REMARK Name = BDB049136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.325 1.666 -0.050 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -2.919 3.276 -1.407 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -2.573 2.511 -0.286 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -3.639 2.673 0.674 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -4.583 3.532 0.117 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -5.759 3.912 0.776 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -5.975 3.393 2.053 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.056 2.535 2.648 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -7.408 3.825 2.906 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -3.885 2.169 1.972 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -4.115 3.894 -1.118 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -4.579 4.533 -1.750 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -2.628 4.350 -3.503 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -2.279 3.527 -2.671 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -1.241 2.704 -2.912 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -0.886 3.044 -3.762 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -0.076 2.512 -0.016 0.00 0.00 +0.178 A ATOM 18 N LIG 1 1.240 2.060 0.067 0.00 0.00 -0.195 N ATOM 19 N LIG 1 2.049 3.121 -0.203 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 1.268 4.178 -0.302 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -0.039 3.827 -0.178 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 1.829 0.801 0.369 0.00 0.00 +0.069 A ATOM 23 C LIG 1 1.138 -0.216 1.028 0.00 0.00 +0.031 A ATOM 24 C LIG 1 1.770 -1.436 1.301 0.00 0.00 +0.048 A ATOM 25 C LIG 1 3.092 -1.661 0.921 0.00 0.00 +0.121 A ATOM 26 C LIG 1 3.801 -0.636 0.303 0.00 0.00 +0.048 A ATOM 27 C LIG 1 3.177 0.587 0.033 0.00 0.00 +0.031 A BRANCH 25 28 ATOM 28 O LIG 1 3.595 -2.889 1.250 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 4.652 -3.400 0.429 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 6.036 -3.075 0.946 0.00 0.00 -0.010 A ATOM 31 C LIG 1 6.281 -2.863 2.311 0.00 0.00 +0.007 A ATOM 32 C LIG 1 7.572 -2.589 2.766 0.00 0.00 +0.000 A ATOM 33 C LIG 1 8.634 -2.533 1.865 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.407 -2.754 0.508 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.117 -3.030 0.052 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 36 ATOM 36 N LIG 1 -1.227 0.618 -1.082 0.00 0.00 -0.300 NA ATOM 37 H LIG 1 -1.154 1.114 -1.979 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 -2.353 -0.325 -1.159 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -2.466 -1.224 0.084 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -3.290 -2.497 -0.145 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -4.187 -2.405 -1.371 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -3.379 -2.124 -2.638 0.00 0.00 +0.002 C ATOM 43 C LIG 1 -2.179 -1.198 -2.411 0.00 0.00 +0.019 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 10