REMARK Name = BDB033004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.159 1.615 -0.817 0.00 0.00 +0.046 A ATOM 2 C LIG 1 -1.933 0.791 0.025 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -1.343 0.183 1.151 0.00 0.00 +0.015 A ATOM 4 C LIG 1 0.008 0.377 1.436 0.00 0.00 +0.014 A ATOM 5 C LIG 1 0.798 1.139 0.575 0.00 0.00 +0.038 A ATOM 6 C LIG 1 0.216 1.750 -0.544 0.00 0.00 +0.037 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.836 3.184 -1.243 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -2.772 2.939 -2.275 0.00 0.00 +0.214 C ATOM 9 N LIG 1 -1.599 2.321 -1.955 0.00 0.00 -0.285 N ATOM 10 H LIG 1 -0.915 2.481 -2.688 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 -2.898 3.391 -3.416 0.00 0.00 -0.276 OA ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 C LIG 1 -3.311 0.350 -0.319 0.00 0.00 +0.251 C ATOM 13 N LIG 1 -4.202 0.422 0.728 0.00 0.00 -0.261 N ATOM 14 H LIG 1 -3.919 0.823 1.612 0.00 0.00 +0.157 HD ATOM 15 O LIG 1 -3.527 -0.027 -1.461 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.523 0.053 0.711 0.00 0.00 +0.167 A ATOM 17 S LIG 1 -6.282 -0.652 -0.636 0.00 0.00 -0.028 S ATOM 18 C LIG 1 -7.737 -0.738 0.245 0.00 0.00 +0.187 A ATOM 19 C LIG 1 -7.569 -0.227 1.519 0.00 0.00 +0.078 A ATOM 20 C LIG 1 -8.570 -0.110 2.614 0.00 0.00 +0.068 C ATOM 21 N LIG 1 -6.276 0.224 1.773 0.00 0.00 -0.227 NA BRANCH 18 22 ATOM 22 N LIG 1 -8.919 -1.288 -0.349 0.00 0.00 +0.065 N ATOM 23 O LIG 1 -8.847 -1.720 -1.506 0.00 0.00 -0.126 OA ATOM 24 O LIG 1 -9.942 -1.295 0.348 0.00 0.00 -0.126 OA ENDBRANCH 18 22 ENDBRANCH 13 16 ENDBRANCH 2 12 BRANCH 5 25 ATOM 25 C LIG 1 2.239 1.305 0.900 0.00 0.00 +0.244 C ATOM 26 N LIG 1 3.095 1.450 -0.172 0.00 0.00 -0.311 N ATOM 27 H LIG 1 2.760 1.256 -1.105 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 2.604 1.277 2.069 0.00 0.00 -0.270 OA BRANCH 26 29 ATOM 29 C LIG 1 4.530 1.532 0.018 0.00 0.00 +0.104 C BRANCH 29 30 ATOM 30 C LIG 1 5.179 0.166 0.250 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 5.085 -0.746 -0.977 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 5.664 -2.145 -0.739 0.00 0.00 +0.001 C BRANCH 32 33 ATOM 33 C LIG 1 7.175 -2.142 -0.483 0.00 0.00 +0.015 C BRANCH 33 34 ATOM 34 C LIG 1 7.788 -3.545 -0.458 0.00 0.00 +0.077 C BRANCH 34 35 ATOM 35 N LIG 1 7.292 -4.366 0.639 0.00 0.00 -0.330 NA ATOM 36 H LIG 1 7.407 -3.868 1.521 0.00 0.00 +0.118 HD ATOM 37 H LIG 1 6.292 -4.524 0.532 0.00 0.00 +0.118 HD ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 5 25 TORSDOF 12