REMARK Name = BDB003451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.430 -0.323 0.262 0.00 0.00 -0.323 N ATOM 2 C LIG 1 1.375 0.647 -0.033 0.00 0.00 +0.069 A ATOM 3 C LIG 1 2.375 -0.038 -0.709 0.00 0.00 +0.090 A ATOM 4 C LIG 1 3.508 0.647 -1.175 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.627 2.031 -0.954 0.00 0.00 -0.033 A ATOM 6 C LIG 1 2.603 2.697 -0.264 0.00 0.00 +0.006 A ATOM 7 N LIG 1 2.075 -1.364 -0.810 0.00 0.00 -0.230 NA ATOM 8 C LIG 1 1.468 2.024 0.209 0.00 0.00 +0.028 A ATOM 9 C LIG 1 0.907 -1.539 -0.220 0.00 0.00 +0.132 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 4.829 2.815 -1.440 0.00 0.00 +0.109 C ATOM 11 C LIG 1 5.099 2.861 -2.942 0.00 0.00 +0.214 C ATOM 12 C LIG 1 3.902 2.742 -3.867 0.00 0.00 +0.056 C ATOM 13 O LIG 1 6.021 1.785 -3.185 0.00 0.00 -0.390 OA ATOM 14 N LIG 1 6.784 1.609 -2.004 0.00 0.00 -0.093 NA ATOM 15 C LIG 1 6.126 2.183 -1.048 0.00 0.00 +0.066 C ATOM 16 C LIG 1 6.605 2.194 0.366 0.00 0.00 +0.065 C ENDBRANCH 5 10 BRANCH 9 17 ATOM 17 C LIG 1 0.218 -2.888 -0.086 0.00 0.00 +0.154 C ATOM 18 N LIG 1 -0.577 -3.166 -1.286 0.00 0.00 -0.227 N ATOM 19 C LIG 1 0.054 -3.718 -2.416 0.00 0.00 +0.408 C ATOM 20 O LIG 1 -0.499 -3.858 -3.506 0.00 0.00 -0.226 OA ATOM 21 O LIG 1 1.316 -4.209 -2.274 0.00 0.00 -0.450 OA ATOM 22 C LIG 1 2.037 -4.292 -1.040 0.00 0.00 +0.236 C ATOM 23 C LIG 1 1.186 -4.028 0.175 0.00 0.00 +0.072 C BRANCH 18 24 ATOM 24 C LIG 1 -1.914 -2.758 -1.349 0.00 0.00 +0.039 C ATOM 25 C LIG 1 -2.811 -3.069 -0.238 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -4.144 -2.953 -0.352 0.00 0.00 +0.014 C ATOM 27 C LIG 1 -4.785 -2.490 -1.629 0.00 0.00 +0.227 C ATOM 28 F LIG 1 -5.927 -1.797 -1.364 0.00 0.00 -0.238 F ATOM 29 C LIG 1 -3.841 -1.635 -2.495 0.00 0.00 +0.228 C ATOM 30 F LIG 1 -3.898 -0.336 -2.075 0.00 0.00 -0.238 F ATOM 31 C LIG 1 -2.410 -2.085 -2.408 0.00 0.00 +0.036 C ENDBRANCH 18 24 ENDBRANCH 9 17 BRANCH 1 35 ATOM 32 C LIG 1 -2.903 1.410 2.455 0.00 0.00 +0.118 C ATOM 33 C LIG 1 -3.102 0.989 0.995 0.00 0.00 +0.033 C ATOM 34 C LIG 1 -1.775 0.870 0.249 0.00 0.00 +0.027 C ATOM 35 C LIG 1 -0.827 -0.098 0.972 0.00 0.00 +0.089 C ATOM 36 C LIG 1 -0.614 0.306 2.439 0.00 0.00 +0.027 C ATOM 37 C LIG 1 -1.946 0.450 3.172 0.00 0.00 +0.033 C BRANCH 32 38 ATOM 38 O LIG 1 -4.187 1.384 3.079 0.00 0.00 -0.377 OA BRANCH 38 40 ATOM 39 C LIG 1 -5.689 2.115 4.781 0.00 0.00 +0.034 C ATOM 40 C LIG 1 -4.279 2.214 4.234 0.00 0.00 +0.157 C ENDBRANCH 38 40 ENDBRANCH 32 38 ENDBRANCH 1 35 TORSDOF 6