REMARK Name = BDB058451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.101 1.598 1.128 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -0.459 2.423 0.939 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -2.168 -4.298 -0.977 0.00 0.00 +0.154 C ATOM 4 N LIG 1 -2.491 -2.905 -0.875 0.00 0.00 -0.295 N ATOM 5 C LIG 1 -1.654 -1.918 -0.343 0.00 0.00 +0.070 A ATOM 6 C LIG 1 -2.339 -0.705 -0.378 0.00 0.00 +0.072 A ATOM 7 C LIG 1 -1.777 0.464 0.097 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -0.465 0.414 0.606 0.00 0.00 +0.034 A ATOM 9 C LIG 1 0.202 -0.834 0.657 0.00 0.00 +0.025 A ATOM 10 N LIG 1 -3.602 -0.942 -0.942 0.00 0.00 -0.292 N ATOM 11 C LIG 1 -0.382 -2.013 0.174 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -3.722 -2.319 -1.236 0.00 0.00 +0.330 A ATOM 13 O LIG 1 -4.702 -2.885 -1.694 0.00 0.00 -0.246 OA BRANCH 10 14 ATOM 14 C LIG 1 -4.662 0.026 -1.084 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 -5.580 0.036 0.143 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -6.621 1.169 0.134 0.00 0.00 +0.062 C ATOM 17 C LIG 1 -7.498 1.156 -1.119 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -7.506 1.078 1.382 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 -5.932 2.423 0.163 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -5.556 2.539 1.054 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 1.467 1.963 1.264 0.00 0.00 +0.147 A ATOM 22 C LIG 1 1.788 3.116 1.966 0.00 0.00 +0.099 A ATOM 23 CL LIG 1 0.611 4.168 2.646 0.00 0.00 -0.078 Cl ATOM 24 C LIG 1 3.126 3.397 2.083 0.00 0.00 +0.137 A ATOM 25 N LIG 1 4.099 2.625 1.560 0.00 0.00 -0.221 NA ATOM 26 C LIG 1 3.725 1.524 0.890 0.00 0.00 +0.220 A ATOM 27 N LIG 1 2.434 1.179 0.742 0.00 0.00 -0.198 NA BRANCH 26 28 ATOM 28 N LIG 1 4.709 0.693 0.353 0.00 0.00 -0.299 N ATOM 29 C LIG 1 6.027 1.316 0.209 0.00 0.00 +0.117 C ATOM 30 C LIG 1 7.045 0.315 -0.344 0.00 0.00 +0.076 C ATOM 31 C LIG 1 6.527 -0.215 -1.661 0.00 0.00 +0.257 C ATOM 32 C LIG 1 5.375 -1.088 -1.220 0.00 0.00 +0.076 C ATOM 33 C LIG 1 6.013 -1.889 -0.070 0.00 0.00 +0.011 C ATOM 34 F LIG 1 6.171 0.749 -2.526 0.00 0.00 -0.205 F ATOM 35 F LIG 1 7.477 -0.966 -2.271 0.00 0.00 -0.205 F ATOM 36 C LIG 1 7.108 -0.968 0.505 0.00 0.00 +0.011 C ATOM 37 C LIG 1 4.242 -0.185 -0.725 0.00 0.00 +0.117 C ENDBRANCH 26 28 ENDBRANCH 1 21 TORSDOF 7