REMARK Name = BDB030963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.076 -2.176 -0.124 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.450 -3.239 0.575 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.817 -3.206 0.713 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.601 -2.224 0.228 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.998 -1.232 -0.435 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.679 -1.167 -0.616 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.560 0.780 0.434 0.00 0.00 +0.047 A ATOM 8 C LIG 1 4.773 -0.427 -0.284 0.00 0.00 +0.065 A ATOM 9 C LIG 1 3.639 -1.252 -0.492 0.00 0.00 +0.058 A ATOM 10 C LIG 1 2.369 -0.956 -0.001 0.00 0.00 +0.009 A ATOM 11 C LIG 1 1.497 -2.022 -0.381 0.00 0.00 +0.026 A ATOM 12 C LIG 1 2.241 -2.909 -1.132 0.00 0.00 +0.093 A ATOM 13 C LIG 1 2.198 0.232 0.730 0.00 0.00 +0.012 A ATOM 14 N LIG 1 3.526 -2.441 -1.186 0.00 0.00 -0.360 N ATOM 15 H LIG 1 4.283 -2.875 -1.701 0.00 0.00 +0.165 HD ATOM 16 C LIG 1 3.290 1.084 0.932 0.00 0.00 +0.024 A BRANCH 7 18 ATOM 17 C LIG 1 5.710 2.834 1.307 0.00 0.00 +0.404 C ATOM 18 N LIG 1 5.650 1.661 0.611 0.00 0.00 -0.251 N ATOM 19 H LIG 1 6.514 1.459 0.119 0.00 0.00 +0.158 HD ATOM 20 O LIG 1 4.840 3.360 1.983 0.00 0.00 -0.226 OA BRANCH 17 22 ATOM 21 C LIG 1 7.169 4.595 1.814 0.00 0.00 +0.282 C ATOM 22 O LIG 1 6.956 3.354 1.138 0.00 0.00 -0.453 OA ENDBRANCH 17 22 ENDBRANCH 7 18 BRANCH 8 23 ATOM 23 C LIG 1 6.144 -0.861 -0.750 0.00 0.00 +0.275 C ATOM 24 F LIG 1 6.089 -1.655 -1.864 0.00 0.00 -0.200 F ATOM 25 F LIG 1 6.948 0.188 -1.099 0.00 0.00 -0.200 F ATOM 26 C LIG 1 6.866 -1.653 0.332 0.00 0.00 +0.091 C ENDBRANCH 8 23 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 0.353 -4.346 1.148 0.00 0.00 +0.421 C ATOM 28 F LIG 1 1.429 -3.932 1.871 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -0.367 -5.129 2.006 0.00 0.00 -0.166 F ATOM 30 F LIG 1 0.831 -5.205 0.205 0.00 0.00 -0.166 F ENDBRANCH 2 27 BRANCH 5 31 ATOM 31 N LIG 1 -2.728 -0.189 -0.979 0.00 0.00 -0.309 N ATOM 32 H LIG 1 -2.052 0.546 -1.162 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 -3.928 0.211 -0.250 0.00 0.00 +0.087 C ATOM 34 C LIG 1 -5.164 -0.593 -0.721 0.00 0.00 +0.103 C ATOM 35 N LIG 1 -6.432 -0.137 -0.124 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 -6.397 -0.331 0.877 0.00 0.00 +0.123 HD ATOM 37 C LIG 1 -6.698 1.296 -0.337 0.00 0.00 +0.014 C ATOM 38 C LIG 1 -7.926 1.665 0.517 0.00 0.00 +0.027 C ATOM 39 C LIG 1 -7.050 1.569 -1.811 0.00 0.00 +0.027 C ATOM 40 C LIG 1 -5.497 2.151 0.125 0.00 0.00 +0.023 C ATOM 41 C LIG 1 -4.173 1.708 -0.495 0.00 0.00 +0.025 C ENDBRANCH 31 33 ENDBRANCH 5 31 TORSDOF 7