REMARK Name = BDB062773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.634 -0.100 0.879 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -2.000 0.189 0.755 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.470 1.325 0.063 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.918 1.589 -0.065 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -4.796 0.675 0.534 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -5.370 1.194 1.208 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -5.743 -0.074 -0.331 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -6.877 0.806 -0.912 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -7.635 0.063 -1.772 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -7.718 1.222 0.075 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -6.375 2.030 -1.678 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -5.686 2.979 -0.854 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -4.334 2.680 -0.734 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -3.364 3.644 -1.348 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -2.010 3.370 -1.200 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -1.052 4.295 -1.788 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -3.798 4.614 -1.970 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -1.545 2.216 -0.502 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -0.178 1.947 -0.357 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.263 0.812 0.330 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -6.172 -1.284 0.477 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -7.001 -1.158 1.736 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -7.578 -1.837 0.525 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 -0.233 -1.226 1.622 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -1.006 -1.839 1.863 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 3.080 -2.353 0.648 0.00 0.00 +0.220 A ATOM 27 N LIG 1 1.917 -1.683 0.651 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 0.985 -1.955 1.590 0.00 0.00 +0.147 A ATOM 29 C LIG 1 1.218 -2.915 2.563 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 0.077 -3.326 3.782 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 2.434 -3.547 2.506 0.00 0.00 +0.137 A ATOM 32 N LIG 1 3.370 -3.281 1.574 0.00 0.00 -0.221 NA BRANCH 26 35 ATOM 33 C LIG 1 4.971 0.032 -1.133 0.00 0.00 +0.090 C ATOM 34 C LIG 1 3.813 -0.980 -1.269 0.00 0.00 +0.130 C ATOM 35 N LIG 1 4.014 -2.088 -0.330 0.00 0.00 -0.298 N ATOM 36 C LIG 1 5.349 -2.654 -0.167 0.00 0.00 +0.111 C ATOM 37 C LIG 1 6.284 -2.181 -1.289 0.00 0.00 +0.005 C ATOM 38 C LIG 1 7.685 -2.764 -1.119 0.00 0.00 +0.009 C ATOM 39 C LIG 1 6.336 -0.643 -1.365 0.00 0.00 +0.028 C BRANCH 33 42 ATOM 40 C LIG 1 4.013 2.124 1.884 0.00 0.00 +0.109 C ATOM 41 C LIG 1 4.104 1.734 0.433 0.00 0.00 +0.210 C ATOM 42 N LIG 1 4.942 0.668 0.189 0.00 0.00 -0.311 N ATOM 43 H LIG 1 5.122 0.053 0.973 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 3.472 2.320 -0.441 0.00 0.00 -0.276 OA ENDBRANCH 33 42 ENDBRANCH 26 35 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 5