REMARK Name = BDB050205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.325 1.105 -2.311 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.045 0.739 -3.638 0.00 0.00 +0.220 C ATOM 3 O LIG 1 1.691 1.090 -4.627 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.188 -0.120 -3.869 0.00 0.00 +0.101 C ATOM 5 C LIG 1 -0.441 -1.104 -2.734 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -1.540 -2.114 -3.070 0.00 0.00 +0.075 C ATOM 7 S LIG 1 -3.163 -1.838 -2.328 0.00 0.00 -0.139 S ATOM 8 C LIG 1 -2.705 -1.499 -0.547 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -3.277 -2.583 0.364 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -4.330 -2.038 1.113 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -5.064 -2.751 2.041 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -4.729 -4.087 2.235 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.682 -4.666 1.502 0.00 0.00 +0.016 A ATOM 14 N LIG 1 -4.525 -0.707 0.797 0.00 0.00 -0.284 N ATOM 15 H LIG 1 -5.225 -0.099 1.195 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -2.953 -3.918 0.563 0.00 0.00 +0.025 A ATOM 17 BR LIG 1 -1.570 -4.813 -0.361 0.00 0.00 -0.050 Br ATOM 18 C LIG 1 -1.196 -1.150 -0.306 0.00 0.00 +0.053 C ATOM 19 C LIG 1 -3.626 -0.277 -0.164 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -3.590 0.859 -0.614 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 -0.626 -0.270 -1.458 0.00 0.00 +0.021 C ATOM 22 C LIG 1 0.745 0.362 -1.177 0.00 0.00 +0.118 C ENDROOT BRANCH 18 23 ATOM 23 C LIG 1 -0.912 -0.636 1.109 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -1.168 0.689 1.500 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -0.895 1.119 2.802 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -0.366 0.228 3.729 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 0.009 0.812 5.486 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -0.108 -1.090 3.368 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -0.380 -1.518 2.066 0.00 0.00 +0.005 A ENDBRANCH 18 23 BRANCH 1 32 ATOM 30 C LIG 1 3.985 3.034 -0.436 0.00 0.00 +0.122 A ATOM 31 C LIG 1 3.014 2.076 -0.755 0.00 0.00 +0.069 A ATOM 32 C LIG 1 2.359 2.075 -2.004 0.00 0.00 +0.040 A ATOM 33 C LIG 1 2.714 3.077 -2.919 0.00 0.00 +0.024 A ATOM 34 C LIG 1 3.690 4.029 -2.612 0.00 0.00 +0.005 A ATOM 35 C LIG 1 4.323 4.005 -1.375 0.00 0.00 +0.046 A BRANCH 30 36 ATOM 36 O LIG 1 4.672 3.121 0.745 0.00 0.00 -0.492 OA BRANCH 36 38 ATOM 37 C LIG 1 5.115 2.569 3.021 0.00 0.00 +0.048 C ATOM 38 C LIG 1 4.291 2.230 1.791 0.00 0.00 +0.225 C ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 1 32 TORSDOF 4