REMARK Name = BDB033250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.677 0.481 -0.686 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.471 0.392 -1.509 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.225 -0.048 -0.736 0.00 0.00 +0.025 C ATOM 4 C LIG 1 0.097 0.716 0.596 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.357 1.077 0.994 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.388 -0.154 1.728 0.00 0.00 -0.311 N ATOM 7 C LIG 1 0.042 -0.193 1.853 0.00 0.00 +0.115 C ATOM 8 C LIG 1 1.087 1.875 0.699 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.509 1.339 0.499 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.282 -0.504 2.764 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.635 -0.177 2.703 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.423 -0.627 3.747 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -3.943 -1.303 4.809 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -2.630 -1.558 4.779 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -1.776 -1.197 3.810 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.141 0.472 1.607 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.088 1.444 1.830 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -6.349 1.317 1.234 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -7.331 2.288 1.438 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -7.016 3.412 2.191 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.943 4.359 2.380 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.751 3.574 2.752 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.779 2.588 2.572 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.703 0.096 0.493 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.148 -0.128 -0.764 0.00 0.00 -0.287 N ATOM 26 C LIG 1 -6.378 -1.441 -1.395 0.00 0.00 +0.099 C ATOM 27 C LIG 1 -5.450 -2.504 -0.795 0.00 0.00 +0.030 C ATOM 28 C LIG 1 -6.242 -1.374 -2.927 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -5.035 -0.780 -3.416 0.00 0.00 -0.376 OA ATOM 30 C LIG 1 -4.404 0.133 -2.517 0.00 0.00 +0.182 C ATOM 31 C LIG 1 -5.351 0.849 -1.537 0.00 0.00 +0.099 C ATOM 32 C LIG 1 -6.254 1.856 -2.256 0.00 0.00 +0.030 C ATOM 33 O LIG 1 -7.471 -0.681 1.056 0.00 0.00 -0.270 OA ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 3.277 -0.820 -0.333 0.00 0.00 +0.116 C BRANCH 34 38 ATOM 35 C LIG 1 6.469 -1.569 -1.429 0.00 0.00 +0.103 C ATOM 36 C LIG 1 5.600 -0.576 -2.223 0.00 0.00 +0.180 C ATOM 37 O LIG 1 4.327 -1.115 -2.590 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 3.634 -1.766 -1.518 0.00 0.00 +0.132 C ATOM 39 C LIG 1 4.430 -2.995 -1.046 0.00 0.00 +0.034 C ATOM 40 C LIG 1 5.885 -2.978 -1.508 0.00 0.00 +0.025 C BRANCH 35 41 ATOM 41 N LIG 1 7.851 -1.561 -1.969 0.00 0.00 -0.175 NA ATOM 42 H LIG 1 8.004 -2.239 -2.717 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 9.105 -1.609 -0.876 0.00 0.00 +0.095 S ATOM 44 O LIG 1 8.816 -2.609 0.116 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 10.337 -1.598 -1.621 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 8.909 -0.115 -0.149 0.00 0.00 -0.180 NA ATOM 47 H LIG 1 9.433 -0.116 0.727 0.00 0.00 +0.149 HD BRANCH 46 49 ATOM 48 C LIG 1 8.683 2.303 -0.294 0.00 0.00 +0.022 C ATOM 49 C LIG 1 9.220 1.061 -0.985 0.00 0.00 +0.103 C ENDBRANCH 46 49 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 10