REMARK Name = BDB005421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.911 -0.004 -0.361 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.093 -0.054 0.610 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.149 0.604 0.063 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.541 0.953 0.395 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.900 1.737 -0.835 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.832 1.779 -1.784 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.778 2.312 -2.880 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.758 1.051 -1.154 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.517 0.694 -1.426 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.153 2.410 -0.982 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -5.053 2.508 0.094 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.283 3.161 -0.047 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -7.346 3.253 1.305 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.635 3.730 -1.264 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.808 4.360 -1.419 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.766 3.652 -2.341 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.536 2.998 -2.199 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.406 -0.278 0.614 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.894 -0.568 1.900 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.675 -1.705 2.128 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.971 -2.565 1.074 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -5.928 -3.966 1.357 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.494 -2.299 -0.206 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.714 -1.163 -0.436 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 2.459 -1.959 -0.583 0.00 0.00 +0.131 A ATOM 26 C LIG 1 2.234 -0.612 -0.257 0.00 0.00 +0.060 A ATOM 27 C LIG 1 3.321 0.184 0.123 0.00 0.00 +0.028 A ATOM 28 C LIG 1 4.598 -0.377 0.218 0.00 0.00 +0.038 A ATOM 29 C LIG 1 4.803 -1.736 -0.044 0.00 0.00 +0.016 A ATOM 30 C LIG 1 3.729 -2.527 -0.450 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 5.714 0.472 0.685 0.00 0.00 +0.246 C ATOM 32 N LIG 1 6.861 0.574 -0.100 0.00 0.00 -0.304 N ATOM 33 C LIG 1 6.909 0.281 -1.526 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.983 1.328 0.431 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.573 1.033 1.770 0.00 0.00 -0.270 OA ENDBRANCH 28 31 BRANCH 25 37 ATOM 36 C LIG 1 1.294 -2.762 -2.389 0.00 0.00 +0.277 C ATOM 37 O LIG 1 1.426 -2.777 -0.966 0.00 0.00 -0.494 OA ENDBRANCH 25 37 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 -0.073 -0.643 1.944 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -0.195 -2.164 1.923 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.092 -0.178 2.817 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6