REMARK Name = BDB023792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.806 -2.579 1.132 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.081 -2.374 0.677 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.380 -1.029 0.817 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.670 -0.556 0.328 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -5.429 -1.585 -0.203 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -6.715 -1.423 -0.826 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -7.274 -2.835 -0.867 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -6.039 -3.727 -0.971 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -4.992 -2.905 -0.286 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.036 0.615 0.374 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -2.256 -0.397 1.429 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -3.851 -3.351 0.136 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -1.310 -1.393 1.624 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -2.037 0.993 1.808 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -0.819 1.643 1.575 0.00 0.00 +0.170 A ATOM 16 F LIG 1 0.222 0.980 1.049 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -0.660 2.987 1.898 0.00 0.00 +0.201 A ATOM 18 F LIG 1 0.512 3.597 1.665 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -1.705 3.718 2.461 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -2.915 3.077 2.737 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -3.071 1.717 2.421 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -4.038 3.785 3.395 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -3.877 4.512 4.364 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -5.280 3.547 2.875 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -5.425 3.075 1.988 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -6.048 4.089 3.254 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -1.531 5.054 2.698 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -0.588 5.263 2.579 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.074 -3.843 1.117 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 -1.120 -4.168 -1.397 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -1.619 -4.734 -2.089 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -1.259 -4.689 -0.133 0.00 0.00 +0.237 C ATOM 33 O LIG 1 -1.534 -5.892 -0.034 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 0.935 -1.080 -1.695 0.00 0.00 +0.126 A ATOM 35 N LIG 1 0.250 -0.414 -2.648 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 -0.851 -0.981 -3.192 0.00 0.00 +0.235 A ATOM 37 F LIG 1 -1.472 -0.273 -4.152 0.00 0.00 -0.182 F ATOM 38 C LIG 1 -1.349 -2.219 -2.827 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 -2.776 -2.846 -3.571 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 -0.685 -2.894 -1.807 0.00 0.00 +0.060 A ATOM 41 C LIG 1 0.473 -2.328 -1.265 0.00 0.00 +0.068 A BRANCH 34 46 ATOM 42 N LIG 1 4.532 0.850 -0.166 0.00 0.00 -0.297 NA ATOM 43 C LIG 1 3.668 -0.003 0.668 0.00 0.00 +0.106 C ATOM 44 C LIG 1 2.909 -1.098 -0.133 0.00 0.00 +0.086 C ATOM 45 C LIG 1 3.885 -2.132 -0.710 0.00 0.00 +0.029 C ATOM 46 N LIG 1 2.112 -0.516 -1.229 0.00 0.00 -0.310 N ATOM 47 C LIG 1 2.321 0.916 -1.507 0.00 0.00 +0.122 C ATOM 48 C LIG 1 3.805 1.341 -1.357 0.00 0.00 +0.103 C BRANCH 42 49 ATOM 49 C LIG 1 5.127 1.926 0.639 0.00 0.00 +0.115 C BRANCH 49 50 ATOM 50 C LIG 1 6.254 2.739 -0.045 0.00 0.00 +0.129 C ATOM 51 C LIG 1 7.403 1.838 -0.489 0.00 0.00 +0.039 C BRANCH 50 53 ATOM 52 C LIG 1 7.391 4.807 0.358 0.00 0.00 +0.194 C ATOM 53 O LIG 1 6.713 3.693 0.924 0.00 0.00 -0.379 OA ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 42 49 ENDBRANCH 34 46 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 10