REMARK Name = BDB029116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.579 -0.613 1.705 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.184 -1.546 0.907 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.203 -0.924 0.221 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.019 -1.720 -0.669 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.592 -3.051 -0.752 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.534 -3.534 0.005 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.332 -3.939 -1.622 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.001 -1.276 -1.257 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.204 0.445 0.593 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.806 -2.844 0.834 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.195 0.604 1.528 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.039 1.536 0.134 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.084 1.878 -1.222 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.327 1.221 -2.115 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -4.890 2.926 -1.656 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -4.898 3.256 -2.958 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -5.666 3.648 -0.750 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -5.651 3.298 0.606 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -4.822 2.255 1.047 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.480 3.989 1.623 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.134 4.072 2.792 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.674 4.508 1.196 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.287 4.808 1.948 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.143 4.083 0.401 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -6.396 4.701 -1.238 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -6.662 5.277 -0.495 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.483 -0.881 2.617 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 1.101 -1.907 1.085 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.312 -2.535 0.914 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.862 -0.828 1.920 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.637 0.101 2.140 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.573 -1.726 -0.329 0.00 0.00 +0.123 A ATOM 33 N LIG 1 4.568 -2.791 -1.158 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 3.440 -3.531 -1.250 0.00 0.00 +0.134 A ATOM 35 C LIG 1 2.284 -3.273 -0.536 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.920 -4.305 -0.748 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 2.276 -2.183 0.336 0.00 0.00 +0.057 A ATOM 38 C LIG 1 3.444 -1.421 0.439 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 6.954 1.041 -0.598 0.00 0.00 +0.137 C ATOM 40 C LIG 1 5.699 0.451 0.086 0.00 0.00 +0.138 C ATOM 41 N LIG 1 5.734 -0.985 -0.221 0.00 0.00 -0.313 N ATOM 42 C LIG 1 6.829 -1.276 -1.140 0.00 0.00 +0.109 C ATOM 43 C LIG 1 7.840 -0.179 -0.822 0.00 0.00 +0.052 C BRANCH 39 45 ATOM 44 C LIG 1 6.137 2.931 -1.795 0.00 0.00 +0.194 C ATOM 45 O LIG 1 6.664 1.613 -1.881 0.00 0.00 -0.378 OA ENDBRANCH 39 45 ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8