REMARK Name = BDB042812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.231 0.301 -0.323 0.00 0.00 +0.088 C ATOM 2 C LIG 1 -1.653 -0.096 -0.829 0.00 0.00 +0.090 C ATOM 3 C LIG 1 -2.765 0.784 -0.215 0.00 0.00 +0.055 C ATOM 4 N LIG 1 -3.982 0.365 -0.252 0.00 0.00 -0.279 NA ATOM 5 C LIG 1 -5.109 1.131 0.274 0.00 0.00 +0.221 C ATOM 6 C LIG 1 -4.754 2.413 0.982 0.00 0.00 +0.185 C ATOM 7 C LIG 1 -3.369 2.895 0.911 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -3.044 4.160 1.407 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -1.739 4.610 1.289 0.00 0.00 +0.126 A ATOM 10 F LIG 1 -1.418 5.830 1.736 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.757 3.814 0.706 0.00 0.00 +0.062 A ATOM 12 C LIG 1 -1.063 2.523 0.255 0.00 0.00 +0.040 A ATOM 13 O LIG 1 -5.592 3.076 1.592 0.00 0.00 -0.290 OA ATOM 14 C LIG 1 -2.389 2.091 0.335 0.00 0.00 +0.028 A ATOM 15 N LIG 1 -0.070 1.770 -0.381 0.00 0.00 -0.339 N ATOM 16 H LIG 1 0.860 2.084 -0.102 0.00 0.00 +0.146 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -1.985 -1.576 -0.610 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -2.292 -2.452 -1.667 0.00 0.00 +0.045 A ATOM 19 CL LIG 1 -2.284 -1.953 -3.322 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 -2.603 -3.793 -1.414 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.625 -4.280 -0.108 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -2.341 -3.425 0.951 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.029 -2.087 0.705 0.00 0.00 +0.006 A ENDBRANCH 2 17 BRANCH 1 26 ATOM 24 N LIG 1 3.169 -0.809 -1.442 0.00 0.00 -0.300 NA ATOM 25 C LIG 1 2.310 0.197 -0.832 0.00 0.00 +0.090 C ATOM 26 C LIG 1 0.914 -0.340 -1.164 0.00 0.00 +0.025 C ATOM 27 C LIG 1 1.112 -1.853 -0.977 0.00 0.00 +0.022 C ATOM 28 C LIG 1 2.619 -2.100 -1.058 0.00 0.00 +0.085 C BRANCH 24 29 ATOM 29 C LIG 1 4.605 -0.636 -1.204 0.00 0.00 +0.112 C BRANCH 29 30 ATOM 30 C LIG 1 5.115 -0.584 0.250 0.00 0.00 +0.174 C BRANCH 30 32 ATOM 31 C LIG 1 5.290 0.756 2.183 0.00 0.00 +0.194 C ATOM 32 O LIG 1 4.795 0.673 0.854 0.00 0.00 -0.382 OA ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 1 26 TORSDOF 5