REMARK Name = BDB040071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.362 0.528 1.109 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.585 1.928 1.081 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.523 2.847 0.981 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.234 2.325 0.915 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.079 3.032 0.809 0.00 0.00 +0.150 C ATOM 6 N LIG 1 2.051 1.946 0.780 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.423 0.700 0.864 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.874 -0.431 0.879 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.021 0.952 0.947 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.052 0.036 1.045 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.451 2.187 0.692 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.380 1.136 0.642 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.781 1.335 0.573 0.00 0.00 -0.032 A ATOM 14 C LIG 1 6.221 2.670 0.533 0.00 0.00 +0.004 A ATOM 15 C LIG 1 5.324 3.734 0.573 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.951 3.494 0.655 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.814 0.089 0.520 0.00 0.00 +0.080 C ATOM 18 C LIG 1 8.075 0.209 1.422 0.00 0.00 +0.177 C ATOM 19 O LIG 1 7.855 -1.116 1.968 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.502 -1.110 1.454 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 7.045 -0.302 -0.949 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.851 -0.758 -1.441 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 8.132 -1.281 -1.242 0.00 0.00 +0.168 A ATOM 24 N LIG 1 7.961 -2.588 -1.624 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.732 -3.298 -1.854 0.00 0.00 +0.151 C ATOM 26 C LIG 1 9.212 -3.098 -1.797 0.00 0.00 +0.224 A ATOM 27 N LIG 1 10.103 -2.161 -1.578 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 9.425 -1.015 -1.246 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 -1.760 4.332 0.944 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.130 4.977 1.965 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.069 4.686 1.024 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.282 4.898 -0.198 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -3.537 -0.429 1.226 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -5.736 -1.155 0.333 0.00 0.00 +0.075 C ATOM 35 N LIG 1 -4.533 -0.281 0.148 0.00 0.00 -0.292 NA ATOM 36 C LIG 1 -3.894 -0.600 -1.161 0.00 0.00 +0.102 C ATOM 37 C LIG 1 -4.843 -0.500 -2.365 0.00 0.00 +0.124 C ATOM 38 N LIG 1 -6.006 -1.411 -2.164 0.00 0.00 -0.179 NA ATOM 39 C LIG 1 -6.703 -1.035 -0.896 0.00 0.00 +0.128 C BRANCH 38 40 ATOM 40 S LIG 1 -7.005 -1.532 -3.538 0.00 0.00 +0.029 S ATOM 41 O LIG 1 -6.152 -1.780 -4.681 0.00 0.00 -0.158 OA ATOM 42 O LIG 1 -7.927 -0.418 -3.517 0.00 0.00 -0.158 OA ATOM 43 C LIG 1 -7.907 -3.033 -3.211 0.00 0.00 +0.215 C ENDBRANCH 38 40 BRANCH 34 45 ATOM 44 C LIG 1 -6.126 -1.706 2.848 0.00 0.00 +0.009 C ATOM 45 C LIG 1 -6.602 -0.918 1.621 0.00 0.00 +0.001 C ATOM 46 C LIG 1 -6.817 0.559 1.962 0.00 0.00 +0.009 C ENDBRANCH 34 45 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 9