REMARK Name = BDB033249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.106 -1.468 0.526 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.068 -2.482 0.543 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.039 -1.335 0.655 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.094 -1.632 1.647 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.252 -0.656 1.430 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.827 -0.722 0.075 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.903 -1.281 -0.924 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.521 -0.787 -0.685 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.239 -0.551 1.237 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.382 -2.246 0.133 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.399 -1.802 1.013 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.634 -1.703 2.342 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.840 -2.097 2.779 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.835 -2.579 2.026 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.571 -2.652 0.706 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.230 -2.386 -1.221 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.947 -0.185 -2.074 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.017 -1.233 -1.948 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.831 -1.196 -2.693 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.549 -0.106 -3.516 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.477 0.922 -3.631 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.219 1.954 -4.443 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.681 0.883 -2.939 0.00 0.00 +0.055 A BRANCH 17 27 ATOM 24 C LIG 1 -10.162 0.985 -0.865 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -9.047 0.488 0.060 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -7.717 0.692 -0.551 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -7.284 -0.277 -1.460 0.00 0.00 +0.251 C ATOM 28 O LIG 1 -7.974 -1.240 -1.792 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -6.949 1.863 -0.064 0.00 0.00 +0.099 C ATOM 30 C LIG 1 -5.883 1.470 0.959 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -7.886 2.949 0.502 0.00 0.00 +0.182 C ATOM 32 O LIG 1 -8.788 2.511 1.521 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -9.135 1.125 1.458 0.00 0.00 +0.182 C ENDBRANCH 17 27 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.124 -1.416 0.030 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.306 -0.588 0.593 0.00 0.00 +0.132 C ATOM 36 O LIG 1 5.512 -1.376 0.538 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 6.300 -1.126 -0.628 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.880 0.302 -0.596 0.00 0.00 +0.103 C ATOM 39 C LIG 1 5.882 1.290 0.024 0.00 0.00 +0.025 C ATOM 40 C LIG 1 4.455 0.775 -0.108 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 8.142 0.280 0.194 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 7.971 0.070 1.179 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 9.114 1.637 0.083 0.00 0.00 +0.097 S ATOM 44 O LIG 1 8.614 2.607 1.025 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 9.329 1.952 -1.308 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 10.523 0.973 0.705 0.00 0.00 -0.167 NA ATOM 47 C LIG 1 11.586 1.955 1.043 0.00 0.00 +0.110 C ATOM 48 C LIG 1 12.873 1.150 0.951 0.00 0.00 +0.018 C ATOM 49 C LIG 1 12.607 0.261 -0.247 0.00 0.00 +0.018 C ATOM 50 C LIG 1 11.147 -0.138 -0.065 0.00 0.00 +0.110 C ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9