REMARK Name = BDB001458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.846 0.067 -0.663 0.00 0.00 -0.264 N ATOM 2 C LIG 1 -1.020 -1.141 -0.683 0.00 0.00 +0.194 C ATOM 3 C LIG 1 -0.115 -1.099 0.557 0.00 0.00 +0.245 C ATOM 4 O LIG 1 -0.273 -1.948 1.444 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 0.902 -0.142 0.627 0.00 0.00 -0.269 N ATOM 6 C LIG 1 1.148 0.854 -0.377 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.135 1.486 -1.124 0.00 0.00 +0.059 A ATOM 8 C LIG 1 0.454 2.442 -2.111 0.00 0.00 +0.029 A ATOM 9 C LIG 1 1.778 2.775 -2.369 0.00 0.00 +0.014 A ATOM 10 C LIG 1 2.792 2.181 -1.633 0.00 0.00 +0.016 A ATOM 11 I LIG 1 2.235 4.168 -3.836 0.00 0.00 -0.044 I ATOM 12 C LIG 1 2.476 1.240 -0.645 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -1.313 1.330 -0.859 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -2.006 2.345 -0.860 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 -0.332 -1.465 -2.010 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -0.877 -1.039 -3.236 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.257 -1.353 -4.448 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.903 -2.120 -4.455 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.666 -2.507 -5.947 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 1.442 -2.585 -3.260 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.822 -2.270 -2.047 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 22 ATOM 22 C LIG 1 -3.221 -0.031 -0.117 0.00 0.00 +0.216 C BRANCH 22 23 ATOM 23 C LIG 1 -3.286 0.361 1.359 0.00 0.00 -0.016 A ATOM 24 C LIG 1 -3.494 1.689 1.767 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -3.513 2.029 3.123 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -3.320 1.045 4.087 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -3.333 1.464 5.755 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -3.112 -0.277 3.707 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -3.095 -0.617 2.352 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 30 ATOM 30 C LIG 1 -4.342 0.578 -1.000 0.00 0.00 +0.332 C ATOM 31 O LIG 1 -5.473 0.848 -0.608 0.00 0.00 -0.248 OA BRANCH 30 33 ATOM 32 C LIG 1 -4.949 1.195 -3.180 0.00 0.00 +0.280 C ATOM 33 O LIG 1 -3.962 0.636 -2.313 0.00 0.00 -0.466 OA ENDBRANCH 30 33 ENDBRANCH 22 30 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 1.798 -0.223 1.790 0.00 0.00 +0.114 C BRANCH 34 35 ATOM 35 C LIG 1 2.807 -1.378 1.696 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 3.635 -1.570 2.974 0.00 0.00 +0.013 C BRANCH 36 37 ATOM 37 C LIG 1 4.516 -0.387 3.362 0.00 0.00 +0.120 C BRANCH 37 38 ATOM 38 C LIG 1 5.554 -0.092 2.311 0.00 0.00 +0.305 C ATOM 39 O LIG 1 5.394 0.721 1.413 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 6.668 -0.845 2.422 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 6.663 -1.462 3.178 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11