REMARK Name = BDB053274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.509 -1.452 -1.177 0.00 0.00 +0.065 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.413 -0.977 0.519 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -1.690 -1.780 -0.336 0.00 0.00 +0.083 A ATOM 4 N LIG 1 -2.219 -3.049 -0.325 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 -3.243 -2.980 0.502 0.00 0.00 +0.229 A ATOM 6 O LIG 1 -3.409 -1.737 1.065 0.00 0.00 -0.440 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.199 -4.006 0.920 0.00 0.00 +0.055 A ATOM 8 C LIG 1 -4.504 -5.133 0.138 0.00 0.00 +0.053 A ATOM 9 CL LIG 1 -3.831 -5.410 -1.433 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -5.418 -6.094 0.597 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -6.039 -5.948 1.836 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -5.754 -4.838 2.622 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -4.845 -3.878 2.168 0.00 0.00 +0.014 A ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 C LIG 1 -2.339 0.442 0.938 0.00 0.00 +0.076 C BRANCH 14 15 ATOM 15 C LIG 1 -3.192 1.333 0.033 0.00 0.00 +0.008 C BRANCH 15 16 ATOM 16 C LIG 1 -3.103 2.800 0.460 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 -3.852 3.754 -0.476 0.00 0.00 -0.000 C BRANCH 17 19 ATOM 18 C LIG 1 -6.109 3.617 0.709 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -5.357 3.509 -0.608 0.00 0.00 -0.003 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 0.769 -2.097 -0.641 0.00 0.00 +0.066 C BRANCH 20 21 ATOM 21 C LIG 1 1.982 -1.591 -1.341 0.00 0.00 +0.092 A ATOM 22 C LIG 1 2.825 -0.513 -0.965 0.00 0.00 +0.045 A ATOM 23 C LIG 1 3.777 -0.474 -1.969 0.00 0.00 +0.171 A ATOM 24 C LIG 1 4.826 0.440 -2.027 0.00 0.00 +0.095 A ATOM 25 C LIG 1 4.901 1.346 -0.968 0.00 0.00 +0.126 A ATOM 26 C LIG 1 3.939 1.368 0.046 0.00 0.00 +0.046 A ATOM 27 O LIG 1 3.515 -1.452 -2.876 0.00 0.00 -0.354 OA ATOM 28 C LIG 1 2.895 0.431 0.072 0.00 0.00 +0.017 A ATOM 29 N LIG 1 2.388 -2.158 -2.486 0.00 0.00 -0.082 NA BRANCH 25 30 ATOM 30 O LIG 1 5.861 2.321 -0.968 0.00 0.00 -0.475 OA BRANCH 30 31 ATOM 31 C LIG 1 7.131 1.935 -0.415 0.00 0.00 +0.200 C ATOM 32 C LIG 1 7.995 1.279 -1.507 0.00 0.00 +0.067 C ATOM 33 C LIG 1 7.813 3.261 -0.027 0.00 0.00 +0.067 C BRANCH 31 34 ATOM 34 C LIG 1 7.130 1.039 0.846 0.00 0.00 +0.348 C ATOM 35 O LIG 1 7.633 -0.068 0.960 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 6.500 1.591 1.907 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 6.577 0.906 2.603 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13