REMARK Name = BDB005318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.089 0.401 0.607 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.105 -0.483 0.140 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.079 0.161 0.329 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.537 -0.036 0.126 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.025 1.186 0.847 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.992 2.091 1.188 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.078 3.216 1.651 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.219 1.362 0.899 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.550 1.539 1.038 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.398 1.519 0.900 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.346 0.662 1.494 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.970 -0.563 2.283 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.710 0.997 1.419 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.122 2.186 0.818 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.173 3.057 0.295 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.678 4.533 -0.431 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.818 2.735 0.342 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.953 -0.028 -1.349 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.806 -1.008 -1.912 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -3.411 -2.136 -1.122 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.172 -0.912 -3.270 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.696 0.121 -4.073 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.154 0.201 -5.729 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -1.856 1.085 -3.539 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.494 1.014 -2.193 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.109 -0.851 1.421 0.00 0.00 +0.131 A ATOM 27 C LIG 1 3.530 0.141 0.617 0.00 0.00 +0.059 A ATOM 28 C LIG 1 4.367 0.945 -0.171 0.00 0.00 +0.021 A ATOM 29 C LIG 1 5.754 0.732 -0.201 0.00 0.00 -0.021 A ATOM 30 C LIG 1 6.304 -0.291 0.584 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.485 -1.085 1.387 0.00 0.00 +0.047 A BRANCH 26 33 ATOM 32 C LIG 1 3.204 -1.073 3.516 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.337 -1.660 2.218 0.00 0.00 -0.494 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 6.650 1.612 -1.030 0.00 0.00 +0.191 C BRANCH 34 35 ATOM 35 O LIG 1 7.341 2.533 -0.199 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 6.787 2.692 0.585 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.341 -1.804 -0.433 0.00 0.00 +0.083 C ATOM 38 C LIG 1 0.598 -2.907 0.318 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.062 -1.851 -1.934 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7