REMARK Name = BDB054369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.416 2.639 -2.037 0.00 0.00 +0.138 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.149 1.363 -1.794 0.00 0.00 +0.109 A ATOM 3 S LIG 1 0.497 -0.153 -2.261 0.00 0.00 +0.030 S ATOM 4 N LIG 1 1.815 -1.006 -1.709 0.00 0.00 -0.189 NA ATOM 5 C LIG 1 2.682 -0.121 -1.199 0.00 0.00 +0.169 A ATOM 6 N LIG 1 2.341 1.236 -1.246 0.00 0.00 -0.222 NA BRANCH 5 7 ATOM 7 C LIG 1 3.961 -0.533 -0.609 0.00 0.00 +0.020 A ATOM 8 C LIG 1 4.344 -1.882 -0.574 0.00 0.00 +0.012 A ATOM 9 C LIG 1 5.565 -2.266 -0.008 0.00 0.00 +0.013 A ATOM 10 C LIG 1 6.429 -1.308 0.541 0.00 0.00 +0.055 A ATOM 11 C LIG 1 6.053 0.042 0.500 0.00 0.00 +0.013 A ATOM 12 C LIG 1 4.832 0.423 -0.066 0.00 0.00 +0.012 A BRANCH 10 13 ATOM 13 C LIG 1 7.757 -1.718 1.131 0.00 0.00 +0.417 C ATOM 14 F LIG 1 7.739 -2.970 1.669 0.00 0.00 -0.166 F ATOM 15 F LIG 1 8.755 -1.724 0.204 0.00 0.00 -0.166 F ATOM 16 F LIG 1 8.178 -0.892 2.128 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 5 7 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 -0.251 3.366 -0.499 0.00 0.00 -0.118 S BRANCH 17 21 ATOM 18 C LIG 1 -3.491 0.263 0.475 0.00 0.00 +0.122 A ATOM 19 C LIG 1 -3.696 1.190 -0.546 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -2.711 2.142 -0.840 0.00 0.00 +0.018 A ATOM 21 C LIG 1 -1.514 2.170 -0.121 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -1.313 1.251 0.908 0.00 0.00 +0.018 A ATOM 23 C LIG 1 -2.296 0.300 1.198 0.00 0.00 +0.047 A BRANCH 18 24 ATOM 24 O LIG 1 -4.356 -0.719 0.870 0.00 0.00 -0.478 OA BRANCH 24 26 ATOM 25 C LIG 1 -6.237 -2.151 0.615 0.00 0.00 +0.064 C ATOM 26 C LIG 1 -5.627 -0.805 0.234 0.00 0.00 +0.278 C BRANCH 26 27 ATOM 27 C LIG 1 -6.602 0.299 0.634 0.00 0.00 +0.346 C ATOM 28 O LIG 1 -7.295 0.947 -0.137 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 -6.666 0.524 1.962 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 -7.300 1.265 2.059 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 18 24 ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 9