REMARK Name = BDB029181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.027 -1.063 1.788 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.632 -1.825 0.863 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -1.915 -1.338 0.747 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.823 -2.006 -0.161 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -2.226 -3.076 -0.839 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -0.905 -3.445 -0.618 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.042 -3.812 -1.780 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -3.995 -1.672 -0.304 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.040 -0.226 1.620 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -0.075 -2.865 0.200 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -0.817 -0.083 2.255 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.161 0.663 1.853 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -3.686 0.848 3.133 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.167 0.203 4.190 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -4.765 1.701 3.326 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.273 1.878 4.556 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -5.342 2.390 2.257 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -4.830 2.226 0.965 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -3.738 1.356 0.776 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -5.356 2.924 -0.245 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -4.808 2.821 -1.336 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.472 3.694 -0.102 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -6.902 3.833 0.806 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.819 4.200 -0.903 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -6.404 3.221 2.521 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -6.580 3.171 3.482 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 1.392 -1.281 2.228 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 2.552 -1.317 0.090 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.873 -2.060 -0.102 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 2.396 -0.641 1.290 0.00 0.00 +0.237 C ATOM 31 O LIG 1 3.001 0.376 1.626 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 5.293 0.251 -1.942 0.00 0.00 +0.126 A ATOM 33 N LIG 1 5.203 -0.456 -3.086 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 4.257 -1.415 -3.173 0.00 0.00 +0.235 A ATOM 35 F LIG 1 4.202 -2.092 -4.332 0.00 0.00 -0.182 F ATOM 36 C LIG 1 3.366 -1.730 -2.160 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 2.205 -2.986 -2.394 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 3.450 -1.011 -0.968 0.00 0.00 +0.060 A ATOM 39 C LIG 1 4.438 -0.026 -0.868 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 40 C LIG 1 7.182 1.317 -2.978 0.00 0.00 +0.130 C ATOM 41 N LIG 1 6.289 1.238 -1.820 0.00 0.00 -0.321 N ATOM 42 C LIG 1 5.801 2.534 -1.345 0.00 0.00 +0.130 C ENDBRANCH 32 41 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7