REMARK Name = BDB041251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.379 -0.170 1.191 0.00 0.00 -0.326 N ATOM 2 H LIG 1 0.130 0.150 2.013 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.208 -0.432 2.747 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.760 -0.065 1.476 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.609 0.302 0.496 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.922 0.325 0.789 0.00 0.00 +0.169 A ATOM 7 N LIG 1 -4.452 -0.013 1.978 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.574 -0.378 2.933 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.835 0.688 -0.280 0.00 0.00 +0.102 A ATOM 10 C LIG 1 -4.962 -0.075 -1.442 0.00 0.00 +0.062 A ATOM 11 N LIG 1 -5.814 0.285 -2.439 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -6.538 1.396 -2.260 0.00 0.00 +0.225 A ATOM 13 N LIG 1 -6.497 2.193 -1.192 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 -5.640 1.817 -0.221 0.00 0.00 +0.229 A BRANCH 10 15 ATOM 15 C LIG 1 -4.157 -1.346 -1.664 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -4.800 -2.553 -2.311 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -4.463 -2.585 -0.851 0.00 0.00 +0.010 C ENDBRANCH 10 15 BRANCH 14 18 ATOM 18 O LIG 1 -5.522 2.631 0.894 0.00 0.00 -0.479 OA ATOM 19 C LIG 1 -6.431 3.726 0.907 0.00 0.00 +0.279 C ENDBRANCH 14 18 ENDBRANCH 6 9 BRANCH 3 21 ATOM 20 C LIG 1 -1.755 -1.249 4.931 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -1.270 -0.778 3.680 0.00 0.00 -0.490 OA ENDBRANCH 3 21 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 0.048 0.481 -0.041 0.00 0.00 +0.110 C BRANCH 22 23 ATOM 23 C LIG 1 1.518 0.288 -0.235 0.00 0.00 -0.004 C ATOM 24 C LIG 1 2.242 -1.069 -0.380 0.00 0.00 +0.006 C ATOM 25 C LIG 1 3.032 -0.525 -1.581 0.00 0.00 +0.011 C ATOM 26 C LIG 1 4.121 -0.046 -0.633 0.00 0.00 +0.039 C ATOM 27 C LIG 1 3.431 1.307 -0.496 0.00 0.00 +0.011 C ATOM 28 C LIG 1 3.352 -0.581 0.566 0.00 0.00 +0.011 C ATOM 29 C LIG 1 2.642 0.774 0.708 0.00 0.00 +0.006 C ATOM 30 C LIG 1 2.319 0.828 -1.440 0.00 0.00 +0.006 C BRANCH 26 31 ATOM 31 C LIG 1 5.603 -0.224 -0.856 0.00 0.00 +0.117 A ATOM 32 N LIG 1 6.267 -1.414 -1.003 0.00 0.00 -0.336 N ATOM 33 C LIG 1 5.681 -2.731 -0.974 0.00 0.00 +0.150 C ATOM 34 C LIG 1 7.593 -1.137 -1.183 0.00 0.00 +0.119 A ATOM 35 C LIG 1 7.700 0.243 -1.139 0.00 0.00 +0.162 A ATOM 36 N LIG 1 6.440 0.788 -0.933 0.00 0.00 -0.228 NA BRANCH 35 37 ATOM 37 C LIG 1 8.930 1.093 -1.280 0.00 0.00 +0.436 C ATOM 38 F LIG 1 10.047 0.337 -1.475 0.00 0.00 -0.164 F ATOM 39 F LIG 1 8.856 1.944 -2.338 0.00 0.00 -0.164 F ATOM 40 F LIG 1 9.169 1.848 -0.176 0.00 0.00 -0.164 F ENDBRANCH 35 37 ENDBRANCH 26 31 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9