REMARK Name = BDB011753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.504 0.542 -0.460 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.482 -0.087 0.511 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.757 0.487 1.573 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.064 -1.282 0.112 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.620 -2.047 -1.019 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.747 -2.207 -1.365 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.076 -3.034 -2.460 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.099 -3.689 -3.208 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.234 -3.542 -2.867 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.832 -1.635 -0.617 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.956 -2.431 -0.318 0.00 0.00 +0.251 C ATOM 12 O LIG 1 3.025 -3.652 -0.447 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -1.586 -2.739 -1.781 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.817 -0.204 -0.305 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 4.153 -1.777 0.252 0.00 0.00 +0.037 A ATOM 16 C LIG 1 4.475 -2.008 1.593 0.00 0.00 +0.014 A ATOM 17 C LIG 1 5.613 -1.412 2.143 0.00 0.00 +0.016 A ATOM 18 C LIG 1 6.434 -0.598 1.348 0.00 0.00 +0.059 A ATOM 19 C LIG 1 6.113 -0.391 -0.002 0.00 0.00 +0.016 A ATOM 20 C LIG 1 4.977 -0.987 -0.555 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 7.651 0.056 1.888 0.00 0.00 +0.337 C ATOM 22 O LIG 1 8.406 0.778 1.265 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 7.861 -0.223 3.186 0.00 0.00 -0.477 OA ATOM 24 H LIG 1 8.686 0.261 3.400 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 26 ATOM 25 C LIG 1 1.188 2.882 -0.946 0.00 0.00 +0.230 C ATOM 26 N LIG 1 0.629 1.959 -0.100 0.00 0.00 -0.301 N ATOM 27 H LIG 1 0.171 2.239 0.763 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 1.736 2.545 -1.996 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 1.163 4.351 -0.448 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -0.241 4.790 -0.040 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 2.425 6.343 -1.049 0.00 0.00 +0.101 C ATOM 32 N LIG 1 1.632 5.228 -1.544 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 2.209 4.658 -2.174 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 4 34 ATOM 34 C LIG 1 -2.212 -1.748 0.889 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 -3.607 -1.167 0.618 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.695 -1.684 1.412 0.00 0.00 -0.010 A ATOM 37 C LIG 1 -6.006 -1.186 1.204 0.00 0.00 -0.016 A ATOM 38 C LIG 1 -7.090 -1.669 1.956 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -6.900 -2.647 2.926 0.00 0.00 +0.018 A ATOM 40 C LIG 1 -5.633 -3.156 3.160 0.00 0.00 +0.016 A ATOM 41 BR LIG 1 -8.371 -3.283 3.927 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 -6.230 -0.203 0.240 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -5.181 0.300 -0.524 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -4.550 -2.680 2.414 0.00 0.00 +0.010 A ATOM 45 C LIG 1 -3.874 -0.163 -0.346 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 -2.828 0.303 -1.095 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -3.039 1.424 -1.945 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 9