REMARK Name = BDB036606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.571 -3.610 -1.294 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.249 -4.253 -0.579 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.598 -2.171 0.050 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.850 -0.856 -0.430 0.00 0.00 +0.078 A ATOM 5 C LIG 1 2.887 -0.201 -1.214 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.710 -0.896 -1.475 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.430 -2.168 -1.017 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.131 -2.435 -1.527 0.00 0.00 +0.188 A ATOM 9 N LIG 1 -0.330 -1.406 -2.243 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 0.663 -0.443 -2.212 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.392 -2.835 -0.236 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 4.417 -4.010 1.346 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.625 -2.717 0.789 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.069 -0.234 -0.051 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.772 -0.939 0.182 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.406 1.074 -0.014 0.00 0.00 +0.119 A ATOM 17 N LIG 1 4.507 2.094 0.154 0.00 0.00 -0.264 N ATOM 18 H LIG 1 3.507 2.017 0.284 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 5.064 3.317 0.182 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.370 3.060 0.080 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.641 1.680 -0.023 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.425 4.203 0.089 0.00 0.00 +0.040 C ATOM 23 C LIG 1 8.672 4.096 -0.749 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.764 4.000 0.748 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -2.197 -3.814 -1.650 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.593 -5.029 -0.961 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.328 -3.715 -3.088 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.007 -2.472 -0.830 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.706 -2.211 0.514 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.270 -1.107 1.165 0.00 0.00 +0.053 A ATOM 31 C LIG 1 -4.194 -0.286 0.507 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -4.534 -0.593 -0.819 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -3.934 -1.666 -1.491 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.805 0.897 1.225 0.00 0.00 +0.087 C ATOM 35 N LIG 1 -4.719 2.148 0.455 0.00 0.00 -0.290 NA ATOM 36 C LIG 1 -5.740 3.025 1.022 0.00 0.00 +0.085 C ATOM 37 C LIG 1 -6.928 2.085 1.132 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -6.314 0.730 1.472 0.00 0.00 +0.025 C BRANCH 35 39 ATOM 39 C LIG 1 -3.375 2.755 0.382 0.00 0.00 +0.157 C BRANCH 39 40 ATOM 40 C LIG 1 -2.566 3.048 1.660 0.00 0.00 +0.355 C ATOM 41 F LIG 1 -3.276 3.806 2.529 0.00 0.00 -0.208 F ATOM 42 F LIG 1 -2.242 1.901 2.308 0.00 0.00 -0.208 F ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 -1.808 -2.991 1.200 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -2.472 -3.762 2.206 0.00 0.00 +0.277 C ENDBRANCH 29 43 BRANCH 33 45 ATOM 45 O LIG 1 -4.367 -1.958 -2.754 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -3.900 -0.995 -3.701 0.00 0.00 +0.277 C ENDBRANCH 33 45 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12