REMARK Name = BDB014118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.728 -0.370 -0.895 0.00 0.00 -0.253 N ATOM 2 C LIG 1 0.029 0.560 0.068 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -1.347 0.438 -0.435 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.472 -0.419 -1.481 0.00 0.00 +0.083 A ATOM 5 C LIG 1 -2.821 -0.424 -1.793 0.00 0.00 +0.079 A ATOM 6 N LIG 1 -3.516 0.398 -0.984 0.00 0.00 -0.175 NA ATOM 7 N LIG 1 -2.575 0.914 -0.144 0.00 0.00 -0.262 N ATOM 8 C LIG 1 -0.194 -0.959 -1.821 0.00 0.00 +0.255 C ATOM 9 O LIG 1 -0.004 -1.738 -2.739 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 4.643 -2.859 -2.714 0.00 0.00 +0.047 C ATOM 11 C LIG 1 4.086 -1.792 -1.807 0.00 0.00 -0.004 A ATOM 12 C LIG 1 4.923 -0.990 -0.972 0.00 0.00 +0.164 A ATOM 13 N LIG 1 4.321 -0.048 -0.161 0.00 0.00 -0.285 N ATOM 14 C LIG 1 5.356 0.548 0.526 0.00 0.00 +0.135 A ATOM 15 N LIG 1 6.498 0.010 0.146 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 5.184 1.620 1.531 0.00 0.00 +0.088 C ATOM 17 C LIG 1 2.947 0.176 -0.122 0.00 0.00 +0.118 A ATOM 18 C LIG 1 2.115 -0.551 -0.898 0.00 0.00 +0.055 A ATOM 19 N LIG 1 6.225 -0.956 -0.793 0.00 0.00 -0.129 NA ATOM 20 C LIG 1 2.749 -1.567 -1.754 0.00 0.00 +0.032 A ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 C LIG 1 0.147 0.157 1.528 0.00 0.00 -0.021 A ATOM 22 C LIG 1 0.376 1.141 2.506 0.00 0.00 +0.007 A ATOM 23 C LIG 1 0.474 0.796 3.856 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.340 -0.535 4.244 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 0.462 -0.957 5.906 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 0.106 -1.524 3.292 0.00 0.00 +0.020 A ATOM 27 C LIG 1 0.007 -1.180 1.942 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 5 28 ATOM 28 C LIG 1 -3.469 -1.252 -2.928 0.00 0.00 +0.040 C ATOM 29 C LIG 1 -3.491 -2.755 -2.817 0.00 0.00 +0.010 C ATOM 30 C LIG 1 -4.765 -1.976 -2.670 0.00 0.00 +0.010 C ENDBRANCH 5 28 BRANCH 7 31 ATOM 31 C LIG 1 -2.973 1.828 0.913 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 C LIG 1 -4.091 2.779 0.477 0.00 0.00 +0.239 C BRANCH 32 33 ATOM 33 C LIG 1 -4.184 3.910 1.498 0.00 0.00 +0.417 C ATOM 34 F LIG 1 -5.147 4.802 1.187 0.00 0.00 -0.168 F ATOM 35 F LIG 1 -3.009 4.591 1.541 0.00 0.00 -0.168 F ATOM 36 F LIG 1 -4.417 3.449 2.746 0.00 0.00 -0.168 F ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 O LIG 1 -5.333 2.058 0.348 0.00 0.00 -0.381 OA ATOM 38 H LIG 1 -5.152 1.326 -0.287 0.00 0.00 +0.210 HD ENDBRANCH 32 37 ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 7