REMARK Name = BDB053899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.055 1.726 -0.950 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -3.061 0.777 -1.183 0.00 0.00 +0.224 C ATOM 3 O LIG 1 -3.562 0.653 -2.305 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -3.610 -0.019 0.013 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -4.347 -1.305 -0.410 0.00 0.00 +0.109 C ATOM 6 C LIG 1 -4.415 -2.354 0.690 0.00 0.00 -0.007 A ATOM 7 C LIG 1 -4.052 -3.595 0.159 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -4.046 -4.753 0.922 0.00 0.00 +0.047 A ATOM 9 C LIG 1 -4.398 -4.648 2.262 0.00 0.00 +0.159 A ATOM 10 C LIG 1 -4.749 -3.414 2.810 0.00 0.00 +0.159 A ATOM 11 F LIG 1 -5.083 -3.328 4.106 0.00 0.00 -0.202 F ATOM 12 F LIG 1 -4.396 -5.748 3.028 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -3.717 -3.438 -1.275 0.00 0.00 +0.196 C ATOM 14 C LIG 1 -4.762 -2.256 2.031 0.00 0.00 +0.048 A ATOM 15 O LIG 1 -3.532 -2.018 -1.392 0.00 0.00 -0.363 OA ATOM 16 C LIG 1 -5.745 -1.038 -1.011 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -6.300 0.343 -0.662 0.00 0.00 +0.084 C ATOM 18 N LIG 1 -5.953 0.745 0.697 0.00 0.00 -0.315 NA ATOM 19 H LIG 1 -6.316 0.058 1.356 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 -4.504 0.920 0.849 0.00 0.00 +0.096 C ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 -1.667 2.582 -2.059 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -1.549 4.081 -1.924 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -2.666 3.495 -2.727 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 -1.280 1.869 0.293 0.00 0.00 +0.144 C BRANCH 24 28 ATOM 25 C LIG 1 2.276 0.501 -0.336 0.00 0.00 -0.028 A ATOM 26 C LIG 1 0.879 0.539 -0.143 0.00 0.00 +0.049 A ATOM 27 CL LIG 1 -0.030 -0.938 -0.190 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 0.221 1.761 0.102 0.00 0.00 -0.011 A ATOM 29 C LIG 1 0.988 2.940 0.166 0.00 0.00 +0.010 A ATOM 30 C LIG 1 2.375 2.920 -0.011 0.00 0.00 -0.047 A ATOM 31 C LIG 1 3.007 1.699 -0.265 0.00 0.00 +0.008 A BRANCH 25 32 ATOM 32 C LIG 1 3.038 -0.782 -0.593 0.00 0.00 +0.038 C BRANCH 32 33 ATOM 33 C LIG 1 3.423 -1.489 0.711 0.00 0.00 +0.020 C BRANCH 33 34 ATOM 34 C LIG 1 4.140 -2.814 0.422 0.00 0.00 +0.084 C BRANCH 34 35 ATOM 35 N LIG 1 4.681 -3.481 1.621 0.00 0.00 -0.303 NA BRANCH 35 37 ATOM 36 C LIG 1 6.277 -5.279 2.364 0.00 0.00 +0.020 C ATOM 37 C LIG 1 5.499 -4.639 1.218 0.00 0.00 +0.081 C ENDBRANCH 35 37 BRANCH 35 38 ATOM 38 C LIG 1 3.667 -3.797 2.641 0.00 0.00 +0.081 C ATOM 39 C LIG 1 2.559 -4.759 2.222 0.00 0.00 +0.020 C ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 25 32 BRANCH 30 40 ATOM 40 C LIG 1 3.171 4.200 0.030 0.00 0.00 +0.037 C BRANCH 40 41 ATOM 41 C LIG 1 3.261 4.850 -1.351 0.00 0.00 +0.033 C BRANCH 41 42 ATOM 42 C LIG 1 4.052 6.154 -1.297 0.00 0.00 +0.160 C BRANCH 42 43 ATOM 43 O LIG 1 4.259 6.694 -2.601 0.00 0.00 -0.383 OA ATOM 44 C LIG 1 3.125 7.376 -3.118 0.00 0.00 +0.193 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 14