REMARK Name = BDB007244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.805 0.155 -1.991 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -6.606 -0.801 -0.984 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -5.529 -0.707 -0.099 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -4.649 0.375 -0.189 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -3.498 0.564 0.785 0.00 0.00 +0.142 C ATOM 6 N LIG 1 -2.313 1.103 0.070 0.00 0.00 -0.260 N ATOM 7 C LIG 1 -2.478 2.176 -0.820 0.00 0.00 +0.225 C ATOM 8 C LIG 1 -3.911 2.525 -1.208 0.00 0.00 +0.132 C ATOM 9 O LIG 1 -1.566 2.832 -1.327 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -4.848 1.347 -1.180 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -5.927 1.239 -2.071 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.837 1.407 2.031 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -2.914 1.457 3.095 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.173 2.205 4.248 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.364 2.912 4.360 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.686 3.833 5.777 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.300 2.872 3.331 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -5.039 2.123 2.177 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 -1.007 0.608 0.420 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.108 1.452 0.479 0.00 0.00 +0.025 A ATOM 21 C LIG 1 1.368 0.968 0.857 0.00 0.00 +0.025 A ATOM 22 C LIG 1 1.562 -0.379 1.171 0.00 0.00 +0.030 A ATOM 23 C LIG 1 0.455 -1.228 1.111 0.00 0.00 +0.025 A ATOM 24 C LIG 1 -0.807 -0.744 0.737 0.00 0.00 +0.025 A BRANCH 22 25 ATOM 25 N LIG 1 2.845 -0.801 1.567 0.00 0.00 -0.333 N ATOM 26 C LIG 1 2.955 -0.792 3.031 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 3.343 -2.021 0.908 0.00 0.00 +0.108 C BRANCH 27 28 ATOM 28 C LIG 1 4.662 -1.758 0.151 0.00 0.00 +0.006 C ATOM 29 C LIG 1 5.804 -1.305 1.072 0.00 0.00 +0.006 C ATOM 30 C LIG 1 7.109 -1.114 0.294 0.00 0.00 +0.019 C ATOM 31 C LIG 1 6.930 -0.116 -0.867 0.00 0.00 +0.057 C ATOM 32 C LIG 1 5.778 -0.566 -1.788 0.00 0.00 +0.019 C ATOM 33 C LIG 1 4.478 -0.765 -1.006 0.00 0.00 +0.006 C BRANCH 31 34 ATOM 34 N LIG 1 8.140 0.169 -1.663 0.00 0.00 -0.295 NA ATOM 35 C LIG 1 9.103 1.025 -0.940 0.00 0.00 +0.113 C ATOM 36 C LIG 1 10.300 1.390 -1.833 0.00 0.00 +0.175 C ATOM 37 O LIG 1 10.969 0.216 -2.314 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 10.049 -0.599 -3.054 0.00 0.00 +0.175 C ATOM 39 C LIG 1 8.850 -1.016 -2.183 0.00 0.00 +0.113 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 41 ATOM 40 C LIG 1 -7.992 0.787 -3.959 0.00 0.00 +0.277 C ATOM 41 O LIG 1 -7.883 -0.046 -2.812 0.00 0.00 -0.491 OA ENDBRANCH 1 41 BRANCH 2 42 ATOM 42 O LIG 1 -7.435 -1.892 -0.899 0.00 0.00 -0.486 OA BRANCH 42 43 ATOM 43 C LIG 1 -8.381 -1.765 0.176 0.00 0.00 +0.167 C ATOM 44 C LIG 1 -9.778 -1.623 -0.419 0.00 0.00 +0.051 C ATOM 45 C LIG 1 -8.287 -3.032 1.022 0.00 0.00 +0.051 C ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 9