REMARK Name = BDB005275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.893 0.387 -0.962 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.039 -0.191 -0.008 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.222 0.121 -0.414 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.641 -0.088 -0.022 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.293 0.498 -1.240 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.393 1.182 -2.089 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.631 1.872 -3.067 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.093 0.852 -1.556 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.202 1.065 -1.874 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.699 0.603 -1.351 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.532 -0.534 -1.324 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.006 -1.942 -1.372 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.927 -0.357 -1.329 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.486 0.918 -1.417 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.655 2.028 -1.512 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.343 3.600 -1.638 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.270 1.877 -1.489 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.039 0.667 1.251 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.753 0.058 2.312 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -3.216 -1.372 2.291 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.115 0.829 3.436 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.768 2.175 3.529 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.217 3.082 4.919 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.067 2.784 2.501 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.712 2.040 1.374 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 29 ATOM 26 C LIG 1 6.078 0.294 -0.978 0.00 0.00 +0.218 A ATOM 27 N LIG 1 5.441 -0.878 -1.064 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 4.091 -0.842 -1.068 0.00 0.00 +0.230 A ATOM 29 C LIG 1 3.348 0.318 -0.964 0.00 0.00 +0.097 A ATOM 30 C LIG 1 4.107 1.465 -0.920 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.457 1.478 -0.912 0.00 0.00 -0.222 NA BRANCH 26 33 ATOM 32 C LIG 1 8.129 1.343 -1.587 0.00 0.00 +0.128 C ATOM 33 N LIG 1 7.464 0.222 -0.960 0.00 0.00 -0.316 N ATOM 34 H LIG 1 7.706 -0.689 -1.332 0.00 0.00 +0.149 HD ENDBRANCH 26 33 BRANCH 28 35 ATOM 35 O LIG 1 3.398 -2.039 -1.162 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.238 -3.164 -1.405 0.00 0.00 +0.279 C ENDBRANCH 28 35 ENDBRANCH 1 29 BRANCH 2 37 ATOM 37 C LIG 1 1.449 -0.938 1.177 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.190 -0.176 2.475 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.854 -2.344 1.216 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6