REMARK Name = BDB013303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.139 -0.124 -1.119 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.844 -0.096 0.197 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.004 -1.121 0.370 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.677 -2.430 -0.352 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.448 -2.114 -1.823 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.239 -1.209 -1.981 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.578 -1.440 -2.877 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.360 1.308 0.522 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.929 1.961 1.688 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.404 3.235 2.007 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.316 3.865 1.165 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.900 5.435 1.556 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -2.757 3.232 0.005 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.281 1.959 -0.316 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.357 -1.363 1.833 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.573 -0.878 2.343 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -3.906 -1.070 3.684 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.400 -0.465 4.287 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.039 -1.744 4.538 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.827 -2.227 4.047 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.487 -2.037 2.706 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.098 0.709 -1.201 0.00 0.00 +0.094 C BRANCH 22 24 ATOM 23 C LIG 1 0.107 2.359 -2.897 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.274 1.449 -2.548 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.370 -0.122 -0.872 0.00 0.00 +0.130 C BRANCH 25 26 ATOM 26 N LIG 1 3.425 0.683 -0.276 0.00 0.00 -0.300 N ATOM 27 C LIG 1 3.385 1.086 1.054 0.00 0.00 +0.216 C ATOM 28 O LIG 1 2.429 0.999 1.807 0.00 0.00 -0.276 OA ATOM 29 C LIG 1 4.758 1.591 1.427 0.00 0.00 +0.097 C ATOM 30 C LIG 1 5.460 1.720 0.080 0.00 0.00 +0.028 C ATOM 31 C LIG 1 4.772 0.682 -0.784 0.00 0.00 +0.108 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 -1.317 -3.376 -2.685 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -0.223 -4.312 -2.231 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -0.431 -5.315 -1.564 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 1.018 -3.939 -2.607 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 1.041 -3.059 -3.058 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9