REMARK Name = BDB039987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.058 0.205 -1.469 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.097 0.809 -1.977 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.250 1.792 -2.677 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.238 0.015 -1.503 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.586 0.215 -1.740 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.500 -0.680 -1.166 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.012 -1.762 -0.391 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.635 -1.953 -0.161 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.759 -1.036 -0.733 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.267 -0.970 -0.670 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.830 0.318 -1.251 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.474 -0.066 -1.098 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.398 0.639 -1.669 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.700 1.773 -2.425 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.021 2.190 -2.596 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.066 1.475 -2.014 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.028 -0.524 -0.553 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.364 -0.605 -1.340 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.391 -2.043 -1.242 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.017 -2.059 -0.785 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.159 -0.077 0.913 0.00 0.00 +0.248 C ATOM 22 F LIG 1 3.956 -0.318 1.522 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 7.695 1.346 2.054 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.348 -0.041 2.215 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.245 -0.698 1.728 0.00 0.00 +0.168 A ATOM 26 N LIG 1 6.298 -1.949 2.144 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 7.447 -2.116 2.879 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 8.066 -0.962 2.913 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -2.123 -3.095 0.676 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.099 -3.942 1.101 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.485 -2.661 1.797 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.221 -3.862 0.006 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.991 -0.514 -1.401 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -6.786 0.293 -0.475 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -6.612 0.002 0.955 0.00 0.00 +0.093 C ATOM 36 C LIG 1 -6.731 1.535 1.223 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -8.159 1.982 1.549 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -6.317 1.674 -0.275 0.00 0.00 +0.093 C BRANCH 36 39 ATOM 39 C LIG 1 -5.701 2.036 2.230 0.00 0.00 +0.117 C ATOM 40 CL LIG 1 -5.519 3.804 2.162 0.00 0.00 -0.125 Cl ENDBRANCH 36 39 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8