REMARK Name = BDB031998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.411 1.387 -1.271 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.356 0.937 -2.533 0.00 0.00 +0.057 A ATOM 3 C LIG 1 0.588 1.429 -3.585 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -1.279 -0.166 -2.929 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -1.236 -0.590 -4.083 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -2.130 -0.665 -1.946 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -3.047 -1.736 -2.329 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.192 -0.161 -0.636 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.389 0.886 -0.328 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.490 1.494 1.026 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -2.283 2.608 1.148 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -2.283 3.006 2.082 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -0.922 1.012 2.001 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -2.928 3.322 0.096 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -4.183 4.104 0.376 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -4.244 2.866 -0.469 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.092 -0.720 0.277 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.516 -0.010 0.880 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -2.708 -1.782 1.156 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -3.533 -2.081 2.254 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -4.617 -1.322 2.484 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -3.253 -3.130 3.125 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -2.129 -3.916 2.896 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -1.682 -5.482 4.185 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -1.301 -3.659 1.803 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -1.598 -2.605 0.930 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.453 2.365 -0.802 0.00 0.00 -0.455 OA BRANCH 27 33 ATOM 28 N LIG 1 3.904 -0.792 0.962 0.00 0.00 -0.208 N ATOM 29 C LIG 1 3.252 0.380 0.629 0.00 0.00 +0.077 A ATOM 30 C LIG 1 4.060 1.419 1.109 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.640 2.751 0.928 0.00 0.00 +0.013 A ATOM 32 C LIG 1 2.429 3.012 0.278 0.00 0.00 +0.047 A ATOM 33 C LIG 1 1.632 1.970 -0.192 0.00 0.00 +0.131 A ATOM 34 C LIG 1 5.213 0.833 1.705 0.00 0.00 +0.029 A ATOM 35 C LIG 1 2.034 0.636 -0.029 0.00 0.00 +0.074 A ATOM 36 C LIG 1 5.108 -0.532 1.567 0.00 0.00 +0.114 A BRANCH 28 37 ATOM 37 S LIG 1 3.479 -2.345 0.366 0.00 0.00 +0.121 S ATOM 38 O LIG 1 2.039 -2.430 0.482 0.00 0.00 -0.136 OA ATOM 39 O LIG 1 4.356 -3.275 1.044 0.00 0.00 -0.136 OA BRANCH 37 41 ATOM 40 C LIG 1 5.225 -2.209 -1.686 0.00 0.00 +0.129 C ATOM 41 N LIG 1 3.830 -2.396 -1.290 0.00 0.00 -0.178 NA ATOM 42 H LIG 1 3.138 -1.893 -1.845 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 28 37 ENDBRANCH 27 33 ENDBRANCH 1 27 TORSDOF 8