REMARK Name = BDB054004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.831 0.820 -0.774 0.00 0.00 +0.240 C ATOM 2 N LIG 1 3.960 1.244 0.224 0.00 0.00 -0.280 N ATOM 3 C LIG 1 4.093 0.986 1.671 0.00 0.00 +0.189 C ATOM 4 C LIG 1 3.567 -0.418 1.992 0.00 0.00 +0.069 C ATOM 5 C LIG 1 2.214 -0.648 1.340 0.00 0.00 -0.040 A ATOM 6 C LIG 1 1.753 0.185 0.293 0.00 0.00 -0.023 A ATOM 7 C LIG 1 0.502 -0.068 -0.298 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -0.277 -1.145 0.123 0.00 0.00 +0.121 A ATOM 9 C LIG 1 0.193 -1.969 1.148 0.00 0.00 +0.046 A ATOM 10 C LIG 1 1.429 -1.730 1.751 0.00 0.00 +0.007 A ATOM 11 C LIG 1 2.566 1.385 -0.175 0.00 0.00 +0.144 C ATOM 12 O LIG 1 4.585 0.956 -1.972 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 7.200 0.356 -1.130 0.00 0.00 +0.005 C ATOM 14 C LIG 1 6.110 0.184 -0.367 0.00 0.00 +0.067 C BRANCH 13 17 ATOM 15 C LIG 1 10.892 -0.695 -1.308 0.00 0.00 +0.035 C ATOM 16 C LIG 1 9.562 -0.075 -1.593 0.00 0.00 -0.030 C ATOM 17 C LIG 1 8.474 -0.256 -0.829 0.00 0.00 -0.004 C ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 3 18 ATOM 18 C LIG 1 5.430 1.376 2.303 0.00 0.00 +0.326 C ATOM 19 O LIG 1 6.062 2.397 2.084 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O LIG 1 5.900 0.482 3.195 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 6.738 0.888 3.510 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 8 22 ATOM 22 O LIG 1 -1.505 -1.498 -0.360 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 -2.044 -0.793 -1.484 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 -2.798 0.466 -1.055 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 -4.090 0.157 -0.388 0.00 0.00 +0.086 A ATOM 26 C LIG 1 -4.350 -0.183 0.917 0.00 0.00 +0.126 A ATOM 27 C LIG 1 -3.533 -0.387 2.124 0.00 0.00 +0.088 C ATOM 28 O LIG 1 -5.694 -0.370 1.038 0.00 0.00 -0.441 OA ATOM 29 C LIG 1 -6.224 -0.132 -0.222 0.00 0.00 +0.223 A ATOM 30 N LIG 1 -5.272 0.189 -1.091 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 -7.634 -0.221 -0.530 0.00 0.00 +0.010 C ATOM 32 C LIG 1 -8.469 -0.561 0.479 0.00 0.00 -0.022 C ATOM 33 C LIG 1 -9.959 -0.690 0.433 0.00 0.00 +0.035 C BRANCH 31 34 ATOM 34 C LIG 1 -8.136 0.031 -1.943 0.00 0.00 +0.037 C ATOM 35 C LIG 1 -8.379 1.510 -2.207 0.00 0.00 +0.009 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 10