REMARK Name = BDB041054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.589 1.181 0.446 0.00 0.00 -0.313 N ATOM 2 C LIG 1 0.706 0.137 0.784 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.567 0.635 0.543 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -2.022 0.265 0.596 0.00 0.00 +0.173 C ATOM 5 C LIG 1 -2.173 -0.917 -0.330 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -2.503 -2.044 0.436 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -2.692 -3.290 -0.121 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.544 -3.394 -1.505 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -2.222 -2.274 -2.293 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -2.764 -4.923 -2.264 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -2.624 -1.702 1.780 0.00 0.00 -0.283 N ATOM 12 H LIG 1 -2.876 -2.329 2.531 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.034 -1.018 -1.706 0.00 0.00 +0.010 A ATOM 14 N LIG 1 -2.686 1.539 0.184 0.00 0.00 -0.244 N ATOM 15 C LIG 1 -1.742 2.585 -0.002 0.00 0.00 +0.254 C ATOM 16 O LIG 1 -1.897 3.756 -0.300 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -2.394 -0.335 1.986 0.00 0.00 +0.251 C ATOM 18 O LIG 1 -2.482 0.234 3.062 0.00 0.00 -0.272 OA ATOM 19 C LIG 1 -0.461 1.981 0.215 0.00 0.00 +0.061 A ATOM 20 C LIG 1 0.854 2.336 0.212 0.00 0.00 +0.105 A ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -4.105 1.696 0.034 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -4.666 2.907 -0.413 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -6.050 3.065 -0.570 0.00 0.00 +0.078 A ATOM 24 CL LIG 1 -6.677 4.570 -1.126 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -6.905 2.012 -0.283 0.00 0.00 +0.142 A ATOM 26 F LIG 1 -8.232 2.136 -0.426 0.00 0.00 -0.204 F ATOM 27 C LIG 1 -6.389 0.805 0.158 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -5.004 0.651 0.312 0.00 0.00 +0.026 A ENDBRANCH 14 21 BRANCH 1 32 ATOM 29 C LIG 1 5.673 1.211 0.251 0.00 0.00 +0.321 A ATOM 30 N LIG 1 5.035 0.371 -0.580 0.00 0.00 -0.158 NA ATOM 31 C LIG 1 3.690 0.375 -0.512 0.00 0.00 +0.245 A ATOM 32 C LIG 1 2.990 1.159 0.379 0.00 0.00 +0.127 A ATOM 33 C LIG 1 3.738 2.018 1.151 0.00 0.00 +0.147 A ATOM 34 N LIG 1 5.083 2.052 1.113 0.00 0.00 -0.201 NA BRANCH 29 36 ATOM 35 C LIG 1 7.645 0.376 -0.683 0.00 0.00 +0.280 C ATOM 36 O LIG 1 7.049 1.265 0.252 0.00 0.00 -0.466 OA ENDBRANCH 29 36 BRANCH 31 37 ATOM 37 O LIG 1 2.977 -0.348 -1.447 0.00 0.00 -0.478 OA ATOM 38 C LIG 1 3.796 -1.059 -2.371 0.00 0.00 +0.279 C ENDBRANCH 31 37 ENDBRANCH 1 32 BRANCH 2 39 ATOM 39 C LIG 1 1.070 -1.197 1.404 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.439 -2.274 0.391 0.00 0.00 +0.014 C ATOM 41 C LIG 1 2.098 -1.102 2.530 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 5