REMARK Name = BDB020044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.687 -2.294 -0.547 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.327 -2.145 -0.244 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.335 -0.939 -0.505 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.358 0.124 -1.097 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.725 0.006 -1.393 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -2.373 -1.210 -1.119 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -1.433 -4.676 -2.337 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -2.282 -4.687 -1.093 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -2.389 -3.552 -0.257 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -3.198 -3.627 0.896 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -3.884 -4.798 1.218 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -3.764 -5.904 0.392 0.00 0.00 +0.124 A ATOM 13 F LIG 1 -4.421 -7.031 0.697 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -2.974 -5.862 -0.752 0.00 0.00 +0.042 A ENDBRANCH 1 9 BRANCH 3 15 ATOM 15 C LIG 1 1.781 -0.836 -0.163 0.00 0.00 +0.250 C ATOM 16 N LIG 1 2.169 0.398 0.305 0.00 0.00 -0.261 N ATOM 17 H LIG 1 1.479 1.117 0.479 0.00 0.00 +0.157 HD ATOM 18 O LIG 1 2.472 -1.837 -0.302 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 3.432 0.781 0.681 0.00 0.00 +0.166 A ATOM 20 S LIG 1 4.790 -0.230 0.542 0.00 0.00 -0.052 S ATOM 21 C LIG 1 5.786 1.011 1.196 0.00 0.00 +0.041 A ATOM 22 C LIG 1 4.992 2.127 1.466 0.00 0.00 +0.080 A ATOM 23 C LIG 1 5.600 3.277 2.008 0.00 0.00 +0.029 A ATOM 24 C LIG 1 6.975 3.281 2.267 0.00 0.00 +0.002 A ATOM 25 C LIG 1 7.746 2.156 1.992 0.00 0.00 +0.001 A ATOM 26 C LIG 1 7.167 1.002 1.452 0.00 0.00 +0.017 A ATOM 27 N LIG 1 3.648 1.982 1.162 0.00 0.00 -0.225 NA ENDBRANCH 16 19 ENDBRANCH 3 15 BRANCH 5 28 ATOM 28 C LIG 1 -2.487 1.147 -2.034 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 N LIG 1 -2.214 2.416 -1.388 0.00 0.00 -0.313 N ATOM 30 C LIG 1 -2.634 2.772 -0.098 0.00 0.00 +0.204 A ATOM 31 N LIG 1 -3.216 2.063 0.801 0.00 0.00 -0.268 NA ATOM 32 H LIG 1 -3.338 1.111 0.458 0.00 0.00 +0.190 HD ATOM 33 N LIG 1 -2.283 4.120 0.016 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -2.672 4.941 1.137 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -1.738 4.569 -1.175 0.00 0.00 +0.106 A ATOM 36 C LIG 1 -1.691 3.536 -2.027 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 5