REMARK Name = BDB039345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.561 -0.528 -0.387 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -2.891 -0.656 -1.693 0.00 0.00 +0.032 A ATOM 3 C LIG 1 -1.876 -0.835 -2.670 0.00 0.00 +0.066 A ATOM 4 N LIG 1 -0.556 -0.880 -2.245 0.00 0.00 -0.299 N ATOM 5 C LIG 1 0.200 -1.070 -3.380 0.00 0.00 +0.204 A ATOM 6 N LIG 1 -0.537 -1.131 -4.469 0.00 0.00 -0.243 NA ATOM 7 C LIG 1 -0.178 -0.750 -0.901 0.00 0.00 +0.055 A ATOM 8 C LIG 1 -1.830 -0.991 -4.035 0.00 0.00 +0.138 A ATOM 9 C LIG 1 -1.149 -0.577 0.021 0.00 0.00 +0.031 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 1.227 -0.786 -0.468 0.00 0.00 -0.001 A ATOM 11 C LIG 1 2.041 0.347 -0.645 0.00 0.00 +0.016 A ATOM 12 C LIG 1 3.358 0.283 -0.223 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.439 1.307 -0.307 0.00 0.00 +0.144 C ATOM 14 N LIG 1 5.547 0.663 0.386 0.00 0.00 -0.282 N ATOM 15 C LIG 1 5.263 -0.658 0.700 0.00 0.00 +0.248 C ATOM 16 O LIG 1 6.006 -1.506 1.153 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 3.853 -0.881 0.363 0.00 0.00 +0.042 A ATOM 18 C LIG 1 3.081 -2.011 0.548 0.00 0.00 +0.014 A ATOM 19 C LIG 1 1.750 -1.956 0.128 0.00 0.00 +0.011 A BRANCH 14 20 ATOM 20 C LIG 1 6.893 1.226 0.347 0.00 0.00 +0.163 C ATOM 21 C LIG 1 7.664 0.736 -0.888 0.00 0.00 +0.240 C ATOM 22 O LIG 1 7.125 0.457 -1.958 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 9.036 0.736 -0.781 0.00 0.00 -0.255 N ATOM 24 H LIG 1 9.543 0.445 -1.606 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 9.800 1.178 0.270 0.00 0.00 +0.219 C ATOM 26 O LIG 1 11.023 1.247 0.178 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 9.057 1.657 1.495 0.00 0.00 +0.098 C ATOM 28 C LIG 1 7.702 0.977 1.620 0.00 0.00 +0.041 C ENDBRANCH 14 20 ENDBRANCH 7 10 BRANCH 1 29 ATOM 29 C LIG 1 -3.557 -0.326 0.740 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 N LIG 1 -4.912 -0.011 0.283 0.00 0.00 -0.306 NA ATOM 31 H LIG 1 -4.890 0.893 -0.186 0.00 0.00 +0.123 HD BRANCH 30 33 ATOM 32 C LIG 1 -5.845 1.411 2.089 0.00 0.00 +0.029 C ATOM 33 C LIG 1 -5.888 0.046 1.389 0.00 0.00 +0.082 C BRANCH 33 34 ATOM 34 C LIG 1 -7.310 -0.231 0.904 0.00 0.00 -0.012 A ATOM 35 C LIG 1 -8.266 -0.857 1.730 0.00 0.00 +0.046 A ATOM 36 CL LIG 1 -7.903 -1.369 3.343 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -9.572 -1.081 1.277 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -9.954 -0.680 -0.001 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -9.032 -0.049 -0.828 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.728 0.177 -0.379 0.00 0.00 +0.006 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 6