REMARK Name = BDB022544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.018 -1.032 -0.153 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.655 0.218 -0.706 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.643 0.437 -1.171 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.614 -0.577 -1.096 0.00 0.00 -0.012 A ATOM 5 C LIG 1 1.244 -1.814 -0.540 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.056 -2.042 -0.079 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -5.333 -3.348 -0.681 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -4.630 -2.078 -0.182 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -4.929 -1.696 1.217 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -6.276 -1.961 1.686 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -3.856 -1.980 2.185 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -3.712 -3.471 2.530 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -2.477 -1.377 1.754 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -2.350 -1.203 0.288 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.106 -2.188 -0.504 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.983 -0.353 -1.583 0.00 0.00 +0.037 A ATOM 17 C LIG 1 3.258 0.063 -2.888 0.00 0.00 +0.221 A ATOM 18 F LIG 1 2.240 0.249 -3.744 0.00 0.00 -0.183 F ATOM 19 N LIG 1 4.500 0.275 -3.386 0.00 0.00 -0.227 NA ATOM 20 C LIG 1 5.533 0.072 -2.544 0.00 0.00 +0.118 A ATOM 21 C LIG 1 5.395 -0.336 -1.223 0.00 0.00 -0.015 A ATOM 22 C LIG 1 4.094 -0.555 -0.750 0.00 0.00 +0.019 A BRANCH 21 23 ATOM 23 C LIG 1 6.603 -0.561 -0.348 0.00 0.00 +0.121 C BRANCH 23 24 ATOM 24 N LIG 1 6.556 0.191 0.915 0.00 0.00 -0.294 NA ATOM 25 C LIG 1 7.635 -0.224 1.839 0.00 0.00 +0.113 C ATOM 26 C LIG 1 8.849 0.718 1.828 0.00 0.00 +0.175 C ATOM 27 O LIG 1 8.522 2.066 2.188 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 7.161 2.413 1.897 0.00 0.00 +0.175 C ATOM 29 C LIG 1 6.608 1.655 0.682 0.00 0.00 +0.113 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 4 16 BRANCH 2 30 ATOM 30 N LIG 1 -1.692 1.172 -0.750 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.564 0.788 -0.383 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -1.641 2.470 -1.183 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -0.663 3.092 -1.576 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.961 3.154 -1.074 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -4.131 2.805 -1.873 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -5.279 3.489 -1.689 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -5.358 4.585 -0.691 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -6.399 5.202 -0.509 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -4.199 4.851 -0.006 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -4.246 5.609 0.665 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -3.026 4.162 -0.189 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -4.012 1.728 -2.905 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -2.958 1.911 -3.734 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.115 1.654 -3.698 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.878 0.503 -2.338 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 7