REMARK Name = BDB018022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.492 0.543 -0.185 0.00 0.00 -0.268 N ATOM 2 C LIG 1 1.653 -0.497 0.224 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.927 -1.295 1.122 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.399 -0.720 -0.626 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.727 -1.388 0.196 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.016 -0.780 -0.394 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.224 -0.909 0.507 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.214 -1.646 -0.148 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.431 -1.936 0.433 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.645 -1.457 1.726 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.663 -0.711 2.401 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.145 -1.782 2.508 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.792 -2.002 -1.421 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.333 -2.521 -2.097 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.438 -0.430 1.789 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.611 0.631 -0.662 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.511 -1.527 -1.687 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -1.914 -1.668 -2.744 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.249 0.537 -1.233 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.586 1.793 -1.048 0.00 0.00 +0.039 C ATOM 21 C LIG 1 2.053 1.448 -1.242 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.695 -2.906 0.308 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.043 -3.508 1.529 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.390 -2.729 2.567 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.046 -4.895 1.683 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.488 -5.611 3.185 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -0.700 -5.714 0.612 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.355 -5.139 -0.610 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.354 -3.748 -0.762 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 31 ATOM 30 C LIG 1 4.876 1.267 -0.290 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.765 0.790 0.436 0.00 0.00 +0.078 A ATOM 32 C LIG 1 3.937 0.582 1.812 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.151 0.875 2.447 0.00 0.00 +0.017 A ATOM 34 C LIG 1 6.226 1.387 1.715 0.00 0.00 +0.062 A ATOM 35 C LIG 1 6.085 1.587 0.341 0.00 0.00 +0.062 A BRANCH 30 37 ATOM 36 C LIG 1 5.258 0.224 -2.298 0.00 0.00 +0.277 C ATOM 37 O LIG 1 4.833 1.429 -1.656 0.00 0.00 -0.493 OA ENDBRANCH 30 37 BRANCH 34 38 ATOM 38 C LIG 1 7.486 1.696 2.432 0.00 0.00 +0.337 C ATOM 39 O LIG 1 7.676 1.573 3.627 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.455 2.143 1.614 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 9.212 2.302 2.215 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 34 38 ENDBRANCH 1 31 BRANCH 16 42 ATOM 42 C LIG 1 -2.560 1.400 -1.483 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -2.604 2.862 -1.045 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -3.225 3.169 0.347 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -3.830 4.439 -0.285 0.00 0.00 +0.001 C ATOM 46 C LIG 1 -3.766 3.705 -1.641 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 16 42 TORSDOF 7