REMARK Name = BDB006573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.027 1.222 -0.246 0.00 0.00 +0.199 A ATOM 2 N LIG 1 -0.429 0.008 0.044 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.326 -0.997 -0.283 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.362 -0.313 -0.917 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.442 -1.004 -1.462 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.396 -2.376 -1.319 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.404 -3.064 -0.695 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.355 -2.390 -0.153 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.146 1.036 -0.905 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.485 -3.206 -1.860 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.435 -4.535 -1.702 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.715 -5.061 -1.235 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.535 -5.035 -2.277 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.845 -6.214 -2.334 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.265 -3.992 -2.796 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.532 -2.797 -2.496 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.375 -3.200 0.546 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.279 -3.202 1.945 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.675 -3.998 2.572 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.822 -3.996 4.281 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.504 -4.782 1.786 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.435 -4.823 0.435 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.490 -4.046 -0.148 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 N LIG 1 -0.445 2.422 0.041 0.00 0.00 -0.296 N ATOM 25 C LIG 1 -0.798 3.497 -0.896 0.00 0.00 +0.132 C BRANCH 24 27 ATOM 26 C LIG 1 -1.503 3.643 2.043 0.00 0.00 +0.166 C ATOM 27 C LIG 1 -0.361 2.789 1.484 0.00 0.00 +0.132 C ATOM 28 C LIG 1 0.883 3.635 1.788 0.00 0.00 +0.185 C ATOM 29 O LIG 1 0.532 4.614 2.779 0.00 0.00 -0.375 OA ATOM 30 C LIG 1 -0.802 4.328 3.208 0.00 0.00 +0.193 C BRANCH 26 32 ATOM 31 C LIG 1 -3.731 2.906 1.699 0.00 0.00 +0.194 C ATOM 32 O LIG 1 -2.588 2.861 2.542 0.00 0.00 -0.376 OA ENDBRANCH 26 32 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 0.951 -0.170 0.466 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 1.897 -0.602 -0.673 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.072 0.527 -1.711 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.379 0.387 -2.484 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.606 0.486 -1.558 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.178 1.904 -1.539 0.00 0.00 +0.007 C ATOM 39 C LIG 1 4.301 0.019 -0.124 0.00 0.00 +0.003 C ATOM 40 C LIG 1 3.249 -1.084 -0.107 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7