REMARK Name = BDB050830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.156 -0.174 -0.791 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -1.516 -1.592 -1.049 0.00 0.00 -0.281 N ATOM 3 C LIG 1 -0.701 -2.664 -0.689 0.00 0.00 +0.217 C ATOM 4 O LIG 1 -0.987 -3.822 -1.005 0.00 0.00 -0.276 OA ATOM 5 C LIG 1 0.528 -2.381 0.172 0.00 0.00 +0.096 C ATOM 6 C LIG 1 1.412 -3.622 0.331 0.00 0.00 +0.009 C ATOM 7 C LIG 1 2.401 -3.542 1.493 0.00 0.00 +0.000 C ATOM 8 C LIG 1 3.397 -2.381 1.478 0.00 0.00 +0.000 C ATOM 9 C LIG 1 4.236 -2.285 0.201 0.00 0.00 +0.000 C ATOM 10 C LIG 1 5.626 -1.673 0.430 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.654 -0.336 1.172 0.00 0.00 -0.000 C ATOM 12 C LIG 1 5.168 0.851 0.336 0.00 0.00 -0.000 C ATOM 13 C LIG 1 5.054 2.097 1.219 0.00 0.00 +0.000 C ATOM 14 C LIG 1 4.911 3.412 0.454 0.00 0.00 +0.000 C ATOM 15 C LIG 1 3.744 3.518 -0.529 0.00 0.00 +0.000 C ATOM 16 C LIG 1 2.389 3.114 0.056 0.00 0.00 +0.002 C ATOM 17 C LIG 1 1.230 3.650 -0.794 0.00 0.00 +0.019 C ATOM 18 C LIG 1 0.056 2.676 -0.853 0.00 0.00 +0.104 C ATOM 19 N LIG 1 0.318 1.618 -1.812 0.00 0.00 -0.313 N ATOM 20 H LIG 1 0.796 1.869 -2.671 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -0.271 0.389 -1.930 0.00 0.00 +0.238 C ATOM 22 O LIG 1 0.028 -0.279 -2.925 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 24 ATOM 23 CA LIG 1 -3.223 1.463 -1.135 0.00 0.00 +0.131 A ATOM 24 C LIG 1 -2.383 0.631 -0.388 0.00 0.00 +0.021 A ATOM 25 C LIG 1 -2.909 0.622 0.960 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -4.026 1.449 0.990 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -4.791 1.662 2.144 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -4.396 0.999 3.307 0.00 0.00 +0.043 A ATOM 29 C LIG 1 -3.287 0.160 3.319 0.00 0.00 +0.021 A ATOM 30 CL LIG 1 -5.302 1.227 4.755 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -2.536 -0.036 2.153 0.00 0.00 +0.012 A ATOM 32 N LIG 1 -4.184 1.947 -0.273 0.00 0.00 -0.349 N ATOM 33 H LIG 1 -4.927 2.570 -0.566 0.00 0.00 +0.166 HD BRANCH 23 35 ATOM 34 O LIG 1 -2.496 1.429 -3.419 0.00 0.00 -0.243 OA ATOM 35 C LIG 1 -3.226 1.821 -2.528 0.00 0.00 +0.354 C BRANCH 35 36 ATOM 36 OXT LIG 1 -4.211 2.706 -2.793 0.00 0.00 -0.476 OA ATOM 37 HXT LIG 1 -4.117 2.858 -3.757 0.00 0.00 +0.295 HD ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 1 24 BRANCH 2 38 ATOM 38 C LIG 1 -2.573 -1.881 -2.028 0.00 0.00 +0.144 C BRANCH 38 39 ATOM 39 C LIG 1 -3.956 -1.963 -1.415 0.00 0.00 -0.024 A ATOM 40 C LIG 1 -4.190 -2.659 -0.217 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -5.468 -2.695 0.339 0.00 0.00 +0.162 A ATOM 42 F LIG 1 -5.661 -3.346 1.494 0.00 0.00 -0.202 F ATOM 43 C LIG 1 -6.530 -2.063 -0.290 0.00 0.00 +0.193 A ATOM 44 F LIG 1 -7.755 -2.094 0.254 0.00 0.00 -0.199 F ATOM 45 C LIG 1 -6.316 -1.405 -1.492 0.00 0.00 +0.162 A ATOM 46 F LIG 1 -7.333 -0.793 -2.116 0.00 0.00 -0.202 F ATOM 47 C LIG 1 -5.046 -1.360 -2.064 0.00 0.00 +0.046 A ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 5