REMARK Name = BDB036538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.834 1.237 0.064 0.00 0.00 +0.192 A ATOM 2 C LIG 1 0.470 1.094 0.606 0.00 0.00 +0.109 A ATOM 3 C LIG 1 0.923 -0.092 0.062 0.00 0.00 +0.175 A ATOM 4 C LIG 1 2.175 -0.649 0.302 0.00 0.00 +0.076 A ATOM 5 C LIG 1 3.021 0.053 1.169 0.00 0.00 +0.075 A ATOM 6 C LIG 1 2.568 1.264 1.745 0.00 0.00 +0.187 A ATOM 7 F LIG 1 3.414 1.883 2.588 0.00 0.00 -0.200 F ATOM 8 O LIG 1 -0.044 -0.622 -0.731 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.300 1.819 1.483 0.00 0.00 +0.171 A ATOM 10 N LIG 1 -1.149 0.209 -0.729 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.669 2.309 0.340 0.00 0.00 -0.196 N ATOM 12 H LIG 1 -1.391 2.957 1.075 0.00 0.00 +0.175 HD BRANCH 11 13 ATOM 13 S LIG 1 -3.295 2.366 -0.038 0.00 0.00 +0.081 S ATOM 14 O LIG 1 -3.829 3.513 0.674 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -3.400 2.295 -1.480 0.00 0.00 -0.150 OA BRANCH 13 17 ATOM 16 C LIG 1 -3.703 0.668 2.077 0.00 0.00 +0.150 A ATOM 17 C LIG 1 -3.985 0.927 0.727 0.00 0.00 +0.191 A ATOM 18 C LIG 1 -4.826 0.056 0.031 0.00 0.00 +0.151 A ATOM 19 C LIG 1 -5.362 -1.069 0.670 0.00 0.00 +0.048 A ATOM 20 C LIG 1 -5.036 -1.347 1.996 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -4.202 -0.482 2.699 0.00 0.00 +0.048 A BRANCH 16 23 ATOM 22 C LIG 1 -3.636 2.228 3.777 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -2.885 1.500 2.801 0.00 0.00 -0.493 OA ENDBRANCH 16 23 BRANCH 18 24 ATOM 24 O LIG 1 -5.238 0.304 -1.251 0.00 0.00 -0.487 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.557 -0.468 -2.269 0.00 0.00 +0.174 C ATOM 26 C LIG 1 -5.209 -1.816 -2.674 0.00 0.00 +0.045 C ATOM 27 C LIG 1 -4.814 -1.498 -4.127 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -4.824 -0.011 -3.727 0.00 0.00 +0.045 C ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 5 29 ATOM 29 N LIG 1 4.337 -0.381 1.478 0.00 0.00 -0.297 N ATOM 30 H LIG 1 4.695 0.092 2.309 0.00 0.00 +0.154 HD BRANCH 29 31 ATOM 31 C LIG 1 5.154 -1.176 0.746 0.00 0.00 +0.119 A ATOM 32 N LIG 1 6.307 -1.678 1.300 0.00 0.00 -0.264 N ATOM 33 H LIG 1 6.644 -1.550 2.245 0.00 0.00 +0.190 HD ATOM 34 N LIG 1 7.031 -2.443 0.467 0.00 0.00 -0.177 NA ATOM 35 C LIG 1 6.331 -2.401 -0.666 0.00 0.00 +0.068 A ATOM 36 C LIG 1 5.157 -1.634 -0.554 0.00 0.00 +0.068 A BRANCH 35 37 ATOM 37 C LIG 1 6.768 -3.130 -1.964 0.00 0.00 +0.040 C ATOM 38 C LIG 1 8.208 -3.066 -2.402 0.00 0.00 +0.010 C ATOM 39 C LIG 1 7.162 -2.308 -3.165 0.00 0.00 +0.010 C ENDBRANCH 35 37 ENDBRANCH 29 31 ENDBRANCH 5 29 BRANCH 9 40 ATOM 40 O LIG 1 0.786 2.977 2.001 0.00 0.00 -0.491 OA ATOM 41 C LIG 1 1.670 3.814 2.736 0.00 0.00 +0.277 C ENDBRANCH 9 40 TORSDOF 10