REMARK Name = BDB027244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.370 -0.726 -0.232 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -0.695 -0.223 0.528 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -1.788 -1.065 0.814 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.799 -2.384 0.364 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -0.772 -2.885 -0.360 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 0.267 -2.061 -0.635 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.913 -3.322 0.625 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.196 -4.363 -0.282 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -4.241 -5.254 -0.051 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -4.483 -6.229 -0.938 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.026 -5.135 1.086 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -6.031 -5.993 1.310 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.773 -4.127 2.006 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.723 -3.229 1.777 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 3.826 0.715 0.135 0.00 0.00 +0.041 C ATOM 16 C LIG 1 2.575 -0.155 0.469 0.00 0.00 +0.127 C ATOM 17 N LIG 1 1.487 0.084 -0.520 0.00 0.00 -0.327 N ATOM 18 C LIG 1 1.898 0.106 -1.940 0.00 0.00 +0.105 C ATOM 19 C LIG 1 3.312 -0.422 -2.134 0.00 0.00 +0.021 C ATOM 20 C LIG 1 4.342 0.321 -1.277 0.00 0.00 +0.025 C BRANCH 15 21 ATOM 21 N LIG 1 3.417 2.140 0.165 0.00 0.00 -0.323 NA ATOM 22 H LIG 1 4.184 2.710 -0.206 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 2.630 2.265 -0.472 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 24 ATOM 24 C LIG 1 4.899 0.484 1.222 0.00 0.00 +0.119 C BRANCH 24 28 ATOM 25 N LIG 1 7.113 1.059 2.016 0.00 0.00 -0.329 N ATOM 26 H LIG 1 7.950 1.627 1.961 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 6.840 0.721 2.928 0.00 0.00 +0.145 HD ATOM 28 C LIG 1 6.195 1.247 1.021 0.00 0.00 +0.212 C ATOM 29 O LIG 1 6.455 1.961 0.061 0.00 0.00 -0.276 OA ENDBRANCH 24 28 ENDBRANCH 15 24 ENDBRANCH 1 17 BRANCH 2 30 ATOM 30 C LIG 1 -0.733 1.210 1.002 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 -1.458 2.053 0.072 0.00 0.00 -0.310 N ATOM 32 C LIG 1 -2.793 2.348 0.118 0.00 0.00 +0.166 A ATOM 33 C LIG 1 -2.999 3.214 -0.945 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -4.311 3.677 -1.134 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -5.278 3.243 -0.294 0.00 0.00 -0.219 NA ATOM 36 C LIG 1 -4.929 2.404 0.705 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -1.821 3.443 -1.630 0.00 0.00 -0.231 NA ATOM 38 N LIG 1 -3.710 1.900 0.993 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -0.917 2.738 -0.982 0.00 0.00 +0.202 A BRANCH 34 40 ATOM 40 N LIG 1 -4.671 4.548 -2.156 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -5.654 4.482 -2.383 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -4.008 4.558 -2.923 0.00 0.00 +0.144 HD ENDBRANCH 34 40 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8