REMARK Name = BDB041750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.308 -0.726 -1.266 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.982 -0.458 0.090 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.078 0.637 -0.045 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.156 0.513 0.548 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.746 1.803 -0.765 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.656 1.724 -1.643 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.113 2.675 -2.510 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.826 2.339 -2.815 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.758 1.037 -2.534 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.891 0.587 -1.835 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.014 -2.429 -0.310 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.114 -1.595 -0.262 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.090 -1.630 -1.272 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.902 -2.519 -2.346 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.225 -3.338 -2.412 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.182 -3.289 -1.401 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.061 -2.360 0.773 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.202 -1.564 -0.148 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.011 -1.314 0.485 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.739 -0.359 0.663 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.630 -2.677 -0.426 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.377 0.619 -1.226 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.970 -0.332 -0.482 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.416 -0.322 -0.071 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.600 -0.063 1.366 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 7.933 -0.526 1.808 0.00 0.00 +0.113 C ATOM 27 C LIG 1 8.356 0.142 3.124 0.00 0.00 +0.175 C ATOM 28 O LIG 1 8.513 1.563 2.996 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 7.683 2.131 1.976 0.00 0.00 +0.175 C ATOM 30 C LIG 1 6.380 1.347 1.747 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -2.728 3.735 -3.230 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.097 3.705 -3.529 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -4.671 4.737 -4.275 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.882 5.788 -4.740 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.514 5.803 -4.477 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -1.933 4.774 -3.735 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.603 -1.657 0.667 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -4.601 -1.744 0.519 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.104 -2.216 1.833 0.00 0.00 +0.265 C ATOM 40 O LIG 1 -2.044 -1.842 2.329 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.951 -3.272 2.432 0.00 0.00 +0.147 A ATOM 42 N LIG 1 -3.712 -3.742 3.671 0.00 0.00 -0.160 NA ATOM 43 N LIG 1 -4.658 -4.691 3.883 0.00 0.00 -0.178 N ATOM 44 C LIG 1 -5.506 -4.829 2.813 0.00 0.00 +0.118 A ATOM 45 C LIG 1 -5.074 -3.937 1.862 0.00 0.00 +0.054 A BRANCH 43 46 ATOM 46 C LIG 1 -4.736 -5.436 5.150 0.00 0.00 +0.506 C ATOM 47 F LIG 1 -5.330 -4.702 6.128 0.00 0.00 -0.149 F ATOM 48 F LIG 1 -5.478 -6.572 5.013 0.00 0.00 -0.149 F ATOM 49 F LIG 1 -3.518 -5.823 5.610 0.00 0.00 -0.149 F ENDBRANCH 43 46 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 50 ATOM 50 C LIG 1 -4.434 3.028 -0.353 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -3.945 3.521 1.005 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 11