REMARK Name = BDB009956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.704 -1.064 0.869 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.452 -1.075 0.273 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.429 -1.677 1.145 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.364 -2.031 2.226 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.081 -2.684 3.308 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.385 -2.979 3.230 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.234 -2.666 2.224 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.786 -1.986 1.152 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.656 -1.633 2.056 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.747 1.558 1.771 0.00 0.00 +0.044 C ATOM 11 C LIG 1 3.401 0.770 0.667 0.00 0.00 -0.036 A ATOM 12 C LIG 1 2.910 -0.489 0.271 0.00 0.00 +0.021 A ATOM 13 C LIG 1 3.595 -1.215 -0.712 0.00 0.00 +0.015 A ATOM 14 C LIG 1 4.734 -0.685 -1.321 0.00 0.00 +0.046 A ATOM 15 C LIG 1 5.218 0.572 -0.953 0.00 0.00 +0.130 A ATOM 16 C LIG 1 4.555 1.289 0.046 0.00 0.00 +0.050 A BRANCH 15 17 ATOM 17 O LIG 1 6.335 0.965 -1.632 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 6.864 2.249 -1.351 0.00 0.00 +0.575 C ATOM 19 F LIG 1 7.268 2.341 -0.066 0.00 0.00 -0.133 F ATOM 20 F LIG 1 7.937 2.458 -2.146 0.00 0.00 -0.133 F ATOM 21 F LIG 1 5.957 3.216 -1.610 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 6 22 ATOM 22 C LIG 1 -1.998 -3.729 4.383 0.00 0.00 +0.375 C ATOM 23 O LIG 1 -3.167 -4.061 4.497 0.00 0.00 -0.242 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.115 -4.034 5.361 0.00 0.00 -0.475 OA ATOM 25 H LIG 1 -1.647 -4.512 6.028 0.00 0.00 +0.296 HD ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 8 26 ATOM 26 N LIG 1 -2.656 -1.633 0.128 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -2.461 -0.719 -0.256 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.089 -1.870 0.328 0.00 0.00 +0.072 C ATOM 29 C LIG 1 -4.435 -3.301 -0.083 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 -4.829 -0.798 -0.450 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -6.016 -1.057 -1.351 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -4.692 -0.673 -1.952 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 33 ATOM 33 C LIG 1 0.167 -0.594 -1.072 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 0.108 0.914 -1.151 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -0.751 1.666 -0.336 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -0.787 3.059 -0.434 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.035 3.735 -1.346 0.00 0.00 +0.055 A ATOM 38 C LIG 1 0.882 2.984 -2.173 0.00 0.00 +0.013 A ATOM 39 C LIG 1 0.917 1.591 -2.077 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -0.019 5.239 -1.462 0.00 0.00 +0.417 C ATOM 41 F LIG 1 1.146 5.786 -1.905 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.291 5.854 -0.277 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.983 5.654 -2.329 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 11