REMARK Name = BDB035567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.364 0.192 -0.249 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.997 -0.169 -0.271 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.975 0.640 0.250 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.347 1.864 0.813 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -2.689 2.262 0.898 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.669 1.430 0.348 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.382 0.216 0.197 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.492 0.906 0.696 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.583 1.977 1.269 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.672 0.081 0.413 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.999 0.345 0.705 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.955 -0.607 0.329 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.540 -1.787 -0.335 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.186 -2.040 -0.627 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.260 -1.078 -0.235 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.774 -1.057 -0.398 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 2.750 -3.295 -1.333 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.778 -4.106 -1.702 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.053 -3.029 -2.472 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.927 -4.057 -0.562 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.424 -0.374 0.609 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 7.139 -0.121 -0.641 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.756 0.720 -1.073 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.597 -0.082 -0.458 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.140 -1.525 -0.253 0.00 0.00 +0.022 C ATOM 26 C LIG 1 10.193 -1.216 -1.337 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.227 -0.142 -1.881 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.105 1.034 0.435 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -5.876 -1.059 -2.516 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -4.339 -1.109 -2.396 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.481 -0.782 -0.866 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -5.879 -0.187 -1.245 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.540 -2.106 0.011 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -5.194 -2.316 1.193 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -6.008 -1.399 1.940 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -4.895 -3.591 1.566 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -4.087 -4.131 0.684 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -3.855 -3.193 -0.292 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -6.439 -3.243 -3.431 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -6.614 -2.293 -2.388 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -2.992 3.534 1.434 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -2.266 3.843 2.079 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.293 4.032 1.752 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -4.248 5.492 2.268 0.00 0.00 +0.022 C ATOM 45 C LIG 1 -5.514 5.749 1.426 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -5.058 4.584 0.523 0.00 0.00 +0.022 C ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 10