REMARK Name = BDB036512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.261 -0.189 -0.153 0.00 0.00 +0.075 A ATOM 2 C LIG 1 0.994 -0.261 -0.768 0.00 0.00 +0.187 A ATOM 3 F LIG 1 0.934 -0.557 -2.079 0.00 0.00 -0.200 F ATOM 4 C LIG 1 -0.202 -0.024 -0.072 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -0.128 0.250 1.302 0.00 0.00 +0.109 A ATOM 6 C LIG 1 1.125 0.346 1.880 0.00 0.00 +0.175 A ATOM 7 O LIG 1 0.994 0.684 3.190 0.00 0.00 -0.353 OA ATOM 8 N LIG 1 -0.349 0.830 3.497 0.00 0.00 -0.060 NA ATOM 9 C LIG 1 -1.009 0.500 2.382 0.00 0.00 +0.192 A ATOM 10 C LIG 1 2.333 0.139 1.209 0.00 0.00 +0.076 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 3.406 -0.387 -0.966 0.00 0.00 -0.297 N ATOM 12 H LIG 1 3.197 -1.010 -1.749 0.00 0.00 +0.154 HD BRANCH 11 17 ATOM 13 C LIG 1 6.907 0.146 -0.653 0.00 0.00 +0.064 A ATOM 14 N LIG 1 6.435 1.146 0.102 0.00 0.00 -0.177 NA ATOM 15 N LIG 1 5.101 1.010 0.014 0.00 0.00 -0.264 N ATOM 16 H LIG 1 4.517 1.704 0.463 0.00 0.00 +0.190 HD ATOM 17 C LIG 1 4.699 -0.070 -0.726 0.00 0.00 +0.119 A ATOM 18 C LIG 1 5.859 -0.627 -1.208 0.00 0.00 +0.068 A BRANCH 13 20 ATOM 19 C LIG 1 8.918 0.745 -2.016 0.00 0.00 +0.010 C ATOM 20 C LIG 1 8.376 -0.040 -0.831 0.00 0.00 +0.054 C ENDBRANCH 13 20 ENDBRANCH 11 17 ENDBRANCH 1 11 BRANCH 4 21 ATOM 21 O LIG 1 -1.412 -0.097 -0.722 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -1.665 1.117 -1.431 0.00 0.00 +0.277 C ENDBRANCH 4 21 BRANCH 9 23 ATOM 23 N LIG 1 -2.400 0.520 2.367 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -2.779 0.937 3.218 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -3.228 -0.950 2.148 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.251 -1.965 1.812 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -4.081 -1.097 3.312 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.294 -0.622 0.772 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -5.016 0.579 0.727 0.00 0.00 +0.150 A ATOM 30 C LIG 1 -5.804 0.890 -0.386 0.00 0.00 +0.048 A ATOM 31 C LIG 1 -5.927 -0.024 -1.428 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -5.261 -1.247 -1.360 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -4.434 -1.548 -0.269 0.00 0.00 +0.150 A BRANCH 29 34 ATOM 34 O LIG 1 -4.938 1.496 1.744 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -6.150 1.518 2.503 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -3.866 -2.787 -0.165 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -3.110 -3.174 -1.311 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 9