REMARK Name = BDB048580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.382 -2.108 -0.558 0.00 0.00 +0.034 A ATOM 2 C LIG 1 1.265 -2.230 0.834 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.116 -2.779 1.411 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -0.931 -3.200 0.590 0.00 0.00 +0.109 A ATOM 5 C LIG 1 -0.821 -3.102 -0.797 0.00 0.00 +0.030 A ATOM 6 C LIG 1 0.332 -2.549 -1.367 0.00 0.00 +0.025 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.922 -1.298 -2.367 0.00 0.00 +0.237 C ATOM 8 N LIG 1 2.571 -1.538 -1.051 0.00 0.00 -0.284 N ATOM 9 H LIG 1 3.250 -1.252 -0.357 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 2.260 -1.599 -3.358 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.311 -0.665 -2.543 0.00 0.00 +0.221 C BRANCH 11 16 ATOM 12 C LIG 1 7.520 -0.508 1.318 0.00 0.00 +0.071 C ATOM 13 C LIG 1 6.410 0.152 0.551 0.00 0.00 +0.103 A ATOM 14 C LIG 1 5.843 -0.620 -0.628 0.00 0.00 +0.273 A ATOM 15 O LIG 1 6.264 -1.748 -0.848 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 4.847 0.014 -1.362 0.00 0.00 -0.296 N ATOM 17 C LIG 1 4.375 1.301 -0.968 0.00 0.00 +0.071 A ATOM 18 C LIG 1 4.948 1.911 0.165 0.00 0.00 +0.088 A ATOM 19 C LIG 1 4.494 3.167 0.581 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.478 3.823 -0.110 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.907 3.224 -1.227 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.351 1.970 -1.656 0.00 0.00 +0.028 A ATOM 23 N LIG 1 5.975 1.319 0.915 0.00 0.00 -0.245 NA ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 4 24 ATOM 24 S LIG 1 -2.375 -3.935 1.315 0.00 0.00 +0.076 S ATOM 25 O LIG 1 -1.977 -4.482 2.598 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -3.036 -4.766 0.335 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 N LIG 1 -3.330 -2.628 1.684 0.00 0.00 -0.169 N ATOM 28 H LIG 1 -3.496 -2.530 2.675 0.00 0.00 +0.178 HD ATOM 29 C LIG 1 -3.886 -1.765 0.758 0.00 0.00 +0.319 C ATOM 30 N LIG 1 -4.646 -0.795 1.349 0.00 0.00 -0.295 N ATOM 31 H LIG 1 -4.620 -0.718 2.352 0.00 0.00 +0.151 HD ATOM 32 O LIG 1 -3.694 -1.845 -0.443 0.00 0.00 -0.251 OA BRANCH 30 33 ATOM 33 C LIG 1 -5.216 0.306 0.582 0.00 0.00 +0.074 C ATOM 34 C LIG 1 -4.168 1.407 0.332 0.00 0.00 +0.022 C ATOM 35 C LIG 1 -4.233 2.503 1.389 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -5.597 3.196 1.406 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -6.746 2.293 0.954 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -6.477 0.832 1.289 0.00 0.00 +0.022 C ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 4 24 TORSDOF 6