REMARK Name = BDB020776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.677 -1.073 0.513 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.958 -0.081 1.212 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.624 0.119 0.899 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.666 1.062 1.488 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.539 0.875 0.840 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.465 -0.155 -0.195 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.928 1.829 2.393 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.963 -0.614 -0.079 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.650 -1.582 -0.773 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.039 -2.312 -1.713 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.999 -1.813 -0.486 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.747 0.413 -1.597 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.703 -0.176 -2.446 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.959 0.346 -3.718 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.259 1.463 -4.163 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.585 2.112 -5.722 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.299 2.058 -3.353 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.041 1.535 -2.082 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.715 -2.653 0.403 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.157 -1.289 0.829 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.998 -0.172 0.202 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.333 -1.212 2.249 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 4.701 -1.830 2.655 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.410 -1.188 0.102 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.240 -1.902 1.322 0.00 0.00 +0.172 C BRANCH 25 26 ATOM 26 C LIG 1 -2.381 -2.894 1.443 0.00 0.00 +0.017 C ATOM 27 C LIG 1 -3.726 -2.357 1.903 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -2.903 -3.201 2.836 0.00 0.00 +0.012 C BRANCH 26 29 ATOM 29 C LIG 1 -2.322 -3.993 0.403 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 O LIG 1 -3.245 -5.041 0.676 0.00 0.00 -0.394 OA ATOM 31 H LIG 1 -4.134 -4.677 0.538 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -1.763 1.573 1.193 0.00 0.00 +0.146 C BRANCH 32 33 ATOM 33 C LIG 1 -1.985 2.835 0.395 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -1.178 3.963 0.606 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.365 5.122 -0.150 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -2.363 5.169 -1.127 0.00 0.00 +0.052 A ATOM 37 C LIG 1 -3.177 4.053 -1.339 0.00 0.00 +0.019 A ATOM 38 C LIG 1 -2.991 2.894 -0.581 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -2.550 6.356 -1.908 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -2.701 7.318 -2.541 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11