REMARK Name = BDB037875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.277 -3.095 0.474 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.662 -2.059 0.389 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.756 -1.175 -0.668 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.002 -0.506 -0.505 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.532 -0.811 0.689 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.230 -1.137 -1.785 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.495 -1.957 -1.437 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.696 -1.718 1.237 0.00 0.00 -0.244 N ATOM 9 C LIG 1 1.198 -3.214 -0.595 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.873 -4.237 -0.757 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.690 0.345 -1.498 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.441 1.416 -1.038 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.588 1.882 0.310 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.663 2.938 0.317 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.184 3.054 -1.095 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.839 1.672 1.109 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.159 2.294 -1.973 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -2.612 0.098 -2.702 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.247 3.247 -2.640 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.558 4.029 -3.154 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 6 21 ATOM 21 C LIG 1 0.509 0.329 -2.113 0.00 0.00 -0.037 A ATOM 22 C LIG 1 0.573 0.717 -3.464 0.00 0.00 +0.007 A ATOM 23 C LIG 1 0.868 2.035 -3.819 0.00 0.00 +0.038 A ATOM 24 C LIG 1 1.110 2.975 -2.828 0.00 0.00 +0.123 A ATOM 25 F LIG 1 1.415 4.234 -3.167 0.00 0.00 -0.205 F ATOM 26 C LIG 1 1.055 2.625 -1.486 0.00 0.00 +0.038 A ATOM 27 C LIG 1 0.759 1.309 -1.128 0.00 0.00 +0.007 A ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -1.950 -2.129 2.598 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -0.967 -1.530 3.591 0.00 0.00 +0.186 C ATOM 30 O LIG 1 -1.581 -1.618 4.887 0.00 0.00 -0.378 OA ATOM 31 C LIG 1 -2.980 -1.882 4.702 0.00 0.00 +0.162 C ATOM 32 C LIG 1 -3.269 -1.696 3.228 0.00 0.00 +0.057 C ENDBRANCH 8 28 BRANCH 7 33 ATOM 33 N LIG 1 2.544 -1.232 -0.703 0.00 0.00 -0.299 N ATOM 34 H LIG 1 2.381 -1.024 0.272 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 3.580 -0.618 -1.371 0.00 0.00 +0.245 C ATOM 36 O LIG 1 3.749 -0.688 -2.582 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 4.487 0.213 -0.540 0.00 0.00 +0.037 A ATOM 38 C LIG 1 5.007 1.389 -1.097 0.00 0.00 +0.025 A ATOM 39 C LIG 1 5.863 2.212 -0.350 0.00 0.00 +0.056 A ATOM 40 C LIG 1 6.183 1.839 0.966 0.00 0.00 +0.012 A ATOM 41 C LIG 1 5.676 0.659 1.517 0.00 0.00 +0.001 A ATOM 42 C LIG 1 4.831 -0.157 0.764 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 6.401 3.495 -0.934 0.00 0.00 +0.417 C ATOM 44 F LIG 1 7.641 3.811 -0.466 0.00 0.00 -0.166 F ATOM 45 F LIG 1 5.609 4.563 -0.640 0.00 0.00 -0.166 F ATOM 46 F LIG 1 6.512 3.468 -2.290 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 -0.834 -5.275 0.881 0.00 0.00 +0.025 C ATOM 48 C LIG 1 0.189 -4.255 1.360 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 8