REMARK Name = BDB027423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.439 -1.683 -1.304 0.00 0.00 +0.090 A ATOM 2 N LIG 1 1.822 -2.626 -0.555 0.00 0.00 -0.252 NA ATOM 3 C LIG 1 0.491 -2.479 -0.327 0.00 0.00 +0.135 A ATOM 4 C LIG 1 -0.314 -1.445 -0.813 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.338 -0.487 -1.609 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.723 -0.615 -1.843 0.00 0.00 +0.037 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.645 -2.009 -1.905 0.00 0.00 +0.173 A ATOM 8 C LIG 1 5.954 -3.048 -1.293 0.00 0.00 +0.168 A ATOM 9 F LIG 1 6.612 -4.140 -0.876 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.584 -2.977 -1.081 0.00 0.00 +0.072 A ATOM 11 C LIG 1 3.898 -1.845 -1.509 0.00 0.00 +0.092 A ATOM 12 N LIG 1 4.548 -0.820 -2.131 0.00 0.00 -0.250 NA ATOM 13 C LIG 1 5.889 -0.924 -2.310 0.00 0.00 +0.160 A BRANCH 7 15 ATOM 14 C LIG 1 8.747 -0.956 -2.059 0.00 0.00 +0.277 C ATOM 15 O LIG 1 7.989 -2.160 -2.082 0.00 0.00 -0.491 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.680 -1.356 -0.554 0.00 0.00 -0.326 N ATOM 17 C LIG 1 -2.072 -0.374 0.485 0.00 0.00 +0.133 C ATOM 18 C LIG 1 -2.378 -0.999 1.885 0.00 0.00 +0.075 C ATOM 19 C LIG 1 -3.368 -2.168 1.689 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -2.837 -3.199 0.689 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -2.512 -2.560 -0.660 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 -2.887 0.152 2.771 0.00 0.00 +0.064 A ATOM 23 N LIG 1 -1.917 0.975 3.265 0.00 0.00 -0.238 NA ATOM 24 C LIG 1 -2.308 2.040 3.995 0.00 0.00 +0.130 A ATOM 25 CL LIG 1 -1.026 3.023 4.563 0.00 0.00 -0.062 Cl ATOM 26 C LIG 1 -3.622 2.344 4.290 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -4.604 1.495 3.796 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -4.237 0.389 3.027 0.00 0.00 +0.025 A ENDBRANCH 18 22 BRANCH 18 29 ATOM 29 N LIG 1 -1.145 -1.575 2.499 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 -1.342 -1.765 3.482 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 -0.463 -0.808 2.538 0.00 0.00 +0.119 HD ENDBRANCH 18 29 ENDBRANCH 4 16 BRANCH 5 32 ATOM 32 C LIG 1 -0.402 0.649 -2.283 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -0.464 1.865 -1.487 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -1.595 2.597 -1.239 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -1.168 3.656 -0.451 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -2.153 4.563 -0.025 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -3.432 4.362 -0.421 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -3.702 3.287 -1.193 0.00 0.00 +0.225 A ATOM 39 N LIG 1 0.197 3.604 -0.256 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -2.850 2.349 -1.651 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 0.586 2.521 -0.895 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -1.879 5.676 0.761 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -2.572 6.403 0.649 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -0.900 5.942 0.768 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8