016 -0.950 -0.658 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.619 -2.135 -1.273 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.657 -2.751 -0.319 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.711 -1.851 0.056 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.307 -0.472 0.068 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.813 -0.269 0.364 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.302 1.914 0.303 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.302 1.758 0.401 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.800 3.194 0.352 0.00 0.00 +0.248 C ATOM 32 O LIG 1 0.360 3.531 0.150 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.803 4.258 0.650 0.00 0.00 +0.039 A ATOM 34 C LIG 1 -2.913 4.021 1.473 0.00 0.00 +0.036 A ATOM 35 C LIG 1 -3.819 5.054 1.724 0.00 0.00 +0.077 A ATOM 36 CL LIG 1 -5.183 4.749 2.731 0.00 0.00 -0.081 Cl ATOM 37 C LIG 1 -3.616 6.316 1.167 0.00 0.00 +0.142 A ATOM 38 F LIG 1 -4.480 7.314 1.400 0.00 0.00 -0.204 F ATOM 39 C LIG 1 -2.508 6.564 0.364 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -1.598 5.537 0.108 0.00 0.00 +0.016 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5