REMARK Name = BDB033158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.241 1.112 1.000 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.092 1.863 1.512 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -1.130 1.697 0.597 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.712 1.458 -0.859 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.856 1.638 -1.879 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.365 0.455 -2.546 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -0.744 -0.017 -1.330 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.584 2.204 -1.179 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.715 1.682 -0.278 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.187 -0.343 -3.373 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.320 -1.012 -2.914 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.048 -1.701 -3.868 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -3.691 -1.794 -5.163 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -2.574 -1.137 -5.495 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -1.807 -0.415 -4.667 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -3.713 -0.908 -1.604 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.180 -2.054 -1.001 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.483 -2.076 -0.488 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.985 -3.225 0.125 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.150 -4.325 0.272 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.614 -5.427 0.873 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -3.837 -4.303 -0.195 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -3.346 -3.163 -0.834 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.386 -0.936 -0.702 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.220 0.218 0.059 0.00 0.00 -0.287 N ATOM 26 C LIG 1 -7.039 1.394 -0.289 0.00 0.00 +0.099 C ATOM 27 C LIG 1 -6.456 2.125 -1.504 0.00 0.00 +0.030 C ATOM 28 C LIG 1 -7.215 2.343 0.910 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -6.006 2.746 1.561 0.00 0.00 -0.376 OA ATOM 30 C LIG 1 -4.912 1.838 1.419 0.00 0.00 +0.182 C ATOM 31 C LIG 1 -5.303 0.363 1.209 0.00 0.00 +0.099 C ATOM 32 C LIG 1 -5.904 -0.243 2.481 0.00 0.00 +0.030 C ATOM 33 O LIG 1 -7.241 -1.070 -1.573 0.00 0.00 -0.270 OA ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.323 1.046 2.010 0.00 0.00 +0.116 C BRANCH 34 38 ATOM 35 C LIG 1 6.349 -0.451 1.373 0.00 0.00 +0.102 C ATOM 36 C LIG 1 5.425 -0.028 0.221 0.00 0.00 +0.180 C ATOM 37 O LIG 1 4.364 0.805 0.688 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 3.506 0.124 1.619 0.00 0.00 +0.132 C ATOM 39 C LIG 1 4.330 -0.247 2.860 0.00 0.00 +0.034 C ATOM 40 C LIG 1 5.525 -1.117 2.477 0.00 0.00 +0.025 C BRANCH 35 41 ATOM 41 N LIG 1 7.371 -1.386 0.867 0.00 0.00 -0.189 NA ATOM 42 H LIG 1 7.054 -2.322 0.605 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 8.881 -1.436 1.592 0.00 0.00 +0.032 S ATOM 44 O LIG 1 8.779 -0.849 2.909 0.00 0.00 -0.158 OA ATOM 45 O LIG 1 9.329 -2.802 1.421 0.00 0.00 -0.158 OA BRANCH 43 47 ATOM 46 C LIG 1 9.475 1.084 0.616 0.00 0.00 +0.033 C ATOM 47 C LIG 1 9.894 -0.379 0.533 0.00 0.00 +0.142 C ATOM 48 C LIG 1 9.896 -0.869 -0.911 0.00 0.00 +0.033 C ENDBRANCH 43 47 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 9