REMARK Name = BDB033151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.886 -1.489 -0.413 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.230 -1.030 -1.619 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.885 -1.291 -0.899 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.349 -0.064 -0.141 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.122 -0.282 0.205 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.963 -0.375 -1.002 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.261 -0.973 -2.152 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.195 -1.985 -1.738 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.728 -2.283 -0.062 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.859 -2.328 0.758 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.179 -2.075 -0.429 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.716 -2.396 -1.629 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.907 -3.013 -1.621 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.619 -3.342 -0.538 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.070 -2.982 0.638 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.403 -2.082 2.024 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.815 0.357 2.177 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.040 -0.799 2.366 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -2.834 -0.708 3.078 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -2.385 0.519 3.564 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.166 1.651 3.376 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -2.753 2.825 3.870 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.383 1.579 2.712 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.419 0.863 0.331 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -6.173 0.313 1.605 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -7.029 -0.205 2.321 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -5.610 3.146 -0.277 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -5.410 1.635 -0.443 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -5.380 1.292 -1.935 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.808 0.977 -0.099 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -8.788 -0.168 -0.010 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -8.325 0.303 -1.347 0.00 0.00 +0.024 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.239 -1.063 -0.730 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.166 -0.369 0.300 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.291 -1.246 0.507 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 6.403 -0.581 1.100 0.00 0.00 +0.180 C ATOM 37 C LIG 1 7.033 0.411 0.106 0.00 0.00 +0.102 C ATOM 38 C LIG 1 5.971 1.014 -0.824 0.00 0.00 +0.025 C ATOM 39 C LIG 1 4.602 1.039 -0.149 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.720 1.480 0.872 0.00 0.00 -0.189 NA ATOM 41 H LIG 1 7.116 2.249 1.174 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 9.172 2.104 0.253 0.00 0.00 +0.037 S ATOM 43 O LIG 1 8.966 2.260 -1.172 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 9.419 3.272 1.074 0.00 0.00 -0.158 OA BRANCH 42 45 ATOM 45 C LIG 1 10.418 0.901 0.586 0.00 0.00 +0.199 C ATOM 46 C LIG 1 10.648 -0.161 -0.480 0.00 0.00 +0.190 C ATOM 47 O LIG 1 12.082 0.079 -0.435 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 11.833 1.347 0.236 0.00 0.00 +0.190 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11