REMARK Name = BDB040033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.588 -1.850 -0.638 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.303 -1.588 0.725 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.994 -1.331 1.177 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.977 -1.345 0.227 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.489 -1.109 0.391 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.014 -1.257 -0.961 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.005 -1.557 -1.871 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.020 -1.760 -3.071 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.258 -1.608 -1.108 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.538 -1.865 -1.566 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.395 -1.094 -1.260 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.325 -0.818 -0.237 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.720 -0.641 -0.452 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.139 -0.754 -1.790 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.242 -1.024 -2.825 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.884 -1.195 -2.560 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.724 -0.351 0.818 0.00 0.00 +0.080 C ATOM 18 C LIG 1 5.219 0.634 1.907 0.00 0.00 +0.177 C ATOM 19 O LIG 1 4.812 -0.465 2.764 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.600 -1.389 1.971 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 7.184 -0.090 0.428 0.00 0.00 +0.248 C ATOM 22 F LIG 1 7.964 -0.199 1.550 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 7.430 1.246 -0.191 0.00 0.00 +0.168 A ATOM 24 N LIG 1 8.667 1.830 -0.302 0.00 0.00 -0.318 N ATOM 25 C LIG 1 9.931 1.302 0.138 0.00 0.00 +0.151 C ATOM 26 C LIG 1 8.470 3.031 -0.908 0.00 0.00 +0.224 A ATOM 27 N LIG 1 7.193 3.187 -1.162 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 6.538 2.069 -0.708 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -1.697 -1.049 2.625 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.808 -1.939 3.148 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.142 0.180 2.808 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.792 -1.095 3.430 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -5.013 -2.111 -1.090 0.00 0.00 +0.119 C BRANCH 33 35 ATOM 34 C LIG 1 -5.264 -0.288 -2.690 0.00 0.00 +0.105 C ATOM 35 N LIG 1 -5.805 -0.936 -1.497 0.00 0.00 -0.301 NA BRANCH 35 36 ATOM 36 C LIG 1 -6.040 0.004 -0.387 0.00 0.00 +0.087 C BRANCH 36 37 ATOM 37 C LIG 1 -7.190 0.985 -0.674 0.00 0.00 +0.049 C BRANCH 37 38 ATOM 38 C LIG 1 -7.513 1.935 0.499 0.00 0.00 +0.062 C ATOM 39 C LIG 1 -7.968 1.189 1.754 0.00 0.00 +0.041 C ATOM 40 C LIG 1 -8.597 2.933 0.076 0.00 0.00 +0.041 C BRANCH 38 41 ATOM 41 O LIG 1 -6.339 2.675 0.844 0.00 0.00 -0.389 OA ATOM 42 H LIG 1 -6.099 3.232 0.083 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 11