REMARK Name = BDB062045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.994 -0.229 -0.107 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.408 1.034 0.039 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.859 1.288 -0.496 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -1.559 0.251 -1.137 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -0.982 -1.018 -1.258 0.00 0.00 +0.030 A ATOM 6 C LIG 1 0.289 -1.257 -0.739 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.498 2.499 -0.430 0.00 0.00 -0.485 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.678 3.651 -0.233 0.00 0.00 +0.264 C BRANCH 8 9 ATOM 9 C LIG 1 -1.467 4.925 -0.445 0.00 0.00 -0.010 A ATOM 10 C LIG 1 -2.647 4.956 -1.198 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.333 6.155 -1.400 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.842 7.341 -0.858 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.656 7.331 -0.124 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.971 6.131 0.076 0.00 0.00 +0.007 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 15 ATOM 15 N LIG 1 2.263 -0.566 0.479 0.00 0.00 -0.192 N BRANCH 15 16 ATOM 16 S LIG 1 3.557 0.484 0.105 0.00 0.00 +0.075 S ATOM 17 O LIG 1 3.592 1.549 1.087 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 3.515 0.785 -1.310 0.00 0.00 -0.150 OA BRANCH 16 22 ATOM 19 C LIG 1 7.181 -2.222 0.749 0.00 0.00 +0.120 A ATOM 20 C LIG 1 6.905 -1.203 1.662 0.00 0.00 +0.047 A ATOM 21 C LIG 1 5.800 -0.365 1.473 0.00 0.00 +0.032 A ATOM 22 C LIG 1 4.970 -0.561 0.367 0.00 0.00 +0.109 A ATOM 23 C LIG 1 5.242 -1.569 -0.559 0.00 0.00 +0.032 A ATOM 24 C LIG 1 6.348 -2.397 -0.361 0.00 0.00 +0.047 A BRANCH 19 26 ATOM 25 C LIG 1 9.076 -3.001 1.958 0.00 0.00 +0.277 C ATOM 26 O LIG 1 8.224 -3.103 0.822 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 16 22 ENDBRANCH 15 16 BRANCH 15 27 ATOM 27 C LIG 1 2.214 -1.125 1.855 0.00 0.00 +0.251 C BRANCH 27 28 ATOM 28 C LIG 1 2.373 -0.165 3.002 0.00 0.00 +0.324 C ATOM 29 O LIG 1 3.245 -0.216 3.857 0.00 0.00 -0.249 OA BRANCH 28 30 ATOM 30 O LIG 1 1.415 0.780 3.055 0.00 0.00 -0.479 OA ATOM 31 H LIG 1 1.672 1.349 3.808 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 15 27 ENDBRANCH 1 15 BRANCH 4 32 ATOM 32 N LIG 1 -2.889 0.489 -1.626 0.00 0.00 -0.189 N BRANCH 32 33 ATOM 33 S LIG 1 -4.170 0.234 -0.552 0.00 0.00 +0.075 S ATOM 34 O LIG 1 -3.850 0.767 0.755 0.00 0.00 -0.150 OA ATOM 35 O LIG 1 -5.367 0.664 -1.258 0.00 0.00 -0.150 OA BRANCH 33 36 ATOM 36 C LIG 1 -4.245 -1.539 -0.390 0.00 0.00 +0.109 A ATOM 37 C LIG 1 -3.631 -2.153 0.707 0.00 0.00 +0.032 A ATOM 38 C LIG 1 -3.688 -3.542 0.852 0.00 0.00 +0.047 A ATOM 39 C LIG 1 -4.360 -4.318 -0.095 0.00 0.00 +0.120 A ATOM 40 C LIG 1 -4.990 -3.692 -1.176 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -4.953 -2.301 -1.319 0.00 0.00 +0.032 A BRANCH 39 42 ATOM 42 O LIG 1 -4.466 -5.682 -0.085 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 -4.055 -6.349 1.104 0.00 0.00 +0.277 C ENDBRANCH 39 42 ENDBRANCH 33 36 ENDBRANCH 32 33 BRANCH 32 44 ATOM 44 C LIG 1 -3.135 0.311 -3.071 0.00 0.00 +0.251 C BRANCH 44 45 ATOM 45 C LIG 1 -3.543 1.604 -3.752 0.00 0.00 +0.324 C ATOM 46 O LIG 1 -2.951 2.056 -4.725 0.00 0.00 -0.249 OA BRANCH 45 47 ATOM 47 O LIG 1 -4.660 2.193 -3.264 0.00 0.00 -0.479 OA ATOM 48 H LIG 1 -5.084 1.712 -2.512 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 32 44 ENDBRANCH 4 32 TORSDOF 17