REMARK Name = BDB053607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.556 1.343 0.213 0.00 0.00 +0.099 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.339 0.425 -0.155 0.00 0.00 +0.043 C ATOM 3 C LIG 1 -0.743 -0.925 -0.765 0.00 0.00 +0.114 C ATOM 4 N LIG 1 0.397 -1.847 -0.893 0.00 0.00 -0.301 N ATOM 5 C LIG 1 0.116 -3.205 -0.861 0.00 0.00 +0.219 C ATOM 6 O LIG 1 -1.055 -3.602 -0.801 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 1.711 -1.230 -1.080 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.613 0.121 -1.778 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.770 1.114 -0.979 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 1.215 -4.264 -0.917 0.00 0.00 +0.077 C ATOM 11 C LIG 1 1.863 -4.445 -2.292 0.00 0.00 +0.031 C ATOM 12 C LIG 1 3.249 -4.992 -1.960 0.00 0.00 +0.051 C ATOM 13 C LIG 1 3.649 -4.220 -0.706 0.00 0.00 +0.019 C ATOM 14 C LIG 1 2.356 -4.134 0.102 0.00 0.00 +0.014 C BRANCH 12 15 ATOM 15 N LIG 1 4.191 -4.838 -3.055 0.00 0.00 -0.327 NA ATOM 16 H LIG 1 4.287 -3.856 -3.308 0.00 0.00 +0.118 HD ATOM 17 H LIG 1 5.117 -5.146 -2.759 0.00 0.00 +0.118 HD ENDBRANCH 12 15 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -2.136 0.898 1.584 0.00 0.00 +0.026 A ATOM 19 C LIG 1 -1.449 1.136 2.799 0.00 0.00 +0.134 A ATOM 20 C LIG 1 -2.000 0.774 4.038 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -3.217 0.106 4.093 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -3.891 -0.187 2.914 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -3.360 0.205 1.679 0.00 0.00 +0.010 A BRANCH 19 24 ATOM 24 O LIG 1 -0.245 1.814 2.751 0.00 0.00 -0.455 OA BRANCH 24 25 ATOM 25 C LIG 1 0.820 1.317 3.478 0.00 0.00 +0.131 A ATOM 26 C LIG 1 1.675 2.253 4.081 0.00 0.00 -0.008 A ATOM 27 C LIG 1 1.401 3.726 3.978 0.00 0.00 +0.047 C ATOM 28 C LIG 1 2.793 1.792 4.790 0.00 0.00 +0.007 A ATOM 29 C LIG 1 3.060 0.425 4.884 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.219 -0.496 4.265 0.00 0.00 +0.004 A ATOM 31 C LIG 1 1.103 -0.053 3.556 0.00 0.00 +0.046 A ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 O LIG 1 -1.091 2.699 0.353 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 -0.565 2.748 1.171 0.00 0.00 +0.211 HD ENDBRANCH 1 32 BRANCH 1 34 ATOM 34 C LIG 1 -2.652 1.425 -0.896 0.00 0.00 +0.040 C BRANCH 34 35 ATOM 35 C LIG 1 -2.219 2.018 -2.244 0.00 0.00 +0.005 C BRANCH 35 36 ATOM 36 C LIG 1 -3.421 2.197 -3.179 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 -3.013 2.677 -4.572 0.00 0.00 +0.159 C BRANCH 37 39 ATOM 38 C LIG 1 -2.966 5.032 -4.237 0.00 0.00 +0.193 C ATOM 39 O LIG 1 -2.222 3.863 -4.551 0.00 0.00 -0.383 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 12