REMARK Name = BDB045076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.646 2.156 2.219 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.103 1.310 1.281 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.688 0.709 0.224 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -3.674 0.867 0.019 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -1.964 -0.041 -0.700 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -2.740 -0.580 -1.876 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -2.053 -1.780 -2.515 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -0.598 -1.471 -2.818 0.00 0.00 +0.080 C ATOM 9 C LIG 1 0.133 -1.000 -1.581 0.00 0.00 +0.162 C ATOM 10 O LIG 1 1.351 -1.160 -1.478 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -0.639 -0.273 -0.531 0.00 0.00 +0.027 C ATOM 12 C LIG 1 0.140 0.218 0.694 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -0.728 1.116 1.547 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.439 1.875 2.661 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -1.598 2.494 3.060 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -1.695 3.112 3.855 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.691 -0.917 1.512 0.00 0.00 +0.118 A ATOM 18 O LIG 1 2.018 -1.179 1.350 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 2.316 -2.309 2.054 0.00 0.00 +0.169 A ATOM 20 C LIG 1 1.184 -2.724 2.732 0.00 0.00 +0.057 A ATOM 21 C LIG 1 0.139 -1.834 2.383 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 3.887 -3.065 2.053 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 4.651 -2.358 0.667 0.00 0.00 +0.175 A ATOM 24 N LIG 1 3.977 -1.819 -0.396 0.00 0.00 -0.332 N ATOM 25 H LIG 1 2.970 -1.721 -0.487 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 4.909 -1.344 -1.286 0.00 0.00 +0.070 A ATOM 27 C LIG 1 6.134 -1.681 -0.714 0.00 0.00 +0.093 A ATOM 28 C LIG 1 7.322 -1.348 -1.382 0.00 0.00 +0.071 A ATOM 29 C LIG 1 7.218 -0.674 -2.600 0.00 0.00 +0.161 A ATOM 30 C LIG 1 5.979 -0.343 -3.148 0.00 0.00 +0.160 A ATOM 31 F LIG 1 5.921 0.309 -4.318 0.00 0.00 -0.202 F ATOM 32 F LIG 1 8.342 -0.337 -3.250 0.00 0.00 -0.202 F ATOM 33 C LIG 1 4.785 -0.670 -2.504 0.00 0.00 +0.069 A ATOM 34 N LIG 1 5.955 -2.320 0.485 0.00 0.00 -0.222 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 35 ATOM 35 C LIG 1 -3.974 2.673 2.417 0.00 0.00 +0.357 C ATOM 36 O LIG 1 -4.276 3.465 3.300 0.00 0.00 -0.243 OA BRANCH 35 37 ATOM 37 O LIG 1 -4.837 2.155 1.497 0.00 0.00 -0.460 OA BRANCH 37 39 ATOM 38 C LIG 1 -6.398 3.858 0.783 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -6.198 2.598 1.605 0.00 0.00 +0.229 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 6