REMARK Name = BDB036323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.010 0.954 -1.943 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.333 0.011 -2.911 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -1.664 -0.252 -3.552 0.00 0.00 +0.036 C ATOM 4 C LIG 1 -1.431 -1.632 -4.181 0.00 0.00 +0.009 C ATOM 5 C LIG 1 0.064 -1.718 -4.511 0.00 0.00 +0.036 C ATOM 6 C LIG 1 0.645 -0.832 -3.453 0.00 0.00 -0.044 A ATOM 7 C LIG 1 1.961 -0.779 -3.025 0.00 0.00 +0.008 A ATOM 8 C LIG 1 2.314 0.137 -2.022 0.00 0.00 -0.039 A ATOM 9 C LIG 1 1.329 1.019 -1.522 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.057 1.835 -1.300 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -1.802 -0.289 1.815 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -2.897 0.332 2.503 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -4.064 0.046 1.857 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -4.423 0.658 0.678 0.00 0.00 +0.167 A ATOM 15 C LIG 1 -5.630 0.294 0.075 0.00 0.00 +0.038 A ATOM 16 C LIG 1 -6.434 -0.678 0.675 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -5.991 -1.221 1.876 0.00 0.00 +0.118 A ATOM 18 C LIG 1 -7.752 -1.071 0.088 0.00 0.00 +0.045 C ATOM 19 S LIG 1 -3.396 1.881 -0.035 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -3.955 2.181 -1.341 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -3.184 2.944 0.923 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -1.899 1.093 -0.308 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -4.826 -0.886 2.474 0.00 0.00 -0.219 NA ATOM 24 C LIG 1 -1.113 0.764 0.936 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -1.427 -1.880 3.765 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -0.816 -0.803 2.879 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 3.741 0.147 -1.464 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 3.736 0.130 0.084 0.00 0.00 -0.034 A ATOM 29 C LIG 1 3.421 -1.071 0.792 0.00 0.00 -0.017 A ATOM 30 C LIG 1 3.145 -2.372 0.089 0.00 0.00 +0.046 C ATOM 31 C LIG 1 3.337 -0.998 2.202 0.00 0.00 +0.116 A ATOM 32 N LIG 1 3.029 -1.970 3.121 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 3.065 -1.429 4.330 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 3.389 -0.134 4.180 0.00 0.00 -0.247 N ATOM 35 C LIG 1 3.506 0.713 5.337 0.00 0.00 +0.175 C ATOM 36 C LIG 1 3.572 0.199 2.865 0.00 0.00 +0.089 A ATOM 37 C LIG 1 3.905 1.379 2.207 0.00 0.00 +0.030 A ATOM 38 C LIG 1 3.975 1.319 0.810 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 4.553 1.296 -2.094 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 4.851 1.040 -3.545 0.00 0.00 +0.306 C ATOM 41 O LIG 1 5.054 -0.038 -4.078 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 4.942 2.182 -4.255 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 5.146 1.883 -5.166 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 8 27 TORSDOF 8