REMARK Name = BDB050124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.899 -4.492 -2.754 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -3.014 -5.202 -1.762 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -2.989 -4.705 -0.466 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -4.034 -3.829 0.091 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -3.508 -2.970 1.275 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -2.950 -3.853 2.333 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -2.629 -3.270 3.106 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -1.785 -4.566 1.752 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -0.658 -3.554 1.416 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.147 -2.257 0.792 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.473 -1.984 0.775 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -2.192 -5.428 0.526 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -2.340 -6.173 -2.113 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -0.102 -1.394 0.203 0.00 0.00 -0.021 A ATOM 15 C LIG 1 -0.170 -0.994 -1.137 0.00 0.00 +0.012 A ATOM 16 C LIG 1 0.822 -0.179 -1.690 0.00 0.00 +0.046 A ATOM 17 C LIG 1 1.916 0.226 -0.926 0.00 0.00 +0.121 A ATOM 18 C LIG 1 2.008 -0.185 0.402 0.00 0.00 +0.046 A ATOM 19 C LIG 1 1.009 -0.995 0.958 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 2.803 1.041 -1.571 0.00 0.00 -0.489 OA BRANCH 20 21 ATOM 21 C LIG 1 4.120 1.102 -1.022 0.00 0.00 +0.270 C BRANCH 21 22 ATOM 22 C LIG 1 5.016 1.853 -2.004 0.00 0.00 +0.270 C BRANCH 22 23 ATOM 23 O LIG 1 6.374 1.845 -1.567 0.00 0.00 -0.483 OA BRANCH 23 24 ATOM 24 C LIG 1 6.873 2.949 -0.934 0.00 0.00 +0.194 A ATOM 25 C LIG 1 6.142 3.953 -0.298 0.00 0.00 +0.203 A ATOM 26 F LIG 1 4.803 3.917 -0.246 0.00 0.00 -0.199 F ATOM 27 C LIG 1 6.796 5.016 0.330 0.00 0.00 +0.162 A ATOM 28 F LIG 1 6.082 5.971 0.942 0.00 0.00 -0.202 F ATOM 29 C LIG 1 8.186 5.099 0.343 0.00 0.00 +0.044 A ATOM 30 C LIG 1 8.930 4.099 -0.276 0.00 0.00 +0.045 A ATOM 31 C LIG 1 8.272 3.038 -0.901 0.00 0.00 +0.168 A ATOM 32 F LIG 1 9.016 2.086 -1.485 0.00 0.00 -0.202 F ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 33 ATOM 33 C LIG 1 -3.048 -0.750 0.174 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -3.199 0.353 1.015 0.00 0.00 -0.290 N ATOM 35 O LIG 1 -3.396 -0.773 -1.005 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.128 0.272 2.457 0.00 0.00 +0.077 C ATOM 37 C LIG 1 -2.697 1.437 3.315 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -1.818 0.233 3.197 0.00 0.00 +0.024 C ENDBRANCH 34 36 BRANCH 34 39 ATOM 39 C LIG 1 -3.853 1.535 0.439 0.00 0.00 +0.145 C BRANCH 39 40 ATOM 40 C LIG 1 -2.936 2.463 -0.341 0.00 0.00 -0.010 A ATOM 41 C LIG 1 -3.467 3.457 -1.193 0.00 0.00 +0.064 A ATOM 42 CL LIG 1 -5.189 3.640 -1.337 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -2.607 4.312 -1.906 0.00 0.00 +0.060 A ATOM 44 CL LIG 1 -3.193 5.544 -2.973 0.00 0.00 -0.082 Cl ATOM 45 C LIG 1 -1.223 4.193 -1.772 0.00 0.00 +0.021 A ATOM 46 C LIG 1 -0.688 3.237 -0.915 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -1.536 2.389 -0.203 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 11 33 TORSDOF 10