REMARK Name = BDB036660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.259 1.148 3.510 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.177 2.152 3.631 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -3.461 2.481 1.134 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -3.919 1.429 0.293 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -3.240 0.202 0.278 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -2.136 0.082 1.118 0.00 0.00 +0.171 A ATOM 7 C LIG 1 -1.670 1.081 1.950 0.00 0.00 +0.068 A ATOM 8 C LIG 1 -0.545 0.493 2.588 0.00 0.00 +0.188 A ATOM 9 N LIG 1 -0.350 -0.760 2.171 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 -1.347 -1.016 1.246 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 -2.339 2.319 1.965 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 -3.900 4.674 1.982 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -4.195 3.646 1.044 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 -5.075 1.670 -0.497 0.00 0.00 -0.297 N ATOM 15 H LIG 1 -5.286 2.671 -0.494 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.958 0.786 -1.017 0.00 0.00 +0.119 A ATOM 17 N LIG 1 -6.913 1.216 -1.906 0.00 0.00 -0.264 N ATOM 18 H LIG 1 -7.042 2.154 -2.265 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 -7.740 0.250 -2.340 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 -7.302 -0.831 -1.696 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -6.207 -0.559 -0.854 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 -7.959 -2.227 -1.842 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -7.151 -3.365 -2.413 0.00 0.00 +0.010 C ATOM 24 C LIG 1 -8.262 -2.759 -3.219 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 1.705 0.537 4.096 0.00 0.00 +0.081 S ATOM 26 O LIG 1 1.389 -0.681 4.811 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 2.341 1.646 4.785 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 2.671 0.212 2.648 0.00 0.00 +0.191 A ATOM 29 C LIG 1 2.797 1.208 1.671 0.00 0.00 +0.151 A ATOM 30 C LIG 1 3.491 0.955 0.480 0.00 0.00 +0.058 A ATOM 31 C LIG 1 4.128 -0.274 0.273 0.00 0.00 +0.009 A ATOM 32 C LIG 1 4.046 -1.242 1.285 0.00 0.00 +0.058 A ATOM 33 C LIG 1 3.310 -1.012 2.456 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 4.878 -0.547 -0.959 0.00 0.00 +0.093 A ATOM 35 N LIG 1 5.593 -1.678 -1.108 0.00 0.00 -0.171 NA ATOM 36 N LIG 1 6.135 -1.573 -2.327 0.00 0.00 -0.263 N ATOM 37 C LIG 1 7.045 -2.577 -2.839 0.00 0.00 +0.172 C ATOM 38 C LIG 1 7.177 -2.394 -4.343 0.00 0.00 +0.183 C ATOM 39 O LIG 1 7.424 -1.013 -4.643 0.00 0.00 -0.372 OA ATOM 40 C LIG 1 6.281 -0.186 -4.375 0.00 0.00 +0.214 C ATOM 41 C LIG 1 5.798 -0.437 -2.997 0.00 0.00 +0.065 A ATOM 42 C LIG 1 4.981 0.257 -2.134 0.00 0.00 +0.055 A ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 2.196 2.433 1.829 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 3.177 3.447 2.077 0.00 0.00 +0.277 C ENDBRANCH 29 43 BRANCH 33 45 ATOM 45 O LIG 1 3.337 -1.964 3.437 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 2.587 -3.122 3.064 0.00 0.00 +0.277 C ENDBRANCH 33 45 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10