REMARK Name = BDB005328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.335 -0.632 0.778 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.610 -0.223 -0.347 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.688 -0.514 -0.061 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.022 -0.417 -0.680 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.848 -0.969 0.432 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -2.068 -1.400 1.544 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.421 -2.017 2.535 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.714 -1.056 1.183 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.526 -1.124 1.715 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.230 -1.080 0.383 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -5.041 -0.797 1.641 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.535 -0.227 2.605 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.400 -1.126 1.579 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -7.214 -0.925 2.767 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -7.024 -1.447 0.387 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -6.332 -1.533 -0.754 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.110 -1.902 -2.244 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.902 -1.358 -0.750 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 3.700 -1.408 0.483 0.00 0.00 +0.230 A ATOM 20 C LIG 1 2.771 -0.511 0.963 0.00 0.00 +0.097 A ATOM 21 C LIG 1 3.312 0.498 1.720 0.00 0.00 +0.131 A ATOM 22 N LIG 1 4.636 0.664 1.923 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 5.474 -0.238 1.383 0.00 0.00 +0.220 A ATOM 24 N LIG 1 5.033 -1.277 0.656 0.00 0.00 -0.179 NA BRANCH 23 25 ATOM 25 N LIG 1 6.844 -0.102 1.601 0.00 0.00 -0.306 N ATOM 26 C LIG 1 7.688 -0.792 0.641 0.00 0.00 +0.132 C ATOM 27 C LIG 1 7.267 1.224 2.022 0.00 0.00 +0.132 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 4.218 -3.483 -0.477 0.00 0.00 +0.279 C ATOM 29 O LIG 1 3.234 -2.476 -0.266 0.00 0.00 -0.479 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.417 0.999 -1.062 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -2.661 1.320 -2.407 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.022 2.619 -2.776 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.146 3.618 -1.806 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -2.908 3.311 -0.464 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.546 2.013 -0.095 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -3.516 4.950 -2.187 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -3.811 6.026 -2.506 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 1.067 0.456 -1.554 0.00 0.00 +0.083 C ATOM 39 C LIG 1 2.064 -0.344 -2.389 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.565 1.873 -1.276 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7