REMARK Name = BDB017967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.826 0.632 0.240 0.00 0.00 -0.010 A ATOM 2 C LIG 1 0.597 1.238 0.582 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.568 0.486 0.533 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.939 0.919 0.785 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.763 -0.157 0.526 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.007 -1.381 0.196 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -2.237 2.042 1.145 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.595 -0.847 0.159 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.588 -1.442 -0.216 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.611 -2.715 -0.628 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.787 -0.717 -0.176 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.503 -1.963 -1.138 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.240 -1.303 -2.357 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.732 -1.797 -3.570 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.502 -2.955 -3.584 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.116 -3.557 -5.072 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.788 -3.621 -2.397 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.299 -3.125 -1.184 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -2.245 -2.236 1.321 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -1.355 -3.325 1.513 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 3.119 1.472 0.297 0.00 0.00 +0.124 C BRANCH 21 22 ATOM 22 C LIG 1 4.435 0.820 -0.294 0.00 0.00 +0.146 C ATOM 23 C LIG 1 5.012 -0.372 0.489 0.00 0.00 +0.059 C ATOM 24 C LIG 1 6.338 -0.026 1.162 0.00 0.00 +0.087 C ATOM 25 N LIG 1 7.356 0.340 0.175 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 8.523 0.937 0.822 0.00 0.00 +0.104 C ATOM 27 C LIG 1 6.852 1.165 -0.929 0.00 0.00 +0.087 C ATOM 28 C LIG 1 5.531 1.860 -0.609 0.00 0.00 +0.059 C ATOM 29 F LIG 1 4.073 0.320 -1.538 0.00 0.00 -0.238 F ENDBRANCH 21 22 BRANCH 21 31 ATOM 30 C LIG 1 3.277 1.201 2.916 0.00 0.00 +0.007 C ATOM 31 C LIG 1 3.304 2.122 1.702 0.00 0.00 +0.039 C ENDBRANCH 21 31 BRANCH 21 32 ATOM 32 O LIG 1 2.821 2.591 -0.583 0.00 0.00 -0.381 OA ATOM 33 H LIG 1 2.719 2.210 -1.476 0.00 0.00 +0.211 HD ENDBRANCH 21 32 ENDBRANCH 1 21 BRANCH 5 34 ATOM 34 C LIG 1 -4.227 -0.162 0.675 0.00 0.00 +0.120 C BRANCH 34 35 ATOM 35 C LIG 1 -4.920 0.367 -0.580 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -5.848 -0.448 -1.252 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -6.489 -0.001 -2.410 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -6.215 1.270 -2.905 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -6.998 1.821 -4.333 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -5.312 2.099 -2.247 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -4.670 1.651 -1.089 0.00 0.00 +0.007 A ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 -4.704 0.570 1.935 0.00 0.00 +0.147 C BRANCH 42 43 ATOM 43 C LIG 1 -6.133 0.201 2.225 0.00 0.00 +0.307 C ATOM 44 O LIG 1 -6.478 -0.896 2.641 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -7.022 1.182 1.960 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -6.629 1.992 1.579 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 5 34 TORSDOF 11