REMARK Name = BDB058710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.445 -0.904 0.713 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.405 -0.258 -0.187 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.024 1.133 -0.068 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.056 1.397 -1.030 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.567 2.644 -1.171 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.180 3.656 -0.290 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.793 3.438 0.679 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 0.937 5.199 -0.402 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.135 0.237 -1.730 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.802 0.120 -2.482 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -1.403 2.183 0.800 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.634 -0.791 -1.227 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -0.493 -2.103 -1.800 0.00 0.00 +0.354 C ATOM 14 O LIG 1 0.059 -2.376 -2.853 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.013 -3.060 -1.022 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -0.863 -3.894 -1.512 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -3.893 -1.641 -1.152 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -3.569 -0.779 -1.576 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -3.330 -2.005 0.066 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -3.588 -3.066 0.632 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -6.082 -2.808 -1.168 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -4.799 -2.482 -1.950 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -5.193 -1.689 -3.210 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -4.103 -3.779 -2.391 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -1.903 -1.257 2.037 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -2.656 -0.990 3.165 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -2.362 -1.279 4.318 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.727 -2.116 2.175 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 0.580 -1.369 2.025 0.00 0.00 -0.030 A ATOM 30 C LIG 1 1.589 -1.859 1.186 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.755 -1.119 0.974 0.00 0.00 +0.046 A ATOM 32 C LIG 1 2.936 0.114 1.602 0.00 0.00 +0.121 A ATOM 33 C LIG 1 1.975 0.569 2.504 0.00 0.00 +0.046 A ATOM 34 C LIG 1 0.810 -0.173 2.719 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.086 0.773 1.264 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 4.107 2.174 1.546 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 5.296 2.800 0.856 0.00 0.00 -0.009 A ATOM 38 C LIG 1 6.584 2.269 1.030 0.00 0.00 +0.021 A ATOM 39 C LIG 1 7.683 2.874 0.418 0.00 0.00 +0.014 A ATOM 40 I LIG 1 9.585 2.075 0.687 0.00 0.00 -0.044 I ATOM 41 C LIG 1 7.515 4.013 -0.368 0.00 0.00 +0.014 A ATOM 42 C LIG 1 6.239 4.550 -0.543 0.00 0.00 +0.001 A ATOM 43 C LIG 1 5.136 3.950 0.067 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11