REMARK Name = BDB037407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.626 -1.187 -0.960 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.331 -0.415 -0.018 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.763 0.591 0.741 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -2.849 1.281 1.311 0.00 0.00 +0.168 A ATOM 5 N LIG 1 -4.021 0.748 0.951 0.00 0.00 -0.154 NA ATOM 6 C LIG 1 -0.298 0.833 0.800 0.00 0.00 +0.084 C ATOM 7 C LIG 1 0.442 -0.419 0.281 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.689 -0.407 0.307 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -0.225 -1.007 -0.989 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.474 -1.344 -1.952 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.039 2.126 0.035 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.332 2.292 -1.332 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.052 3.498 -1.981 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.525 4.543 -1.273 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.795 5.695 -1.901 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.829 4.408 0.073 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.550 3.205 0.724 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.668 -1.431 0.197 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -6.028 -1.088 0.202 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -7.002 -2.085 0.115 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.625 -3.425 0.045 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.275 -3.773 0.078 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.297 -2.780 0.164 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 1.864 -0.197 0.017 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.196 -0.472 -0.903 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.749 0.075 1.031 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.402 0.166 2.203 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.177 0.236 0.649 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.158 -0.024 1.615 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.522 0.118 1.310 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.887 0.547 0.025 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.912 0.822 -0.936 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.559 0.671 -0.626 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.567 -0.151 2.365 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.702 0.885 3.236 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.284 -1.246 3.122 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.809 -0.369 1.848 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.915 -3.206 -2.422 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.243 -1.738 -2.176 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.822 2.447 2.147 0.00 0.00 +0.121 C ATOM 41 N LIG 1 -2.762 3.383 2.834 0.00 0.00 -0.189 NA ENDBRANCH 4 40 TORSDOF 7