REMARK Name = BDB054612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.822 1.656 1.174 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -1.836 0.707 1.396 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -3.189 1.064 1.315 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -3.546 2.368 0.980 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.544 3.313 0.748 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.193 2.966 0.847 0.00 0.00 +0.015 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.438 1.406 0.257 0.00 0.00 +0.069 C ATOM 8 C LIG 1 0.596 1.302 1.297 0.00 0.00 +0.016 C BRANCH 7 11 ATOM 9 N LIG 1 3.571 1.104 -0.785 0.00 0.00 -0.186 N ATOM 10 H LIG 1 3.204 1.660 -1.551 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 2.823 0.897 0.377 0.00 0.00 +0.256 C ATOM 12 O LIG 1 3.227 0.303 1.362 0.00 0.00 -0.269 OA BRANCH 9 13 ATOM 13 S LIG 1 5.199 0.839 -0.943 0.00 0.00 +0.045 S ATOM 14 O LIG 1 5.871 1.097 0.308 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 5.560 1.585 -2.134 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 5.328 -0.899 -1.360 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 C LIG 1 4.813 -1.841 -0.284 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 5.054 -3.319 -0.607 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 7.333 -3.476 0.532 0.00 0.00 +0.004 C ATOM 20 C LIG 1 6.519 -3.749 -0.723 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 2 21 ATOM 21 O LIG 1 -1.567 -0.586 1.791 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.906 -1.396 0.875 0.00 0.00 +0.239 A ATOM 23 C LIG 1 -0.119 -2.431 1.373 0.00 0.00 +0.103 A ATOM 24 CL LIG 1 0.069 -2.725 3.058 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 0.553 -3.245 0.463 0.00 0.00 +0.039 A ATOM 26 C LIG 1 0.417 -3.011 -0.910 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -0.414 -1.973 -1.310 0.00 0.00 +0.127 A ATOM 28 N LIG 1 -1.075 -1.161 -0.454 0.00 0.00 -0.219 NA BRANCH 26 29 ATOM 29 C LIG 1 1.107 -3.850 -1.940 0.00 0.00 +0.419 C ATOM 30 F LIG 1 2.115 -4.606 -1.429 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.669 -3.102 -2.930 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.259 -4.716 -2.557 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 33 ATOM 33 O LIG 1 -4.821 2.847 0.856 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.887 1.916 1.048 0.00 0.00 +0.231 C BRANCH 34 35 ATOM 35 C LIG 1 -7.213 2.643 0.860 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 C LIG 1 -7.369 3.189 -0.557 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 O LIG 1 -8.686 3.704 -0.764 0.00 0.00 -0.383 OA ATOM 38 C LIG 1 -8.854 5.025 -0.265 0.00 0.00 +0.193 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 15