REMARK Name = BDB013348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.857 2.756 -1.902 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.981 1.494 -1.752 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.929 1.733 -0.654 0.00 0.00 +0.223 C ATOM 4 O LIG 1 -0.497 2.865 -0.435 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.382 0.603 -0.052 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.220 -0.584 0.241 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.143 -0.932 -0.960 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.918 0.315 -1.412 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.959 -0.487 1.579 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.631 0.671 2.004 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.307 0.700 3.228 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.324 -0.429 4.040 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.159 -0.390 5.543 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.667 -1.588 3.642 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.989 -1.616 2.421 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.000 -2.175 -0.752 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.446 -3.438 -1.031 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.191 -4.602 -0.831 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.490 -6.134 -1.179 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.494 -4.532 -0.347 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.054 -3.289 -0.060 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.313 -2.121 -0.260 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.950 0.749 0.602 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 0.788 1.165 2.051 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.923 0.237 3.237 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.958 1.300 2.998 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.862 -0.474 0.312 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 3.325 -0.132 0.387 0.00 0.00 -0.203 N BRANCH 28 29 ATOM 29 C LIG 1 3.831 0.638 -0.734 0.00 0.00 +0.086 A ATOM 30 C LIG 1 3.805 0.190 -2.061 0.00 0.00 +0.146 A ATOM 31 F LIG 1 3.248 -0.987 -2.378 0.00 0.00 -0.203 F ATOM 32 C LIG 1 4.334 0.968 -3.087 0.00 0.00 +0.040 A ATOM 33 C LIG 1 4.891 2.213 -2.797 0.00 0.00 +0.003 A ATOM 34 C LIG 1 4.912 2.676 -1.480 0.00 0.00 +0.002 A ATOM 35 C LIG 1 4.385 1.891 -0.452 0.00 0.00 +0.027 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 S LIG 1 4.308 -1.458 0.854 0.00 0.00 +0.043 S ATOM 37 O LIG 1 4.619 -2.267 -0.304 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 3.701 -2.056 2.027 0.00 0.00 -0.155 OA ATOM 39 C LIG 1 5.797 -0.647 1.400 0.00 0.00 +0.218 C ENDBRANCH 28 36 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 40 ATOM 40 C LIG 1 -1.234 1.218 -3.081 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 -0.239 2.287 -3.452 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -0.471 3.300 -4.089 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 0.998 2.019 -2.993 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 1.515 2.824 -3.209 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 11