REMARK Name = BDB036625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.167 -2.398 3.948 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.599 -3.305 4.122 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 1.853 0.944 1.247 0.00 0.00 +0.142 A ATOM 4 C LIG 1 2.112 0.396 -0.038 0.00 0.00 +0.078 A ATOM 5 C LIG 1 1.864 -0.962 -0.273 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.339 -1.703 0.783 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.042 -1.199 2.037 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.453 -2.308 2.706 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.491 -3.411 1.950 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.024 -3.022 0.738 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.332 0.156 2.288 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 1.929 2.893 2.632 0.00 0.00 +0.277 C ATOM 13 O LIG 1 2.135 2.290 1.359 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 2.604 1.274 -1.039 0.00 0.00 -0.297 N ATOM 15 H LIG 1 2.559 2.236 -0.692 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 3.235 0.998 -2.204 0.00 0.00 +0.119 A ATOM 17 N LIG 1 3.433 1.998 -3.123 0.00 0.00 -0.264 N ATOM 18 H LIG 1 3.139 2.965 -3.054 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 4.071 1.605 -4.239 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 4.320 0.315 -4.010 0.00 0.00 +0.068 A ATOM 21 C LIG 1 3.824 -0.115 -2.762 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 5.090 -0.559 -5.040 0.00 0.00 +0.040 C ATOM 23 C LIG 1 5.962 -1.699 -4.580 0.00 0.00 +0.010 C ATOM 24 C LIG 1 4.667 -1.983 -5.290 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -1.069 -1.169 4.653 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.041 -1.802 5.521 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.109 -0.234 5.205 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.977 -0.401 3.330 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.970 0.988 3.180 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.472 1.569 2.014 0.00 0.00 +0.054 A ATOM 31 C LIG 1 -3.039 0.783 1.002 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -3.140 -0.601 1.215 0.00 0.00 +0.054 A ATOM 33 C LIG 1 -2.617 -1.203 2.370 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.464 1.468 -0.291 0.00 0.00 +0.174 C ATOM 35 O LIG 1 -2.326 2.135 -0.878 0.00 0.00 -0.367 OA ATOM 36 C LIG 1 -1.416 1.195 -1.473 0.00 0.00 +0.195 C ATOM 37 C LIG 1 -2.103 0.327 -2.547 0.00 0.00 +0.087 C ATOM 38 C LIG 1 -1.161 -0.808 -2.966 0.00 0.00 +0.043 C ATOM 39 C LIG 1 -2.467 1.159 -3.785 0.00 0.00 +0.043 C ATOM 40 O LIG 1 -3.282 -0.309 -2.007 0.00 0.00 -0.369 OA ATOM 41 C LIG 1 -4.171 0.616 -1.362 0.00 0.00 +0.197 C ENDBRANCH 31 34 BRANCH 29 42 ATOM 42 O LIG 1 -1.401 1.848 4.079 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -2.336 2.188 5.106 0.00 0.00 +0.277 C ENDBRANCH 29 42 BRANCH 33 44 ATOM 44 O LIG 1 -2.690 -2.548 2.619 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -3.074 -3.405 1.548 0.00 0.00 +0.277 C ENDBRANCH 33 44 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10