REMARK Name = BDB029185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.448 1.597 1.179 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.839 0.370 1.642 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.914 -0.048 0.889 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.499 -1.338 1.189 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.873 -1.986 2.260 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.787 -1.431 2.925 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.379 -3.284 2.648 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.445 -1.809 0.563 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -5.190 0.960 -0.074 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -3.233 -0.284 2.661 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -4.261 1.967 0.134 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -6.223 1.032 -1.091 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.910 1.281 -2.432 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -4.635 1.459 -2.813 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.915 1.342 -3.393 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -6.589 1.593 -4.670 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -8.250 1.154 -3.039 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -8.578 0.884 -1.705 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -7.565 0.841 -0.734 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -9.969 0.643 -1.256 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -10.354 0.960 -0.140 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -10.804 0.027 -2.151 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -10.406 -0.601 -2.843 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -11.683 -0.282 -1.747 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -9.192 1.267 -4.029 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -10.077 1.347 -3.621 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.375 2.399 1.738 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.590 0.756 1.542 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.237 0.200 2.106 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.018 2.022 1.177 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.379 2.833 0.510 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 2.780 0.019 0.069 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.020 -1.214 0.557 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.083 -1.772 1.357 0.00 0.00 +0.134 A ATOM 35 C LIG 1 0.891 -1.159 1.703 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -0.204 -1.988 2.744 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 0.629 0.116 1.196 0.00 0.00 +0.057 A ATOM 38 C LIG 1 1.591 0.694 0.364 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 N LIG 1 6.555 -0.174 -0.476 0.00 0.00 -0.296 NA ATOM 40 C LIG 1 5.870 0.676 0.523 0.00 0.00 +0.107 C ATOM 41 C LIG 1 4.724 1.511 -0.116 0.00 0.00 +0.086 C ATOM 42 C LIG 1 4.143 2.504 0.890 0.00 0.00 +0.029 C ATOM 43 N LIG 1 3.708 0.641 -0.779 0.00 0.00 -0.310 N ATOM 44 C LIG 1 4.356 -0.304 -1.721 0.00 0.00 +0.122 C ATOM 45 C LIG 1 5.565 -1.066 -1.117 0.00 0.00 +0.103 C BRANCH 39 47 ATOM 46 C LIG 1 7.446 -2.045 1.018 0.00 0.00 +0.024 C ATOM 47 C LIG 1 7.730 -0.857 0.092 0.00 0.00 +0.057 C BRANCH 47 48 ATOM 48 C LIG 1 8.632 -1.285 -1.047 0.00 0.00 +0.006 C ATOM 49 C LIG 1 9.407 -0.258 -1.837 0.00 0.00 +0.005 C ATOM 50 C LIG 1 10.133 -1.192 -0.911 0.00 0.00 +0.005 C ENDBRANCH 47 48 ENDBRANCH 39 47 ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9