REMARK Name = BDB049621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.959 -0.121 1.599 0.00 0.00 +0.196 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.254 0.233 0.931 0.00 0.00 +0.052 A ATOM 3 N LIG 1 2.298 0.748 -0.346 0.00 0.00 -0.354 N ATOM 4 H LIG 1 1.480 0.939 -0.917 0.00 0.00 +0.166 HD ATOM 5 C LIG 1 3.598 0.980 -0.728 0.00 0.00 +0.079 A ATOM 6 C LIG 1 4.405 0.609 0.340 0.00 0.00 +0.090 A ATOM 7 N LIG 1 5.756 0.707 0.314 0.00 0.00 -0.253 NA ATOM 8 C LIG 1 6.272 1.194 -0.834 0.00 0.00 +0.112 A ATOM 9 C LIG 1 5.542 1.587 -1.945 0.00 0.00 +0.037 A ATOM 10 C LIG 1 4.151 1.483 -1.908 0.00 0.00 +0.086 A ATOM 11 C LIG 1 3.562 0.145 1.376 0.00 0.00 +0.054 A BRANCH 10 12 ATOM 12 C LIG 1 3.278 1.871 -3.031 0.00 0.00 +0.339 C ATOM 13 O LIG 1 2.062 1.795 -3.043 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 3.967 2.334 -4.087 0.00 0.00 -0.477 OA ATOM 15 H LIG 1 3.276 2.550 -4.748 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 0.712 -1.620 1.588 0.00 0.00 +0.005 A ATOM 17 C LIG 1 0.961 -2.432 2.707 0.00 0.00 +0.047 A ATOM 18 CL LIG 1 1.549 -1.790 4.201 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 0.734 -3.812 2.653 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.261 -4.405 1.484 0.00 0.00 +0.001 A ATOM 21 C LIG 1 0.018 -3.620 0.362 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.246 -2.244 0.412 0.00 0.00 +0.008 A ENDBRANCH 1 16 BRANCH 1 23 ATOM 23 O LIG 1 -0.065 0.563 0.856 0.00 0.00 -0.366 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.218 0.848 1.650 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -2.283 1.496 0.769 0.00 0.00 +0.047 C BRANCH 25 28 ATOM 26 C LIG 1 -3.776 -1.191 1.040 0.00 0.00 +0.105 C ATOM 27 N LIG 1 -3.907 -0.310 -0.102 0.00 0.00 -0.302 NA ATOM 28 C LIG 1 -2.786 0.598 -0.386 0.00 0.00 +0.059 C ATOM 29 C LIG 1 -3.423 1.440 -1.496 0.00 0.00 +0.020 C ATOM 30 C LIG 1 -4.873 1.616 -1.067 0.00 0.00 +0.017 C ATOM 31 C LIG 1 -5.132 0.487 -0.078 0.00 0.00 +0.084 C ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8