REMARK Name = BDB023543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.358 -0.589 -1.409 0.00 0.00 -0.007 A ATOM 2 C LIG 1 -2.708 0.639 -1.620 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.401 0.782 -1.175 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.517 1.933 -1.318 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.695 1.604 -0.741 0.00 0.00 -0.256 N ATOM 6 C LIG 1 0.705 0.242 -0.161 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.837 2.970 -1.867 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.695 -0.220 -0.528 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -1.312 -1.437 -0.332 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.664 -2.453 0.251 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.630 -1.622 -0.758 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 0.815 0.203 1.378 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.287 -0.936 2.057 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.360 -0.977 3.454 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.930 0.112 4.202 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 1.023 0.067 5.918 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.408 1.232 3.566 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.337 1.269 2.170 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 -5.353 0.106 -2.914 0.00 0.00 +0.053 C ATOM 20 C LIG 1 -4.798 -0.841 -1.847 0.00 0.00 +0.130 C BRANCH 20 21 ATOM 21 C LIG 1 -5.621 -0.784 -0.571 0.00 0.00 +0.084 A ATOM 22 N LIG 1 -6.347 -1.927 -0.220 0.00 0.00 -0.249 NA ATOM 23 C LIG 1 -7.001 -1.710 0.900 0.00 0.00 +0.156 A ATOM 24 S LIG 1 -6.820 -0.153 1.591 0.00 0.00 -0.083 S ATOM 25 C LIG 1 -5.781 0.282 0.300 0.00 0.00 +0.073 A ENDBRANCH 20 21 BRANCH 20 26 ATOM 26 O LIG 1 -4.849 -2.157 -2.424 0.00 0.00 -0.378 OA ATOM 27 H LIG 1 -5.582 -2.601 -1.950 0.00 0.00 +0.211 HD ENDBRANCH 20 26 ENDBRANCH 1 20 BRANCH 6 28 ATOM 28 O LIG 1 1.523 -0.630 -0.941 0.00 0.00 -0.346 OA BRANCH 28 29 ATOM 29 C LIG 1 2.927 -0.651 -0.716 0.00 0.00 +0.179 C BRANCH 29 30 ATOM 30 C LIG 1 3.461 -1.968 -1.250 0.00 0.00 +0.070 C ATOM 31 C LIG 1 3.599 -2.115 -2.761 0.00 0.00 +0.019 C ATOM 32 C LIG 1 4.829 -1.948 -1.921 0.00 0.00 +0.019 C BRANCH 30 33 ATOM 33 C LIG 1 3.123 -3.180 -0.446 0.00 0.00 +0.219 C ATOM 34 O LIG 1 3.803 -3.527 0.509 0.00 0.00 -0.275 OA ATOM 35 N LIG 1 1.985 -3.827 -0.822 0.00 0.00 -0.329 N ATOM 36 H LIG 1 1.318 -3.357 -1.421 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 1.636 -4.540 -0.198 0.00 0.00 +0.145 HD ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 6 28 BRANCH 5 38 ATOM 38 C LIG 1 1.857 2.457 -0.942 0.00 0.00 +0.166 C BRANCH 38 39 ATOM 39 C LIG 1 2.587 2.849 0.320 0.00 0.00 +0.059 A ATOM 40 N LIG 1 3.590 2.038 0.743 0.00 0.00 -0.257 NA ATOM 41 C LIG 1 4.199 2.359 1.912 0.00 0.00 +0.131 A ATOM 42 C LIG 1 3.864 3.462 2.678 0.00 0.00 +0.059 A ATOM 43 CL LIG 1 4.679 3.798 4.149 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 2.847 4.293 2.226 0.00 0.00 +0.023 A ATOM 45 C LIG 1 2.196 3.984 1.032 0.00 0.00 +0.026 A ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 10