REMARK Name = BDB052132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.882 1.053 1.033 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.115 0.784 2.143 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.814 1.779 2.673 0.00 0.00 +0.132 C ATOM 4 C LIG 1 1.124 1.271 4.084 0.00 0.00 +0.031 C ATOM 5 C LIG 1 0.998 -0.245 3.955 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.150 -0.413 2.969 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.908 2.179 0.523 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.053 1.815 1.803 0.00 0.00 +0.100 A ATOM 9 S LIG 1 2.922 3.281 1.605 0.00 0.00 -0.070 S ATOM 10 C LIG 1 4.052 2.479 0.581 0.00 0.00 +0.040 A ATOM 11 C LIG 1 3.696 1.133 0.464 0.00 0.00 +0.086 A ATOM 12 C LIG 1 4.496 0.277 -0.341 0.00 0.00 +0.011 A ATOM 13 C LIG 1 5.618 0.823 -0.997 0.00 0.00 +0.011 A ATOM 14 C LIG 1 5.950 2.167 -0.861 0.00 0.00 +0.002 A ATOM 15 C LIG 1 5.174 3.016 -0.070 0.00 0.00 +0.017 A ATOM 16 N LIG 1 2.551 0.776 1.166 0.00 0.00 -0.242 NA BRANCH 12 17 ATOM 17 C LIG 1 4.129 -1.135 -0.484 0.00 0.00 +0.019 A ATOM 18 C LIG 1 4.093 -2.004 0.616 0.00 0.00 +0.131 A ATOM 19 F LIG 1 4.429 -1.566 1.840 0.00 0.00 -0.205 F ATOM 20 C LIG 1 3.738 -3.346 0.476 0.00 0.00 +0.039 A ATOM 21 C LIG 1 3.413 -3.850 -0.781 0.00 0.00 +0.003 A ATOM 22 C LIG 1 3.447 -3.010 -1.892 0.00 0.00 +0.001 A ATOM 23 C LIG 1 3.803 -1.665 -1.745 0.00 0.00 +0.011 A ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.661 -0.122 0.397 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -0.728 -0.995 -0.480 0.00 0.00 +0.018 C ATOM 26 C LIG 1 -1.420 -2.331 -0.823 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -0.689 -3.065 -1.939 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -0.664 -2.258 -3.237 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.835 -0.754 -3.026 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -0.177 -0.281 -1.736 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -4.000 0.636 0.225 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -2.768 0.446 -0.371 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.495 1.149 -1.048 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -4.290 0.179 1.330 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -4.971 1.514 -0.600 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -4.807 2.958 -0.126 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -7.364 1.758 -1.091 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -6.332 0.967 -0.447 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -6.528 0.861 0.551 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 7