REMARK Name = BDB022249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.294 -0.441 -0.167 0.00 0.00 +0.044 A ATOM 2 C LIG 1 0.119 -0.117 -0.489 0.00 0.00 +0.040 A ATOM 3 C LIG 1 0.583 -0.180 -1.807 0.00 0.00 +0.145 A ATOM 4 N LIG 1 1.859 0.123 -2.151 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 2.712 0.478 -1.162 0.00 0.00 +0.136 A ATOM 6 C LIG 1 2.379 0.551 0.183 0.00 0.00 +0.050 A ATOM 7 N LIG 1 -0.293 -0.597 -2.835 0.00 0.00 -0.296 N ATOM 8 C LIG 1 0.234 -0.666 -4.186 0.00 0.00 +0.154 C ATOM 9 C LIG 1 -1.591 -0.974 -2.581 0.00 0.00 +0.254 A ATOM 10 O LIG 1 -2.379 -1.378 -3.433 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 1.055 0.234 0.503 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -2.062 -0.864 -1.182 0.00 0.00 +0.094 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -1.699 -0.261 1.158 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -1.393 0.659 1.482 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 -3.369 -2.013 1.739 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -3.035 -0.521 1.745 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 -4.119 0.397 1.180 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -3.958 1.726 1.386 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -4.890 2.534 0.846 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -5.963 2.078 0.119 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -6.041 0.715 -0.032 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -5.142 -0.143 0.485 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 3.279 0.849 1.219 0.00 0.00 -0.312 N ATOM 24 H LIG 1 2.851 1.363 1.988 0.00 0.00 +0.152 HD BRANCH 23 25 ATOM 25 C LIG 1 4.693 0.860 1.269 0.00 0.00 +0.054 A ATOM 26 C LIG 1 5.370 1.772 2.101 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 4.465 2.870 3.089 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 6.763 1.756 2.096 0.00 0.00 +0.149 A ATOM 29 CL LIG 1 7.721 2.816 3.058 0.00 0.00 -0.060 Cl ATOM 30 N LIG 1 7.513 0.915 1.346 0.00 0.00 -0.242 NA ATOM 31 C LIG 1 6.843 0.044 0.568 0.00 0.00 +0.114 A ATOM 32 C LIG 1 5.460 -0.019 0.497 0.00 0.00 +0.044 A ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 5