REMARK Name = BDB005339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.047 -0.212 0.195 0.00 0.00 +0.164 A ATOM 2 N LIG 1 -0.146 0.143 -0.441 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -1.094 0.122 0.534 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.546 0.323 0.691 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.667 0.115 2.173 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.420 -0.234 2.777 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.158 -0.486 3.941 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.471 -0.206 1.691 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.849 -0.423 1.500 0.00 0.00 -0.221 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.895 0.304 2.880 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -5.013 0.878 2.251 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.219 1.058 2.938 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -7.556 1.770 2.117 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.329 0.671 4.266 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.476 0.835 4.941 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.242 0.106 4.914 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.036 -0.074 4.225 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.358 -0.669 -0.129 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.326 -2.050 0.137 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.066 -2.945 -0.639 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.845 -2.470 -1.691 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -5.752 -3.572 -2.650 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.889 -1.108 -1.974 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -4.148 -0.211 -1.199 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 2.936 -1.582 -0.668 0.00 0.00 +0.167 A ATOM 26 C LIG 1 2.349 -0.349 -0.461 0.00 0.00 +0.153 A ATOM 27 N LIG 1 2.925 0.833 -0.783 0.00 0.00 -0.208 NA ATOM 28 C LIG 1 4.147 0.806 -1.329 0.00 0.00 +0.218 A ATOM 29 N LIG 1 4.795 -0.346 -1.571 0.00 0.00 -0.219 NA ATOM 30 C LIG 1 4.182 -1.504 -1.239 0.00 0.00 +0.162 A BRANCH 25 32 ATOM 31 C LIG 1 3.003 -3.925 -0.322 0.00 0.00 +0.277 C ATOM 32 O LIG 1 2.254 -2.716 -0.350 0.00 0.00 -0.491 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 N LIG 1 4.746 2.003 -1.698 0.00 0.00 -0.301 N ATOM 34 C LIG 1 4.186 3.197 -1.081 0.00 0.00 +0.132 C BRANCH 33 35 ATOM 35 C LIG 1 6.199 1.976 -1.912 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 C LIG 1 7.002 1.839 -0.609 0.00 0.00 +0.174 C BRANCH 36 37 ATOM 37 O LIG 1 7.002 3.069 0.118 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 7.404 2.880 0.984 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 39 ATOM 39 C LIG 1 -0.399 0.411 -1.852 0.00 0.00 +0.083 C ATOM 40 C LIG 1 0.296 1.663 -2.384 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -0.152 -0.807 -2.741 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 9