REMARK Name = BDB043498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.776 -1.971 -0.481 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.422 -2.486 -0.074 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.875 -3.010 -0.816 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.139 -2.220 -1.635 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.663 -1.173 0.496 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 -2.659 -0.386 -0.236 0.00 0.00 -0.303 N ATOM 7 H LIG 1 -3.260 -0.902 -0.870 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -2.447 0.941 -0.547 0.00 0.00 +0.233 C ATOM 9 O LIG 1 -1.444 1.563 -0.191 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.589 1.615 -1.338 0.00 0.00 +0.167 C BRANCH 10 11 ATOM 11 N LIG 1 -3.483 3.065 -0.998 0.00 0.00 -0.168 NA ATOM 12 H LIG 1 -2.535 3.413 -1.146 0.00 0.00 +0.150 HD BRANCH 11 13 ATOM 13 S LIG 1 -4.646 4.086 -1.599 0.00 0.00 +0.098 S ATOM 14 O LIG 1 -5.890 3.361 -1.679 0.00 0.00 -0.141 OA ATOM 15 O LIG 1 -4.062 4.750 -2.738 0.00 0.00 -0.141 OA BRANCH 13 16 ATOM 16 N LIG 1 -4.734 5.170 -0.331 0.00 0.00 -0.162 NA ATOM 17 C LIG 1 -3.580 6.079 -0.097 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -2.980 5.851 1.294 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -3.912 6.085 2.358 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 -5.266 5.754 2.011 0.00 0.00 +0.177 C ATOM 21 C LIG 1 -5.373 4.681 0.922 0.00 0.00 +0.138 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -3.436 1.344 -2.842 0.00 0.00 +0.065 C BRANCH 22 23 ATOM 23 C LIG 1 -4.117 0.060 -3.265 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -3.365 -1.060 -3.638 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -3.999 -2.252 -3.991 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.389 -2.332 -3.990 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.149 -1.218 -3.638 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.516 -0.026 -3.279 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 29 ATOM 29 C LIG 1 -2.349 -2.063 1.547 0.00 0.00 +0.032 C BRANCH 29 30 ATOM 30 C LIG 1 -2.944 -3.400 1.077 0.00 0.00 +0.002 C BRANCH 30 32 ATOM 31 C LIG 1 -4.763 -4.615 -0.175 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -4.082 -3.277 0.065 0.00 0.00 -0.003 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 2 33 ATOM 33 C LIG 1 1.159 -2.296 1.178 0.00 0.00 +0.108 C BRANCH 33 34 ATOM 34 C LIG 1 1.167 -3.624 1.983 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 1.598 -4.923 1.256 0.00 0.00 -0.009 C ATOM 36 C LIG 1 3.061 -4.897 0.780 0.00 0.00 +0.003 C ATOM 37 C LIG 1 3.655 -6.296 0.663 0.00 0.00 +0.000 C ATOM 38 C LIG 1 3.686 -7.007 2.016 0.00 0.00 +0.000 C ATOM 39 C LIG 1 2.540 -6.594 2.940 0.00 0.00 +0.000 C ATOM 40 C LIG 1 1.312 -6.152 2.153 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 41 ATOM 41 C LIG 1 2.558 -1.657 0.939 0.00 0.00 +0.213 C BRANCH 41 42 ATOM 42 C LIG 1 2.454 -0.162 0.570 0.00 0.00 +0.349 C ATOM 43 F LIG 1 2.083 0.522 1.702 0.00 0.00 -0.192 F ATOM 44 F LIG 1 1.455 0.046 -0.328 0.00 0.00 -0.192 F BRANCH 42 45 ATOM 45 C LIG 1 3.799 0.340 0.018 0.00 0.00 +0.285 C ATOM 46 N LIG 1 4.413 1.310 0.795 0.00 0.00 -0.309 N ATOM 47 H LIG 1 3.891 1.700 1.573 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 4.290 -0.079 -1.030 0.00 0.00 -0.269 OA BRANCH 46 49 ATOM 49 C LIG 1 5.684 1.909 0.422 0.00 0.00 +0.119 C BRANCH 49 50 ATOM 50 C LIG 1 5.520 3.051 -0.602 0.00 0.00 +0.103 C BRANCH 50 51 ATOM 51 N LIG 1 6.800 3.660 -1.007 0.00 0.00 -0.297 NA ATOM 52 C LIG 1 7.435 4.474 0.053 0.00 0.00 +0.112 C ATOM 53 C LIG 1 6.750 5.829 0.303 0.00 0.00 +0.175 C ATOM 54 O LIG 1 6.655 6.600 -0.901 0.00 0.00 -0.377 OA ATOM 55 C LIG 1 5.957 5.870 -1.918 0.00 0.00 +0.175 C ATOM 56 C LIG 1 6.636 4.518 -2.204 0.00 0.00 +0.112 C ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 42 45 ENDBRANCH 41 42 BRANCH 41 57 ATOM 57 O LIG 1 3.366 -1.808 2.128 0.00 0.00 -0.383 OA ATOM 58 H LIG 1 2.977 -1.250 2.828 0.00 0.00 +0.210 HD ENDBRANCH 41 57 ENDBRANCH 33 41 ENDBRANCH 2 33 TORSDOF 21