REMARK Name = BDB022541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.707 0.402 0.372 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.563 -0.986 0.605 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.276 -1.524 0.709 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.847 -0.701 0.591 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.716 0.680 0.372 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -0.578 1.218 0.264 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.735 -1.776 0.725 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.921 -2.271 2.113 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.066 -3.305 2.145 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -3.770 -4.529 1.363 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.006 -5.140 0.882 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.822 -4.256 0.260 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.865 -2.823 -0.319 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 1.907 1.538 0.253 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.097 2.657 1.075 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.190 2.969 2.015 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.226 3.466 0.963 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.202 3.170 0.013 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.049 2.063 -0.830 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.903 1.257 -0.700 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.100 1.729 -1.867 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.776 0.456 -1.593 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 6.643 0.515 -0.406 0.00 0.00 +0.111 C ATOM 24 C LIG 1 7.514 -0.725 -0.560 0.00 0.00 +0.145 C ATOM 25 C LIG 1 7.495 -1.044 -2.055 0.00 0.00 +0.043 C ATOM 26 C LIG 1 6.683 0.082 -2.679 0.00 0.00 +0.086 C BRANCH 24 27 ATOM 27 S LIG 1 9.141 -0.430 0.094 0.00 0.00 -0.030 S ATOM 28 O LIG 1 9.002 -0.113 1.502 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 9.842 0.472 -0.801 0.00 0.00 -0.174 OA ATOM 30 C LIG 1 9.930 -2.020 -0.009 0.00 0.00 +0.194 C ENDBRANCH 24 27 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 32 ATOM 31 C LIG 1 -3.468 2.124 -0.077 0.00 0.00 +0.250 C ATOM 32 N LIG 1 -3.038 0.864 0.258 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -3.701 0.099 0.380 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 -2.785 3.096 -0.369 0.00 0.00 -0.270 OA BRANCH 31 38 ATOM 35 C LIG 1 -7.611 2.662 -0.588 0.00 0.00 +0.215 A ATOM 36 N LIG 1 -6.763 2.988 -1.583 0.00 0.00 -0.221 NA ATOM 37 C LIG 1 -5.443 2.803 -1.343 0.00 0.00 +0.128 A ATOM 38 C LIG 1 -4.934 2.281 -0.159 0.00 0.00 +0.067 A ATOM 39 C LIG 1 -5.826 1.974 0.874 0.00 0.00 +0.073 A ATOM 40 C LIG 1 -7.197 2.160 0.636 0.00 0.00 +0.080 A BRANCH 39 41 ATOM 41 C LIG 1 -5.363 1.463 2.205 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -6.322 1.549 3.170 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -5.026 0.145 2.150 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.286 2.122 2.702 0.00 0.00 -0.166 F ENDBRANCH 39 41 BRANCH 35 46 ATOM 45 C LIG 1 -9.318 3.378 -2.019 0.00 0.00 +0.279 C ATOM 46 O LIG 1 -8.971 2.819 -0.755 0.00 0.00 -0.480 OA ENDBRANCH 35 46 ENDBRANCH 31 38 ENDBRANCH 1 32 TORSDOF 9