REMARK Name = BDB040125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.506 1.936 -0.312 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.834 0.871 0.299 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.252 -0.140 0.832 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.603 1.156 0.198 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.667 0.399 0.654 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.962 0.884 0.426 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.136 2.119 -0.247 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.041 2.877 -0.704 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.769 2.365 -0.466 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.568 2.925 -0.828 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 5.217 1.259 -0.025 0.00 0.00 -0.033 A ATOM 12 C LIG 1 3.810 1.145 0.084 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.914 2.088 -0.442 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.456 3.195 -1.106 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.837 3.341 -1.244 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.700 2.385 -0.714 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 6.202 0.139 0.583 0.00 0.00 +0.062 C ATOM 18 C LIG 1 5.876 -0.364 2.018 0.00 0.00 +0.175 C ATOM 19 O LIG 1 7.264 -0.233 2.410 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.503 0.639 1.275 0.00 0.00 +0.175 C BRANCH 17 21 ATOM 21 C LIG 1 6.362 -0.978 -0.460 0.00 0.00 +0.161 C BRANCH 21 25 ATOM 22 C LIG 1 10.601 -3.321 -0.522 0.00 0.00 +0.090 C ATOM 23 C LIG 1 9.187 -2.994 -0.258 0.00 0.00 +0.148 A ATOM 24 N LIG 1 8.623 -1.847 -0.659 0.00 0.00 -0.155 NA ATOM 25 N LIG 1 7.372 -1.984 -0.179 0.00 0.00 -0.251 N ATOM 26 C LIG 1 7.209 -3.189 0.428 0.00 0.00 +0.219 A ATOM 27 N LIG 1 8.343 -3.850 0.401 0.00 0.00 -0.220 NA ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -2.230 4.181 -1.430 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -1.752 4.131 -2.704 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -3.525 4.582 -1.526 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.562 5.204 -0.827 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -4.170 0.099 0.909 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 N LIG 1 -5.123 -0.218 -0.173 0.00 0.00 -0.293 NA ATOM 34 C LIG 1 -6.404 -0.815 0.322 0.00 0.00 +0.074 C ATOM 35 C LIG 1 -6.208 -2.272 0.863 0.00 0.00 +0.103 C ATOM 36 N LIG 1 -5.542 -3.212 -0.065 0.00 0.00 -0.303 NA ATOM 37 C LIG 1 -6.460 -3.670 -1.109 0.00 0.00 +0.105 C ATOM 38 C LIG 1 -4.337 -2.597 -0.648 0.00 0.00 +0.099 C ATOM 39 C LIG 1 -4.532 -1.152 -1.162 0.00 0.00 +0.100 C BRANCH 34 40 ATOM 40 C LIG 1 -7.185 0.100 1.321 0.00 0.00 +0.001 C ATOM 41 C LIG 1 -8.554 -0.485 1.698 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -7.407 1.505 0.741 0.00 0.00 +0.009 C ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8