REMARK Name = BDB025887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.692 -1.547 0.134 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.280 -0.194 0.078 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.079 0.135 0.033 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.070 -0.865 0.045 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.635 -2.199 0.102 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.531 -3.199 0.131 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.284 -2.544 0.147 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.533 -3.707 -2.034 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.105 -2.817 -0.857 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.592 -3.340 0.460 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.060 -3.368 0.506 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.034 -2.512 1.576 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.385 -3.083 2.959 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.482 -2.380 1.503 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.086 -1.817 0.193 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.553 -2.688 -0.907 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.498 -0.517 0.001 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.051 0.536 0.702 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.359 0.880 0.679 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 6.187 0.148 -0.084 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.753 -0.897 -0.803 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.436 -1.203 -0.744 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.529 0.468 -0.103 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.909 1.762 0.469 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.424 1.967 0.314 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.872 1.954 -1.051 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.045 1.158 -1.915 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.359 -0.023 -1.208 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.327 0.750 0.075 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.235 0.291 0.072 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.250 2.122 0.024 0.00 0.00 +0.248 C ATOM 32 O LIG 1 -0.227 2.789 -0.077 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.560 2.836 0.070 0.00 0.00 +0.041 A ATOM 34 C LIG 1 -2.661 4.086 -0.558 0.00 0.00 +0.025 A ATOM 35 C LIG 1 -3.869 4.804 -0.541 0.00 0.00 +0.059 A ATOM 36 C LIG 1 -4.981 4.248 0.110 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -4.868 3.015 0.746 0.00 0.00 +0.118 A ATOM 38 C LIG 1 -3.671 2.308 0.738 0.00 0.00 +0.058 A BRANCH 35 39 ATOM 39 C LIG 1 -3.978 6.133 -1.248 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -4.924 6.947 -0.700 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -4.324 5.990 -2.557 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.820 6.847 -1.238 0.00 0.00 -0.166 F ENDBRANCH 35 39 BRANCH 37 43 ATOM 43 O LIG 1 -5.924 2.456 1.402 0.00 0.00 -0.507 OA ATOM 44 H LIG 1 -6.681 3.066 1.370 0.00 0.00 +0.292 HD ENDBRANCH 37 43 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7