REMARK Name = BDB004522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.223 -0.124 -0.087 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.040 0.367 0.654 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.209 0.059 -0.326 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.773 1.384 -0.867 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.131 1.472 -0.562 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.914 2.553 -0.910 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.289 3.594 -1.593 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.921 3.538 -1.905 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.207 4.974 -2.058 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.537 0.347 0.128 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.467 0.178 0.483 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.151 2.429 -1.538 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.491 -0.537 0.335 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.608 -1.586 0.948 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.596 -0.887 -1.418 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.253 -0.735 -2.819 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -1.935 -1.903 -3.750 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.502 -3.216 -3.213 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.632 -3.231 -1.690 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -1.533 -2.401 -1.030 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.175 -0.452 -1.478 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.077 0.398 -2.043 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.194 -0.089 2.098 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.842 0.769 3.005 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -2.293 1.955 2.566 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -2.027 0.414 4.342 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -2.818 1.486 5.433 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -1.570 -0.816 4.803 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.936 -1.689 3.919 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.753 -1.331 2.578 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 1.999 1.107 1.068 0.00 0.00 -0.310 N ATOM 32 H LIG 1 1.929 0.373 1.760 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 1.289 0.990 -0.107 0.00 0.00 +0.231 C ATOM 34 O LIG 1 1.443 1.734 -1.073 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 3.100 2.034 1.200 0.00 0.00 +0.139 C BRANCH 35 39 ATOM 36 C LIG 1 6.848 -0.066 0.752 0.00 0.00 +0.059 A ATOM 37 C LIG 1 6.369 0.248 2.029 0.00 0.00 +0.015 A ATOM 38 C LIG 1 5.158 0.933 2.176 0.00 0.00 +0.006 A ATOM 39 C LIG 1 4.417 1.317 1.049 0.00 0.00 -0.030 A ATOM 40 C LIG 1 4.900 0.992 -0.227 0.00 0.00 +0.006 A ATOM 41 C LIG 1 6.109 0.307 -0.376 0.00 0.00 +0.015 A BRANCH 36 43 ATOM 42 O LIG 1 8.608 -1.099 -0.527 0.00 0.00 -0.245 OA ATOM 43 C LIG 1 8.125 -0.792 0.547 0.00 0.00 +0.337 C BRANCH 43 44 ATOM 44 O LIG 1 8.741 -1.102 1.702 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 9.555 -1.566 1.413 0.00 0.00 +0.295 HD ENDBRANCH 43 44 ENDBRANCH 36 43 ENDBRANCH 35 39 ENDBRANCH 31 35 ENDBRANCH 1 33 TORSDOF 6