REMARK Name = BDB007128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.205 -3.531 2.125 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -2.014 -2.492 1.075 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.770 -1.918 0.668 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.039 -0.985 -0.335 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.015 -0.238 -0.945 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.304 -0.451 -0.531 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.599 -1.389 0.459 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -2.412 -0.982 -0.527 0.00 0.00 -0.339 N ATOM 9 C LIG 1 0.568 -2.115 1.072 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -3.010 -1.910 0.305 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.481 -2.162 0.326 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.995 -1.631 0.916 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.980 -1.456 -0.029 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.724 -1.343 -1.000 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.216 -1.987 2.068 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.381 -1.709 0.263 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.680 -3.211 0.270 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.233 -0.911 -0.709 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.613 0.402 -0.363 0.00 0.00 +0.009 A ATOM 20 C LIG 1 7.372 1.226 -1.216 0.00 0.00 -0.044 A ATOM 21 C LIG 1 7.738 0.677 -2.456 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.362 -0.614 -2.831 0.00 0.00 +0.001 A ATOM 23 C LIG 1 6.608 -1.402 -1.965 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 7.795 2.641 -0.862 0.00 0.00 +0.019 C ATOM 25 C LIG 1 6.905 3.545 -0.045 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.177 3.013 0.550 0.00 0.00 +0.009 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -3.111 -0.147 -1.504 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -3.828 1.017 -0.860 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -5.219 1.142 -0.993 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -5.900 2.200 -0.388 0.00 0.00 +0.140 A ATOM 31 C LIG 1 -5.191 3.190 0.298 0.00 0.00 +0.083 A ATOM 32 CL LIG 1 -5.978 4.562 0.986 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 -3.806 3.082 0.427 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -3.129 1.999 -0.142 0.00 0.00 +0.007 A BRANCH 30 35 ATOM 35 O LIG 1 -7.259 2.255 -0.566 0.00 0.00 -0.476 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.971 1.776 0.585 0.00 0.00 +0.278 C ATOM 37 C LIG 1 -9.290 2.540 0.632 0.00 0.00 +0.064 C BRANCH 36 38 ATOM 38 C LIG 1 -8.253 0.273 0.511 0.00 0.00 +0.346 C ATOM 39 O LIG 1 -7.928 -0.508 -0.371 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 -8.912 -0.188 1.597 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 -9.008 -1.149 1.429 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 10