REMARK Name = BDB035972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.478 -0.674 -1.200 0.00 0.00 +0.192 A ATOM 2 C LIG 1 0.088 -0.737 -0.970 0.00 0.00 +0.106 A ATOM 3 C LIG 1 -0.400 0.448 -1.489 0.00 0.00 +0.173 A ATOM 4 C LIG 1 -1.751 0.817 -1.477 0.00 0.00 +0.055 A ATOM 5 C LIG 1 -2.676 -0.079 -0.890 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -2.198 -1.283 -0.369 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -2.913 -2.368 0.351 0.00 0.00 +0.080 C ATOM 8 C LIG 1 -1.837 -3.454 0.319 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -0.542 -2.826 0.181 0.00 0.00 -0.491 OA ATOM 10 O LIG 1 0.637 1.171 -1.988 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 -0.841 -1.606 -0.405 0.00 0.00 +0.138 A ATOM 12 N LIG 1 1.820 0.470 -1.801 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 2.372 -1.661 -0.815 0.00 0.00 -0.196 N ATOM 14 H LIG 1 2.045 -2.431 -0.234 0.00 0.00 +0.175 HD BRANCH 13 16 ATOM 15 O LIG 1 4.575 -2.713 -0.315 0.00 0.00 -0.150 OA ATOM 16 S LIG 1 4.018 -1.606 -1.067 0.00 0.00 +0.079 S ATOM 17 O LIG 1 4.239 -1.514 -2.494 0.00 0.00 -0.150 OA BRANCH 16 18 ATOM 18 C LIG 1 4.554 -0.145 -0.273 0.00 0.00 +0.178 A ATOM 19 C LIG 1 5.394 0.752 -0.914 0.00 0.00 +0.153 A ATOM 20 F LIG 1 5.859 0.529 -2.149 0.00 0.00 -0.203 F ATOM 21 C LIG 1 5.805 1.918 -0.266 0.00 0.00 +0.040 A ATOM 22 C LIG 1 5.376 2.185 1.034 0.00 0.00 +0.006 A ATOM 23 C LIG 1 4.540 1.277 1.683 0.00 0.00 +0.040 A ATOM 24 C LIG 1 4.136 0.116 1.026 0.00 0.00 +0.153 A ATOM 25 F LIG 1 3.333 -0.736 1.681 0.00 0.00 -0.203 F ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 5 26 ATOM 26 C LIG 1 -4.135 0.303 -0.825 0.00 0.00 +0.179 C BRANCH 26 27 ATOM 27 N LIG 1 -4.376 1.321 0.189 0.00 0.00 -0.267 N ATOM 28 N LIG 1 -4.438 2.622 -0.162 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 -4.682 3.249 0.991 0.00 0.00 +0.134 A ATOM 30 C LIG 1 -4.792 2.358 2.074 0.00 0.00 +0.041 A ATOM 31 C LIG 1 -4.597 1.114 1.522 0.00 0.00 +0.108 A ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 5