REMARK Name = BDB031499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.669 -0.777 -0.270 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.225 0.357 0.426 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.859 0.569 0.511 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.135 1.665 1.159 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.223 1.393 1.050 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.466 0.236 0.184 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.674 2.640 1.646 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.076 -0.280 -0.067 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.355 -1.392 -0.756 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.525 -2.232 -1.314 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.723 -1.645 -0.862 0.00 0.00 +0.042 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.133 0.626 -1.151 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.690 1.738 -1.897 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.296 2.080 -3.111 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.345 1.310 -3.604 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.092 1.736 -5.092 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.788 0.197 -2.899 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.183 -0.147 -1.687 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.151 -1.060 -0.406 0.00 0.00 +0.071 C BRANCH 19 20 ATOM 20 C LIG 1 4.738 -0.530 -1.728 0.00 0.00 +0.152 C BRANCH 20 25 ATOM 21 C LIG 1 9.546 0.935 -1.569 0.00 0.00 +0.172 C ATOM 22 N LIG 1 8.332 0.157 -1.624 0.00 0.00 -0.274 N ATOM 23 N LIG 1 8.407 -1.185 -1.657 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 7.131 -1.573 -1.698 0.00 0.00 +0.140 A ATOM 25 C LIG 1 6.229 -0.482 -1.692 0.00 0.00 +0.019 A ATOM 26 C LIG 1 7.051 0.627 -1.648 0.00 0.00 +0.114 A ENDBRANCH 20 25 BRANCH 20 27 ATOM 27 O LIG 1 4.298 -1.362 -2.806 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 4.747 -1.035 -3.605 0.00 0.00 +0.210 HD ENDBRANCH 20 27 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -2.296 -0.701 0.874 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.775 -1.266 2.083 0.00 0.00 +0.185 C BRANCH 30 31 ATOM 31 C LIG 1 -2.732 -2.305 2.637 0.00 0.00 +0.081 C ATOM 32 C LIG 1 -3.270 -3.365 1.686 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -4.198 -2.317 2.228 0.00 0.00 +0.025 C BRANCH 31 34 ATOM 34 C LIG 1 -2.406 -2.740 3.975 0.00 0.00 +0.072 C ATOM 35 N LIG 1 -2.146 -3.120 5.039 0.00 0.00 -0.196 NA ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -2.203 2.407 1.422 0.00 0.00 +0.168 C BRANCH 36 37 ATOM 37 C LIG 1 -3.611 1.955 1.663 0.00 0.00 +0.081 A ATOM 38 N LIG 1 -3.932 1.447 2.919 0.00 0.00 -0.142 N ATOM 39 O LIG 1 -3.070 1.337 3.841 0.00 0.00 -0.164 OA ATOM 40 C LIG 1 -5.240 1.047 3.164 0.00 0.00 +0.135 A ATOM 41 C LIG 1 -6.234 1.133 2.192 0.00 0.00 +0.041 A ATOM 42 C LIG 1 -5.907 1.643 0.945 0.00 0.00 +0.044 A ATOM 43 CL LIG 1 -7.109 1.754 -0.277 0.00 0.00 -0.083 Cl ATOM 44 C LIG 1 -4.610 2.064 0.677 0.00 0.00 +0.046 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11