REMARK Name = BDB029082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.297 -2.120 -4.790 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -2.897 -1.351 -3.553 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -3.865 -1.144 -2.564 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -5.221 -1.634 -2.727 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -3.589 -0.401 -1.403 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -4.430 -0.126 -0.552 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -2.210 0.041 -1.309 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -1.450 0.751 -0.334 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -0.170 0.873 -0.851 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -0.120 0.209 -2.055 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -1.367 -0.265 -2.350 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -1.665 -0.935 -3.480 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -1.837 1.287 0.964 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -1.028 1.141 2.097 0.00 0.00 +0.170 A ATOM 15 F LIG 1 0.153 0.515 2.013 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -1.439 1.630 3.336 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -0.633 1.488 4.398 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -2.679 2.248 3.478 0.00 0.00 +0.167 A ATOM 19 C LIG 1 -3.515 2.380 2.361 0.00 0.00 +0.081 A ATOM 20 C LIG 1 -3.066 1.942 1.105 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 -4.874 2.958 2.515 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -5.171 3.609 3.512 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -5.800 2.678 1.548 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -5.700 1.874 0.936 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -6.753 2.951 1.753 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -3.033 2.698 4.726 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -3.887 3.184 4.656 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 8 13 BRANCH 10 28 ATOM 28 C LIG 1 1.064 0.042 -2.893 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 1.396 -1.422 -3.156 0.00 0.00 +0.237 C ATOM 30 N LIG 1 1.588 -2.312 -2.132 0.00 0.00 -0.283 N ATOM 31 H LIG 1 1.411 -3.268 -2.429 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 1.469 -1.854 -4.311 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 1.865 -2.124 -0.760 0.00 0.00 +0.060 A ATOM 34 C LIG 1 1.458 -3.096 0.155 0.00 0.00 +0.116 A ATOM 35 CL LIG 1 0.612 -4.515 -0.341 0.00 0.00 -0.077 Cl ATOM 36 C LIG 1 1.735 -2.869 1.492 0.00 0.00 +0.235 A ATOM 37 F LIG 1 1.318 -3.754 2.413 0.00 0.00 -0.182 F ATOM 38 N LIG 1 2.401 -1.789 1.958 0.00 0.00 -0.203 NA ATOM 39 C LIG 1 2.862 -0.885 1.075 0.00 0.00 +0.127 A ATOM 40 C LIG 1 2.609 -1.039 -0.290 0.00 0.00 +0.068 A BRANCH 39 41 ATOM 41 N LIG 1 3.561 0.249 1.532 0.00 0.00 -0.308 N ATOM 42 C LIG 1 4.909 0.454 0.923 0.00 0.00 +0.097 C ATOM 43 C LIG 1 4.875 1.674 0.000 0.00 0.00 +0.030 C ATOM 44 C LIG 1 6.000 0.678 2.002 0.00 0.00 +0.182 C ATOM 45 O LIG 1 5.975 -0.329 3.016 0.00 0.00 -0.376 OA ATOM 46 C LIG 1 4.682 -0.465 3.642 0.00 0.00 +0.179 C ATOM 47 C LIG 1 3.564 0.384 3.008 0.00 0.00 +0.135 C ENDBRANCH 39 41 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 7