REMARK Name = BDB043000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.700 -1.221 2.775 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.522 -1.436 2.040 0.00 0.00 +0.189 A ATOM 3 N LIG 1 -1.930 -2.649 2.055 0.00 0.00 -0.196 NA ATOM 4 C LIG 1 -2.553 -3.583 2.789 0.00 0.00 +0.245 A ATOM 5 CL LIG 1 -1.808 -5.119 2.853 0.00 0.00 -0.039 Cl ATOM 6 N LIG 1 -3.667 -3.416 3.532 0.00 0.00 -0.113 NA ATOM 7 N LIG 1 -4.258 -2.201 3.528 0.00 0.00 -0.105 NA ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -1.917 -0.385 1.318 0.00 0.00 -0.310 N ATOM 9 C LIG 1 -1.036 -0.790 0.200 0.00 0.00 +0.116 C ATOM 10 C LIG 1 0.293 -0.077 0.461 0.00 0.00 +0.013 C ATOM 11 C LIG 1 1.234 0.173 -0.743 0.00 0.00 +0.094 C ATOM 12 N LIG 1 1.820 -1.167 -0.492 0.00 0.00 -0.298 NA ATOM 13 C LIG 1 1.436 -1.010 0.944 0.00 0.00 +0.094 C ATOM 14 C LIG 1 -0.069 1.102 1.348 0.00 0.00 +0.030 C ATOM 15 C LIG 1 -1.177 0.517 2.219 0.00 0.00 +0.107 C BRANCH 12 16 ATOM 16 C LIG 1 3.291 -1.214 -0.664 0.00 0.00 +0.059 C BRANCH 16 17 ATOM 17 C LIG 1 3.857 -2.512 0.019 0.00 0.00 -0.000 C ATOM 18 C LIG 1 3.357 -3.814 -0.619 0.00 0.00 +0.009 C ATOM 19 C LIG 1 5.390 -2.514 0.083 0.00 0.00 +0.009 C ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 3.648 -1.184 -2.179 0.00 0.00 +0.020 C BRANCH 20 21 ATOM 21 C LIG 1 3.701 0.195 -2.860 0.00 0.00 +0.017 C BRANCH 21 22 ATOM 22 C LIG 1 4.613 1.230 -2.181 0.00 0.00 +0.084 C BRANCH 22 23 ATOM 23 N LIG 1 5.966 0.729 -1.871 0.00 0.00 -0.303 NA ATOM 24 C LIG 1 6.761 0.557 -3.094 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 25 C LIG 1 6.634 1.650 -0.927 0.00 0.00 +0.112 C BRANCH 25 26 ATOM 26 C LIG 1 7.946 1.112 -0.325 0.00 0.00 +0.174 C BRANCH 26 27 ATOM 27 O LIG 1 8.408 1.940 0.750 0.00 0.00 -0.382 OA ATOM 28 C LIG 1 9.047 3.129 0.306 0.00 0.00 +0.194 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 12 16 ENDBRANCH 2 8 BRANCH 1 29 ATOM 29 O LIG 1 -4.281 0.042 2.770 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 -6.478 -0.221 1.783 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -5.651 0.043 2.886 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -6.217 0.370 4.122 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -7.606 0.375 4.263 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -8.414 0.059 3.170 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -9.745 0.058 3.320 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -7.867 -0.241 1.926 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -5.439 0.546 -0.335 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -5.902 -0.517 0.460 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -5.854 -1.702 0.132 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -4.851 0.177 -1.642 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -3.855 1.202 -2.198 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -5.924 -0.148 -2.692 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -7.013 2.461 -0.644 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -5.721 1.958 -0.019 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 15