REMARK Name = BDB023632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.640 -0.662 0.267 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.080 0.581 0.625 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.745 0.815 0.337 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.029 2.038 0.548 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.277 1.819 0.008 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.473 0.435 -0.441 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.410 3.045 1.068 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.078 -0.117 -0.283 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.465 -1.325 -0.660 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.276 -2.242 -1.293 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.807 -1.604 -0.387 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.034 0.427 -1.870 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.414 0.269 -2.106 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.936 0.293 -3.403 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.086 0.492 -4.486 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.726 0.523 -6.082 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.723 0.678 -4.282 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.202 0.656 -2.985 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.108 -0.984 0.569 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.888 -0.035 -0.324 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.567 1.055 0.190 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 6.123 1.649 -0.841 0.00 0.00 +0.199 A ATOM 23 N LIG 1 5.851 0.987 -2.001 0.00 0.00 -0.339 N ATOM 24 C LIG 1 6.307 1.375 -3.311 0.00 0.00 +0.150 C ATOM 25 C LIG 1 5.079 -0.094 -1.695 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 3.723 -1.794 2.985 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.464 -0.825 2.067 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.406 -2.340 0.201 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.376 -2.410 0.248 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.348 -0.161 0.520 0.00 0.00 -0.344 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.597 -1.581 0.517 0.00 0.00 +0.126 C ATOM 32 C LIG 1 -3.925 -1.991 1.200 0.00 0.00 +0.063 C ATOM 33 C LIG 1 -3.182 -3.196 1.809 0.00 0.00 +0.119 C ATOM 34 C LIG 1 -1.875 -2.401 1.614 0.00 0.00 +0.063 C BRANCH 33 35 ATOM 35 O LIG 1 -3.527 -3.550 3.159 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 -3.428 -2.734 3.680 0.00 0.00 +0.210 HD ENDBRANCH 33 35 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 37 ATOM 37 C LIG 1 -2.362 2.784 0.143 0.00 0.00 +0.187 C BRANCH 37 38 ATOM 38 C LIG 1 -3.384 2.447 1.212 0.00 0.00 +0.146 A ATOM 39 N LIG 1 -4.632 2.114 0.807 0.00 0.00 -0.237 NA ATOM 40 C LIG 1 -5.515 1.795 1.780 0.00 0.00 +0.134 A ATOM 41 C LIG 1 -5.208 1.796 3.120 0.00 0.00 +0.077 A ATOM 42 CL LIG 1 -6.352 1.373 4.318 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 -3.919 2.156 3.431 0.00 0.00 +0.134 A ATOM 44 N LIG 1 -2.993 2.487 2.506 0.00 0.00 -0.237 NA ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10