REMARK Name = BDB054291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.747 0.873 2.103 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.250 1.021 0.808 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -0.124 1.161 0.585 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.025 1.166 1.655 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.527 1.022 2.954 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.846 0.881 3.175 0.00 0.00 +0.023 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 5.376 0.589 2.208 0.00 0.00 -0.269 N ATOM 8 H LIG 1 5.346 1.016 3.120 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 4.168 0.540 1.525 0.00 0.00 +0.308 C ATOM 10 N LIG 1 3.117 0.737 2.411 0.00 0.00 -0.269 N ATOM 11 H LIG 1 3.338 0.616 3.387 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 4.046 0.353 0.322 0.00 0.00 -0.252 OA BRANCH 7 15 ATOM 13 C LIG 1 8.212 -0.488 -0.006 0.00 0.00 -0.045 A ATOM 14 C LIG 1 6.902 -0.244 0.442 0.00 0.00 +0.027 A ATOM 15 C LIG 1 6.663 0.322 1.696 0.00 0.00 +0.035 A ATOM 16 C LIG 1 7.754 0.627 2.519 0.00 0.00 +0.023 A ATOM 17 C LIG 1 9.060 0.384 2.088 0.00 0.00 +0.002 A ATOM 18 C LIG 1 9.287 -0.171 0.831 0.00 0.00 +0.004 A BRANCH 13 19 ATOM 19 C LIG 1 8.451 -1.092 -1.371 0.00 0.00 +0.038 C BRANCH 19 21 ATOM 20 C LIG 1 9.792 0.833 -2.395 0.00 0.00 +0.007 C ATOM 21 C LIG 1 8.588 -0.098 -2.543 0.00 0.00 -0.013 C ATOM 22 C LIG 1 7.314 0.712 -2.790 0.00 0.00 +0.007 C ENDBRANCH 19 21 ENDBRANCH 13 19 ENDBRANCH 7 15 ENDBRANCH 1 10 BRANCH 4 23 ATOM 23 C LIG 1 -2.507 1.295 1.411 0.00 0.00 +0.054 C BRANCH 23 24 ATOM 24 C LIG 1 -3.191 -0.071 1.282 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 N LIG 1 -4.618 0.115 1.033 0.00 0.00 -0.328 N ATOM 26 H LIG 1 -4.844 0.786 0.305 0.00 0.00 +0.147 HD BRANCH 25 27 ATOM 27 C LIG 1 -5.376 -1.052 0.929 0.00 0.00 +0.134 A ATOM 28 C LIG 1 -6.596 -1.097 0.237 0.00 0.00 +0.098 A ATOM 29 C LIG 1 -7.263 -2.311 0.234 0.00 0.00 +0.234 A ATOM 30 O LIG 1 -8.425 -2.207 -0.463 0.00 0.00 -0.435 OA ATOM 31 C LIG 1 -8.521 -0.924 -0.927 0.00 0.00 +0.157 A ATOM 32 N LIG 1 -6.875 -3.452 0.815 0.00 0.00 -0.200 NA ATOM 33 C LIG 1 -5.706 -3.303 1.443 0.00 0.00 +0.227 A ATOM 34 C LIG 1 -7.413 -0.207 -0.512 0.00 0.00 +0.099 A ATOM 35 CL LIG 1 -7.053 1.435 -0.793 0.00 0.00 -0.079 Cl ATOM 36 N LIG 1 -4.953 -2.191 1.529 0.00 0.00 -0.220 NA BRANCH 31 37 ATOM 37 C LIG 1 -9.719 -0.643 -1.716 0.00 0.00 +0.019 A ATOM 38 C LIG 1 -10.916 -1.331 -1.458 0.00 0.00 +0.011 A ATOM 39 C LIG 1 -12.070 -1.070 -2.202 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -12.043 -0.120 -3.219 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -10.863 0.566 -3.494 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -9.709 0.305 -2.749 0.00 0.00 +0.011 A ENDBRANCH 31 37 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 9