REMARK Name = BDB014117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.755 -0.969 -0.305 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.514 -0.730 0.170 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -0.143 -0.610 -0.344 0.00 0.00 +0.161 C ATOM 4 N LIG 1 0.591 -0.410 0.964 0.00 0.00 -0.253 N ATOM 5 C LIG 1 -0.310 -0.371 2.075 0.00 0.00 +0.255 C ATOM 6 O LIG 1 -0.087 -0.226 3.264 0.00 0.00 -0.269 OA ATOM 7 C LIG 1 -1.607 -0.591 1.518 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -2.951 -0.746 1.812 0.00 0.00 +0.079 A ATOM 9 N LIG 1 -3.673 -0.985 0.703 0.00 0.00 -0.175 NA ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.983 -0.326 1.041 0.00 0.00 +0.055 A ATOM 11 C LIG 1 2.789 -0.640 0.004 0.00 0.00 +0.118 A ATOM 12 N LIG 1 4.172 -0.532 0.126 0.00 0.00 -0.282 N ATOM 13 C LIG 1 4.803 -0.111 1.282 0.00 0.00 +0.164 A ATOM 14 N LIG 1 6.106 -0.121 1.103 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 6.353 -0.552 -0.176 0.00 0.00 -0.131 NA ATOM 16 C LIG 1 3.994 0.239 2.407 0.00 0.00 -0.004 A ATOM 17 C LIG 1 4.588 0.725 3.704 0.00 0.00 +0.047 C ATOM 18 C LIG 1 5.195 -0.795 -0.761 0.00 0.00 +0.169 A ATOM 19 C LIG 1 2.649 0.128 2.270 0.00 0.00 +0.032 A BRANCH 18 20 ATOM 20 C LIG 1 5.017 -1.311 -2.136 0.00 0.00 +0.289 C ATOM 21 F LIG 1 3.862 -0.868 -2.709 0.00 0.00 -0.241 F ENDBRANCH 18 20 ENDBRANCH 4 10 BRANCH 3 22 ATOM 22 C LIG 1 0.037 0.546 -1.313 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -0.123 1.883 -0.907 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.045 2.931 -1.816 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.372 2.652 -3.140 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 0.569 3.941 -4.262 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 0.534 1.335 -3.563 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.365 0.287 -2.655 0.00 0.00 +0.007 A ENDBRANCH 3 22 BRANCH 8 29 ATOM 29 C LIG 1 -3.567 -0.667 3.230 0.00 0.00 +0.040 C ATOM 30 C LIG 1 -3.188 -1.706 4.255 0.00 0.00 +0.010 C ATOM 31 C LIG 1 -4.566 -1.710 3.662 0.00 0.00 +0.010 C ENDBRANCH 8 29 BRANCH 1 32 ATOM 32 C LIG 1 -3.181 -1.282 -1.655 0.00 0.00 +0.172 C BRANCH 32 33 ATOM 33 C LIG 1 -3.946 -0.133 -2.299 0.00 0.00 +0.182 C BRANCH 33 35 ATOM 34 C LIG 1 -3.667 1.954 -3.367 0.00 0.00 +0.194 C ATOM 35 O LIG 1 -3.014 0.806 -2.841 0.00 0.00 -0.381 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 7