REMARK Name = BDB031949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.806 -0.364 0.265 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -1.018 -0.266 -0.887 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.379 -0.208 -0.799 0.00 0.00 +0.024 A ATOM 4 C LIG 1 1.037 -0.228 0.437 0.00 0.00 +0.036 A ATOM 5 C LIG 1 0.243 -0.345 1.583 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -1.156 -0.406 1.502 0.00 0.00 +0.007 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.959 0.927 -0.253 0.00 0.00 +0.132 C ATOM 8 C LIG 1 -3.326 -0.411 0.186 0.00 0.00 +0.117 C ATOM 9 N LIG 1 -3.689 -1.503 -0.733 0.00 0.00 -0.335 N ATOM 10 H LIG 1 -3.222 -2.380 -0.506 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -5.053 -1.643 -0.999 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.937 -0.560 -0.925 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -7.284 -0.705 -1.246 0.00 0.00 +0.054 A ATOM 14 C LIG 1 -7.776 -1.932 -1.689 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -6.894 -2.995 -1.813 0.00 0.00 +0.126 A ATOM 16 F LIG 1 -7.343 -4.176 -2.256 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -8.169 0.459 -1.113 0.00 0.00 +0.273 A ATOM 18 O LIG 1 -9.365 0.379 -1.366 0.00 0.00 -0.266 OA ATOM 19 N LIG 1 -7.575 1.620 -0.679 0.00 0.00 -0.242 N ATOM 20 H LIG 1 -8.164 2.447 -0.614 0.00 0.00 +0.192 HD ATOM 21 N LIG 1 -6.253 1.794 -0.407 0.00 0.00 -0.174 NA ATOM 22 C LIG 1 -5.545 -2.858 -1.487 0.00 0.00 +0.062 A ATOM 23 C LIG 1 -5.456 0.769 -0.510 0.00 0.00 +0.084 A BRANCH 7 26 ATOM 24 C LIG 1 -5.331 1.519 2.611 0.00 0.00 +0.174 C ATOM 25 N LIG 1 -4.256 2.225 1.962 0.00 0.00 -0.251 N ATOM 26 C LIG 1 -3.668 2.027 0.735 0.00 0.00 +0.138 A ATOM 27 N LIG 1 -2.736 2.949 0.571 0.00 0.00 -0.219 NA ATOM 28 C LIG 1 -2.782 3.672 1.722 0.00 0.00 +0.245 A ATOM 29 N LIG 1 -3.676 3.251 2.615 0.00 0.00 -0.158 NA ENDBRANCH 7 26 ENDBRANCH 1 8 BRANCH 4 30 ATOM 30 N LIG 1 2.466 -0.195 0.505 0.00 0.00 -0.268 N ATOM 31 C LIG 1 3.239 -0.932 1.504 0.00 0.00 +0.112 C ATOM 32 C LIG 1 3.448 -0.145 2.806 0.00 0.00 +0.042 C ATOM 33 C LIG 1 2.788 -2.374 1.751 0.00 0.00 +0.042 C ATOM 34 C LIG 1 4.606 -0.961 0.813 0.00 0.00 +0.249 C ATOM 35 O LIG 1 5.536 -1.668 1.192 0.00 0.00 -0.272 OA ATOM 36 N LIG 1 4.614 -0.054 -0.227 0.00 0.00 -0.220 N ATOM 37 C LIG 1 3.341 0.493 -0.387 0.00 0.00 +0.152 C ATOM 38 S LIG 1 2.932 1.837 -1.312 0.00 0.00 -0.017 S BRANCH 36 39 ATOM 39 C LIG 1 5.782 0.188 -1.012 0.00 0.00 +0.044 A ATOM 40 C LIG 1 7.058 0.169 -0.421 0.00 0.00 +0.037 A ATOM 41 C LIG 1 8.235 0.389 -1.168 0.00 0.00 +0.074 A ATOM 42 C LIG 1 8.131 0.623 -2.547 0.00 0.00 +0.064 A ATOM 43 C LIG 1 6.870 0.631 -3.151 0.00 0.00 +0.021 A ATOM 44 C LIG 1 5.713 0.412 -2.392 0.00 0.00 +0.025 A BRANCH 41 45 ATOM 45 C LIG 1 9.581 0.372 -0.484 0.00 0.00 +0.419 C ATOM 46 F LIG 1 10.254 1.544 -0.634 0.00 0.00 -0.166 F ATOM 47 F LIG 1 9.502 0.165 0.860 0.00 0.00 -0.166 F ATOM 48 F LIG 1 10.395 -0.606 -0.963 0.00 0.00 -0.166 F ENDBRANCH 41 45 BRANCH 42 49 ATOM 49 C LIG 1 9.290 0.848 -3.367 0.00 0.00 +0.100 C ATOM 50 N LIG 1 10.220 1.027 -4.035 0.00 0.00 -0.191 NA ENDBRANCH 42 49 ENDBRANCH 36 39 ENDBRANCH 4 30 TORSDOF 6