REMARK Name = BDB049164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.306 -1.638 0.397 0.00 0.00 +0.157 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.080 0.503 -0.435 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.694 -0.256 0.566 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -0.646 0.536 1.773 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.052 1.706 1.483 0.00 0.00 +0.049 A ATOM 6 C LIG 1 0.323 2.693 2.438 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.150 2.480 3.737 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -0.871 1.339 4.064 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 0.161 3.662 4.947 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.127 0.363 3.091 0.00 0.00 +0.012 A ATOM 11 N LIG 1 0.379 1.660 0.155 0.00 0.00 -0.349 N ATOM 12 H LIG 1 0.889 2.378 -0.343 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 0.116 0.206 -1.837 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -0.247 -0.813 -2.411 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 0.788 1.236 -2.428 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 2.001 2.142 -4.269 0.00 0.00 +0.048 C ATOM 17 C LIG 1 1.066 1.040 -3.819 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -0.866 -2.598 1.469 0.00 0.00 +0.173 A ATOM 19 N LIG 1 0.309 -3.309 1.448 0.00 0.00 -0.223 N ATOM 20 N LIG 1 0.391 -4.088 2.543 0.00 0.00 -0.044 NA ATOM 21 N LIG 1 -0.719 -3.852 3.224 0.00 0.00 -0.023 NA ATOM 22 N LIG 1 -1.510 -2.944 2.571 0.00 0.00 -0.111 NA BRANCH 19 23 ATOM 23 C LIG 1 1.341 -3.399 0.434 0.00 0.00 +0.182 C BRANCH 23 24 ATOM 24 C LIG 1 2.219 -2.175 0.341 0.00 0.00 -0.026 A ATOM 25 C LIG 1 2.595 -1.427 1.468 0.00 0.00 +0.009 A ATOM 26 C LIG 1 3.388 -0.282 1.338 0.00 0.00 +0.046 A ATOM 27 C LIG 1 3.844 0.117 0.085 0.00 0.00 +0.121 A ATOM 28 C LIG 1 3.529 -0.658 -1.033 0.00 0.00 +0.046 A ATOM 29 C LIG 1 2.725 -1.794 -0.911 0.00 0.00 +0.009 A BRANCH 27 30 ATOM 30 O LIG 1 4.595 1.225 -0.185 0.00 0.00 -0.487 OA BRANCH 30 31 ATOM 31 C LIG 1 4.760 2.171 0.875 0.00 0.00 +0.267 C BRANCH 31 32 ATOM 32 C LIG 1 5.473 3.408 0.384 0.00 0.00 +0.025 A ATOM 33 C LIG 1 5.779 4.412 1.308 0.00 0.00 +0.130 A ATOM 34 F LIG 1 5.433 4.257 2.592 0.00 0.00 -0.205 F ATOM 35 C LIG 1 6.437 5.580 0.927 0.00 0.00 +0.039 A ATOM 36 C LIG 1 6.801 5.762 -0.404 0.00 0.00 +0.003 A ATOM 37 C LIG 1 6.499 4.777 -1.345 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.840 3.606 -0.954 0.00 0.00 +0.010 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 1 18 BRANCH 1 39 ATOM 39 N LIG 1 -2.765 -1.437 0.342 0.00 0.00 -0.303 NA ATOM 40 H LIG 1 -2.956 -0.661 -0.287 0.00 0.00 +0.123 HD BRANCH 39 41 ATOM 41 C LIG 1 -3.477 -2.625 -0.136 0.00 0.00 +0.085 C BRANCH 41 42 ATOM 42 C LIG 1 -5.000 -2.383 -0.196 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -5.378 -1.256 -1.180 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -6.785 -1.396 -1.772 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -7.734 -2.110 -0.824 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -7.250 -3.523 -0.494 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -5.730 -3.682 -0.561 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 13