REMARK Name = BDB033002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.706 -2.416 -2.259 0.00 0.00 +0.058 A ATOM 2 C LIG 1 -3.402 -2.936 -2.444 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -3.179 -3.815 -3.510 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -4.224 -4.197 -4.357 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -5.511 -3.715 -4.147 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -5.756 -2.830 -3.099 0.00 0.00 +0.015 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -5.930 -0.473 -1.465 0.00 0.00 -0.261 N ATOM 8 H LIG 1 -6.341 -0.410 -2.384 0.00 0.00 +0.157 HD ATOM 9 C LIG 1 -4.977 -1.424 -1.170 0.00 0.00 +0.251 C ATOM 10 O LIG 1 -4.308 -1.492 -0.143 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -6.189 2.176 2.598 0.00 0.00 +0.068 C ATOM 12 C LIG 1 -6.521 1.807 1.195 0.00 0.00 +0.078 A ATOM 13 C LIG 1 -7.391 2.428 0.318 0.00 0.00 +0.187 A ATOM 14 S LIG 1 -7.423 1.615 -1.184 0.00 0.00 -0.028 S ATOM 15 C LIG 1 -6.287 0.500 -0.574 0.00 0.00 +0.167 A ATOM 16 N LIG 1 -5.893 0.688 0.657 0.00 0.00 -0.227 NA BRANCH 13 17 ATOM 17 N LIG 1 -8.200 3.591 0.530 0.00 0.00 +0.065 N ATOM 18 O LIG 1 -8.111 4.142 1.634 0.00 0.00 -0.126 OA ATOM 19 O LIG 1 -8.931 3.967 -0.395 0.00 0.00 -0.126 OA ENDBRANCH 13 17 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 2 20 ATOM 20 N LIG 1 -2.374 -2.566 -1.541 0.00 0.00 -0.285 N ATOM 21 H LIG 1 -2.693 -2.022 -0.733 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 -1.033 -2.901 -1.572 0.00 0.00 +0.219 C ATOM 23 O LIG 1 -0.464 -3.539 -2.450 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 -0.295 -2.349 -0.368 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 C LIG 1 1.169 -2.767 -0.369 0.00 0.00 +0.169 C BRANCH 25 26 ATOM 26 O LIG 1 1.824 -2.289 0.809 0.00 0.00 -0.377 OA BRANCH 26 27 ATOM 27 C LIG 1 2.349 -0.967 0.683 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 C LIG 1 3.752 -0.979 0.071 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 O LIG 1 4.283 0.342 -0.035 0.00 0.00 -0.377 OA BRANCH 29 30 ATOM 30 C LIG 1 4.950 0.794 1.146 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 6.417 0.374 1.113 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 7.176 0.839 2.352 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 O LIG 1 7.068 2.245 2.565 0.00 0.00 -0.378 OA BRANCH 33 34 ATOM 34 C LIG 1 7.931 3.013 1.720 0.00 0.00 +0.174 C BRANCH 34 35 ATOM 35 C LIG 1 7.775 4.500 2.064 0.00 0.00 +0.105 C BRANCH 35 36 ATOM 36 N LIG 1 6.389 4.959 1.912 0.00 0.00 -0.328 NA ATOM 37 H LIG 1 5.811 4.347 2.495 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 6.078 4.772 0.960 0.00 0.00 +0.118 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 2 20 TORSDOF 17