REMARK Name = BDB038567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.389 -3.135 0.813 0.00 0.00 +0.217 A ATOM 2 N LIG 1 -2.216 -2.692 0.328 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 -2.142 -1.431 -0.131 0.00 0.00 +0.132 A ATOM 4 C LIG 1 -3.267 -0.606 -0.148 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -4.496 -1.073 0.344 0.00 0.00 -0.009 A ATOM 6 C LIG 1 -4.542 -2.376 0.840 0.00 0.00 +0.075 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.898 -0.961 -0.599 0.00 0.00 -0.247 N ATOM 8 C LIG 1 0.268 -1.724 -0.663 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.496 -2.893 -0.412 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.325 -0.828 -1.150 0.00 0.00 +0.046 A ATOM 11 C LIG 1 0.777 0.431 -1.362 0.00 0.00 +0.024 A ATOM 12 C LIG 1 1.555 1.476 -1.826 0.00 0.00 +0.126 A ATOM 13 C LIG 1 2.910 1.216 -2.073 0.00 0.00 +0.051 A ATOM 14 C LIG 1 3.470 -0.070 -1.857 0.00 0.00 -0.029 A ATOM 15 C LIG 1 2.657 -1.109 -1.385 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.672 0.410 -1.016 0.00 0.00 +0.155 C BRANCH 12 17 ATOM 17 O LIG 1 0.912 2.667 -1.998 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 1.698 3.756 -2.471 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 4.939 -0.313 -2.118 0.00 0.00 +0.116 C BRANCH 19 20 ATOM 20 N LIG 1 5.817 0.278 -1.107 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 5.541 1.246 -0.953 0.00 0.00 +0.122 HD BRANCH 20 22 ATOM 22 C LIG 1 5.777 -0.445 0.171 0.00 0.00 +0.116 C BRANCH 22 23 ATOM 23 C LIG 1 6.845 0.027 1.189 0.00 0.00 +0.078 C ATOM 24 C LIG 1 6.894 1.555 1.492 0.00 0.00 +0.036 C ATOM 25 C LIG 1 8.122 1.678 0.577 0.00 0.00 +0.006 C ATOM 26 C LIG 1 8.309 0.155 0.671 0.00 0.00 +0.036 C BRANCH 23 27 ATOM 27 O LIG 1 6.724 -0.782 2.388 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 7.019 -1.671 2.124 0.00 0.00 +0.210 HD ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -5.712 -0.233 0.316 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.827 1.000 1.007 0.00 0.00 +0.030 A ATOM 31 C LIG 1 -7.034 1.720 0.942 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -8.097 1.245 0.186 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -9.233 1.952 0.131 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -7.999 0.053 -0.512 0.00 0.00 +0.039 A ATOM 35 C LIG 1 -6.816 -0.682 -0.443 0.00 0.00 +0.012 A BRANCH 30 36 ATOM 36 C LIG 1 -4.738 1.536 1.825 0.00 0.00 +0.164 A ATOM 37 N LIG 1 -4.140 2.766 1.673 0.00 0.00 -0.317 N ATOM 38 C LIG 1 -4.410 3.763 0.671 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -3.179 2.851 2.632 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -3.165 1.745 3.335 0.00 0.00 -0.138 NA ATOM 41 N LIG 1 -4.138 0.918 2.826 0.00 0.00 -0.129 NA ENDBRANCH 30 36 ENDBRANCH 5 29 BRANCH 1 42 ATOM 42 O LIG 1 -3.495 -4.426 1.291 0.00 0.00 -0.477 OA BRANCH 42 44 ATOM 43 C LIG 1 -1.981 -5.851 0.029 0.00 0.00 +0.048 C ATOM 44 C LIG 1 -2.256 -5.141 1.344 0.00 0.00 +0.227 C ENDBRANCH 42 44 ENDBRANCH 1 42 TORSDOF 11