REMARK Name = BDB030783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.965 -0.696 0.788 0.00 0.00 +0.033 A ATOM 2 C LIG 1 2.302 -0.741 0.359 0.00 0.00 +0.035 A ATOM 3 C LIG 1 3.005 0.406 -0.080 0.00 0.00 +0.022 A ATOM 4 C LIG 1 4.404 0.327 -0.596 0.00 0.00 +0.056 A ATOM 5 N LIG 1 4.940 -0.941 -0.866 0.00 0.00 -0.337 N ATOM 6 H LIG 1 4.251 -1.684 -0.901 0.00 0.00 +0.146 HD ATOM 7 C LIG 1 6.251 -1.388 -0.362 0.00 0.00 +0.105 C ATOM 8 C LIG 1 6.427 -2.871 -0.675 0.00 0.00 +0.031 C ATOM 9 C LIG 1 7.398 -0.574 -0.981 0.00 0.00 +0.254 C ATOM 10 O LIG 1 7.260 0.800 -0.608 0.00 0.00 -0.459 OA ATOM 11 C LIG 1 6.389 1.433 -1.438 0.00 0.00 +0.346 C ATOM 12 O LIG 1 6.695 1.885 -2.530 0.00 0.00 -0.245 OA ATOM 13 C LIG 1 5.045 1.490 -0.839 0.00 0.00 +0.145 A ATOM 14 C LIG 1 4.418 2.817 -0.654 0.00 0.00 +0.267 A ATOM 15 N LIG 1 3.070 2.842 -0.324 0.00 0.00 -0.310 N ATOM 16 C LIG 1 2.419 4.139 -0.207 0.00 0.00 +0.152 C ATOM 17 O LIG 1 5.091 3.839 -0.787 0.00 0.00 -0.267 OA ATOM 18 C LIG 1 2.357 1.652 -0.000 0.00 0.00 +0.054 A ATOM 19 C LIG 1 1.027 1.706 0.447 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.346 0.549 0.836 0.00 0.00 +0.025 A ENDROOT BRANCH 1 21 ATOM 21 N LIG 1 0.345 -1.880 1.234 0.00 0.00 -0.298 N ATOM 22 H LIG 1 0.892 -2.716 1.058 0.00 0.00 +0.154 HD BRANCH 21 25 ATOM 23 C LIG 1 -3.263 -1.674 0.872 0.00 0.00 +0.220 A ATOM 24 N LIG 1 -1.957 -1.371 0.780 0.00 0.00 -0.198 NA ATOM 25 C LIG 1 -1.036 -2.208 1.302 0.00 0.00 +0.147 A ATOM 26 C LIG 1 -1.419 -3.378 1.940 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 -0.302 -4.499 2.611 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 -2.769 -3.619 1.994 0.00 0.00 +0.137 A ATOM 29 N LIG 1 -3.696 -2.793 1.471 0.00 0.00 -0.221 NA BRANCH 23 38 ATOM 30 C LIG 1 -7.167 0.268 1.503 0.00 0.00 +0.015 C ATOM 31 C LIG 1 -6.531 -0.049 0.148 0.00 0.00 +0.073 C ATOM 32 C LIG 1 -5.872 1.194 -0.448 0.00 0.00 +0.257 C ATOM 33 F LIG 1 -5.369 1.996 0.527 0.00 0.00 -0.205 F ATOM 34 F LIG 1 -6.835 1.928 -1.072 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -4.767 0.855 -1.433 0.00 0.00 +0.073 C ATOM 36 C LIG 1 -4.216 2.103 -2.122 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -3.656 0.120 -0.680 0.00 0.00 +0.117 C ATOM 38 N LIG 1 -4.190 -0.780 0.344 0.00 0.00 -0.299 N ATOM 39 C LIG 1 -5.564 -1.236 0.230 0.00 0.00 +0.117 C ENDBRANCH 23 38 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 3