REMARK Name = BDB025653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.557 0.566 0.378 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.809 0.901 0.197 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.202 2.232 0.013 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.262 3.278 0.024 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -1.081 2.927 0.221 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -2.031 3.875 0.251 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.489 1.602 0.393 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -2.908 -2.189 -2.437 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.728 -1.438 -1.107 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.564 -2.010 -0.007 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.992 -1.973 -0.348 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.293 -1.276 1.266 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.008 -1.918 2.467 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -1.779 -1.192 1.627 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -0.901 -0.791 0.514 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -1.214 -1.471 -0.759 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 0.685 4.680 -0.162 0.00 0.00 -0.012 A ATOM 18 C LIG 1 -0.001 5.544 -1.025 0.00 0.00 +0.028 A ATOM 19 C LIG 1 0.439 6.852 -1.168 0.00 0.00 +0.111 A ATOM 20 N LIG 1 1.506 7.361 -0.521 0.00 0.00 -0.263 NA ATOM 21 C LIG 1 2.161 6.523 0.306 0.00 0.00 +0.111 A ATOM 22 C LIG 1 1.796 5.201 0.515 0.00 0.00 +0.028 A ENDBRANCH 4 17 BRANCH 2 23 ATOM 23 N LIG 1 1.714 -0.183 0.244 0.00 0.00 -0.280 N ATOM 24 H LIG 1 1.236 -1.068 0.406 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 3.085 -0.148 0.197 0.00 0.00 +0.250 C ATOM 26 O LIG 1 3.809 0.833 0.101 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 3.692 -1.501 0.344 0.00 0.00 +0.065 A ATOM 28 C LIG 1 3.653 -2.526 -0.693 0.00 0.00 +0.073 A ATOM 29 C LIG 1 4.248 -3.714 -0.465 0.00 0.00 +0.083 A ATOM 30 C LIG 1 4.934 -3.983 0.824 0.00 0.00 +0.249 A ATOM 31 O LIG 1 5.464 -5.064 1.045 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 4.929 -2.951 1.728 0.00 0.00 -0.328 N ATOM 33 H LIG 1 5.413 -3.127 2.601 0.00 0.00 +0.168 HD ATOM 34 C LIG 1 4.333 -1.736 1.500 0.00 0.00 +0.099 A BRANCH 28 35 ATOM 35 C LIG 1 2.979 -2.215 -1.992 0.00 0.00 +0.418 C ATOM 36 F LIG 1 3.182 -3.184 -2.924 0.00 0.00 -0.166 F ATOM 37 F LIG 1 1.634 -2.115 -1.840 0.00 0.00 -0.166 F ATOM 38 F LIG 1 3.411 -1.056 -2.543 0.00 0.00 -0.166 F ENDBRANCH 28 35 ENDBRANCH 25 27 ENDBRANCH 2 23 TORSDOF 5