REMARK Name = BDB053185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.959 -2.847 1.598 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.610 -3.234 1.693 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -0.225 -4.383 1.459 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.409 -2.190 2.186 0.00 0.00 +0.096 C ATOM 5 C LIG 1 1.832 -2.520 1.665 0.00 0.00 +0.033 C ATOM 6 C LIG 1 2.643 -3.474 2.567 0.00 0.00 +0.024 C ATOM 7 C LIG 1 1.978 -3.785 3.902 0.00 0.00 +0.081 C ATOM 8 N LIG 1 1.443 -2.565 4.491 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 1.153 -2.748 5.452 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 0.295 -2.080 3.721 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 2.606 -1.239 1.345 0.00 0.00 -0.043 A ATOM 12 C LIG 1 2.925 -0.934 0.014 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.627 0.233 -0.299 0.00 0.00 +0.046 A ATOM 14 C LIG 1 4.014 1.124 0.703 0.00 0.00 +0.121 A ATOM 15 C LIG 1 3.694 0.835 2.027 0.00 0.00 +0.046 A ATOM 16 C LIG 1 3.001 -0.339 2.344 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 4.703 2.216 0.258 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 5.028 3.228 1.217 0.00 0.00 +0.270 C BRANCH 18 19 ATOM 19 C LIG 1 5.904 4.276 0.526 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 O LIG 1 7.298 3.908 0.537 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 7.644 3.078 -0.502 0.00 0.00 +0.157 A ATOM 22 C LIG 1 7.946 1.737 -0.230 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 7.915 1.108 1.382 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 8.310 0.866 -1.262 0.00 0.00 +0.027 A ATOM 25 C LIG 1 8.402 1.326 -2.581 0.00 0.00 -0.047 A ATOM 26 C LIG 1 8.823 0.398 -3.681 0.00 0.00 +0.044 C ATOM 27 C LIG 1 8.171 2.682 -2.841 0.00 0.00 +0.027 A ATOM 28 C LIG 1 7.805 3.554 -1.810 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 7.625 5.229 -2.205 0.00 0.00 -0.080 Cl ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 30 ATOM 30 C LIG 1 -3.032 -3.794 1.299 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -2.901 -4.933 0.325 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -3.049 -5.213 1.796 0.00 0.00 +0.024 C ENDBRANCH 1 30 BRANCH 1 33 ATOM 33 C LIG 1 -2.389 -1.440 1.700 0.00 0.00 +0.143 C BRANCH 33 38 ATOM 34 C LIG 1 -1.604 1.578 -0.509 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -1.639 1.004 -1.783 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -1.936 -0.348 -1.946 0.00 0.00 +0.121 A ATOM 37 C LIG 1 -2.130 -1.157 -0.827 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -2.103 -0.609 0.464 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -1.857 0.767 0.606 0.00 0.00 +0.009 A BRANCH 36 40 ATOM 40 O LIG 1 -2.022 -0.782 -3.242 0.00 0.00 -0.492 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.050 -1.742 -3.529 0.00 0.00 +0.233 C BRANCH 41 42 ATOM 42 C LIG 1 -4.407 -1.221 -3.152 0.00 0.00 +0.039 C ATOM 43 C LIG 1 -5.142 -1.880 -1.997 0.00 0.00 +0.083 C ATOM 44 C LIG 1 -5.672 -2.004 -3.403 0.00 0.00 +0.020 C BRANCH 43 45 ATOM 45 C LIG 1 -5.792 -1.077 -0.926 0.00 0.00 +0.235 C ATOM 46 N LIG 1 -6.357 0.139 -1.302 0.00 0.00 -0.190 N ATOM 47 H LIG 1 -6.226 0.519 -2.232 0.00 0.00 +0.176 HD ATOM 48 O LIG 1 -5.771 -1.489 0.223 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 S LIG 1 -7.188 1.146 -0.290 0.00 0.00 +0.042 S ATOM 50 O LIG 1 -7.502 2.313 -1.090 0.00 0.00 -0.155 OA ATOM 51 O LIG 1 -8.241 0.400 0.360 0.00 0.00 -0.155 OA ATOM 52 C LIG 1 -5.966 1.620 0.916 0.00 0.00 +0.218 C ENDBRANCH 46 49 ENDBRANCH 43 45 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 BRANCH 34 53 ATOM 53 C LIG 1 -1.304 3.046 -0.338 0.00 0.00 +0.037 C BRANCH 53 54 ATOM 54 C LIG 1 -2.530 3.921 -0.049 0.00 0.00 +0.033 C BRANCH 54 55 ATOM 55 C LIG 1 -3.354 4.265 -1.290 0.00 0.00 +0.160 C BRANCH 55 57 ATOM 56 C LIG 1 -4.870 3.451 -2.889 0.00 0.00 +0.193 C ATOM 57 O LIG 1 -4.059 3.122 -1.766 0.00 0.00 -0.383 OA ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 34 53 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 19