REMARK Name = BDB061396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.358 0.851 -1.252 0.00 0.00 +0.164 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -4.439 2.631 1.493 0.00 0.00 +0.164 C ATOM 3 N LIG 1 -3.477 2.354 0.430 0.00 0.00 -0.286 N ATOM 4 C LIG 1 -3.372 1.092 -0.104 0.00 0.00 +0.237 C ATOM 5 O LIG 1 -4.075 0.166 0.316 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -2.596 3.489 0.213 0.00 0.00 +0.140 C ATOM 7 C LIG 1 -3.233 4.635 1.002 0.00 0.00 +0.134 C ATOM 8 C LIG 1 -3.927 3.908 2.152 0.00 0.00 +0.065 C BRANCH 2 11 ATOM 9 N LIG 1 -6.864 2.696 1.839 0.00 0.00 -0.310 N ATOM 10 H LIG 1 -6.646 2.227 2.709 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 -5.851 2.852 0.913 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -6.052 3.203 -0.248 0.00 0.00 -0.274 OA BRANCH 9 13 ATOM 13 C LIG 1 -8.254 2.687 1.437 0.00 0.00 +0.139 C BRANCH 13 17 ATOM 14 C LIG 1 -9.688 -1.401 1.371 0.00 0.00 -0.010 A ATOM 15 C LIG 1 -8.835 -0.926 0.368 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -8.384 0.396 0.383 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -8.778 1.273 1.403 0.00 0.00 -0.030 A ATOM 18 C LIG 1 -9.628 0.799 2.409 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -10.083 -0.524 2.390 0.00 0.00 +0.009 A BRANCH 14 22 ATOM 20 C LIG 1 -11.249 -2.972 -0.990 0.00 0.00 +0.067 C ATOM 21 C LIG 1 -10.821 -3.488 0.337 0.00 0.00 +0.053 A ATOM 22 C LIG 1 -10.163 -2.785 1.339 0.00 0.00 +0.042 A ATOM 23 S LIG 1 -9.898 -3.824 2.686 0.00 0.00 -0.075 S ATOM 24 C LIG 1 -10.655 -5.101 1.838 0.00 0.00 +0.156 A ATOM 25 N LIG 1 -11.096 -4.816 0.634 0.00 0.00 -0.252 NA ENDBRANCH 14 22 ENDBRANCH 13 17 ENDBRANCH 9 13 ENDBRANCH 2 11 BRANCH 7 26 ATOM 26 O LIG 1 -2.282 5.553 1.511 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -1.873 6.007 0.753 0.00 0.00 +0.210 HD ENDBRANCH 7 26 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 C LIG 1 -3.010 0.828 -2.672 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -4.122 -0.232 -2.804 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -3.613 2.202 -3.020 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -1.922 0.520 -3.725 0.00 0.00 +0.013 C ENDBRANCH 1 28 BRANCH 1 32 ATOM 32 N LIG 1 -1.722 -0.431 -0.931 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -2.362 -1.207 -0.790 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -0.536 -0.483 -0.231 0.00 0.00 +0.216 C ATOM 35 O LIG 1 0.112 0.514 0.071 0.00 0.00 -0.276 OA BRANCH 34 36 ATOM 36 C LIG 1 -0.147 -1.890 0.178 0.00 0.00 +0.124 C BRANCH 36 37 ATOM 37 C LIG 1 1.363 -2.035 0.282 0.00 0.00 +0.169 C BRANCH 37 38 ATOM 38 O LIG 1 1.894 -2.143 -1.041 0.00 0.00 -0.377 OA BRANCH 38 39 ATOM 39 C LIG 1 3.319 -2.195 -1.082 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 C LIG 1 3.958 -0.813 -0.911 0.00 0.00 +0.188 C BRANCH 40 41 ATOM 41 O LIG 1 5.356 -0.829 -1.209 0.00 0.00 -0.375 OA BRANCH 41 42 ATOM 42 C LIG 1 6.179 -1.350 -0.168 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 C LIG 1 6.522 -0.284 0.876 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 O LIG 1 7.363 -0.814 1.903 0.00 0.00 -0.374 OA BRANCH 44 45 ATOM 45 C LIG 1 8.748 -0.755 1.561 0.00 0.00 +0.201 C BRANCH 45 46 ATOM 46 C LIG 1 9.565 -1.466 2.637 0.00 0.00 +0.260 C BRANCH 46 47 ATOM 47 O LIG 1 10.972 -1.335 2.386 0.00 0.00 -0.462 OA BRANCH 47 48 ATOM 48 C LIG 1 11.481 -2.191 1.454 0.00 0.00 +0.312 C ATOM 49 O LIG 1 10.846 -3.064 0.878 0.00 0.00 -0.250 OA BRANCH 48 50 ATOM 50 C LIG 1 12.938 -1.891 1.199 0.00 0.00 +0.155 C BRANCH 50 51 ATOM 51 C LIG 1 13.124 -0.785 0.194 0.00 0.00 -0.037 A ATOM 52 C LIG 1 13.024 -1.053 -1.179 0.00 0.00 +0.004 A ATOM 53 C LIG 1 13.171 -0.025 -2.111 0.00 0.00 +0.000 A ATOM 54 C LIG 1 13.414 1.278 -1.681 0.00 0.00 +0.000 A ATOM 55 C LIG 1 13.507 1.556 -0.319 0.00 0.00 +0.000 A ATOM 56 C LIG 1 13.360 0.530 0.616 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 1 32 TORSDOF 23