REMARK Name = BDB003324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.501 0.773 -1.771 0.00 0.00 -0.283 N ATOM 2 C LIG 1 -0.449 0.233 -0.993 0.00 0.00 +0.039 A ATOM 3 C LIG 1 0.891 0.305 -1.416 0.00 0.00 -0.025 A ATOM 4 C LIG 1 1.918 -0.259 -0.639 0.00 0.00 +0.014 A ATOM 5 C LIG 1 1.646 -0.893 0.581 0.00 0.00 -0.006 A ATOM 6 C LIG 1 0.318 -0.986 1.021 0.00 0.00 +0.027 A ATOM 7 C LIG 1 1.259 0.957 -2.723 0.00 0.00 +0.038 C ATOM 8 C LIG 1 0.173 1.912 -3.179 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -0.702 -0.422 0.226 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -1.175 1.206 -3.138 0.00 0.00 +0.113 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.210 1.835 0.357 0.00 0.00 +0.128 A ATOM 12 N LIG 1 -2.965 1.553 -0.092 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -2.831 1.038 -1.347 0.00 0.00 +0.153 A ATOM 14 C LIG 1 -3.947 0.772 -2.191 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -5.221 1.087 -1.665 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.361 0.844 -2.445 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -6.234 0.292 -3.711 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.965 0.001 -4.159 0.00 0.00 +0.111 A ATOM 19 N LIG 1 -3.846 0.228 -3.438 0.00 0.00 -0.252 NA ATOM 20 C LIG 1 -5.354 1.626 -0.385 0.00 0.00 +0.043 A BRANCH 11 24 ATOM 21 C LIG 1 -2.929 3.000 3.722 0.00 0.00 +0.128 C ATOM 22 N LIG 1 -3.082 2.512 2.379 0.00 0.00 -0.313 N ATOM 23 H LIG 1 -2.267 2.211 1.848 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -4.299 2.394 1.744 0.00 0.00 +0.262 C ATOM 25 O LIG 1 -5.377 2.703 2.236 0.00 0.00 -0.269 OA ENDBRANCH 11 24 ENDBRANCH 1 13 BRANCH 5 26 ATOM 26 C LIG 1 2.755 -1.437 1.340 0.00 0.00 +0.020 A ATOM 27 C LIG 1 3.639 -2.377 0.854 0.00 0.00 +0.118 A ATOM 28 N LIG 1 4.542 -2.602 1.852 0.00 0.00 -0.250 N ATOM 29 N LIG 1 4.295 -1.887 2.966 0.00 0.00 -0.178 NA ATOM 30 C LIG 1 3.214 -1.167 2.647 0.00 0.00 +0.143 A BRANCH 28 31 ATOM 31 C LIG 1 5.665 -3.509 1.823 0.00 0.00 +0.308 C BRANCH 31 32 ATOM 32 S LIG 1 7.166 -2.792 1.208 0.00 0.00 -0.014 S ATOM 33 O LIG 1 6.940 -2.341 -0.153 0.00 0.00 -0.173 OA ATOM 34 O LIG 1 8.240 -3.731 1.487 0.00 0.00 -0.173 OA ATOM 35 C LIG 1 7.436 -1.360 2.228 0.00 0.00 +0.196 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 5 26 BRANCH 6 36 ATOM 36 C LIG 1 -0.056 -1.671 2.310 0.00 0.00 +0.372 C ATOM 37 F LIG 1 -1.396 -1.897 2.439 0.00 0.00 -0.204 F ATOM 38 F LIG 1 0.292 -0.939 3.406 0.00 0.00 -0.204 F ENDBRANCH 6 36 TORSDOF 6