REMARK Name = BDB019201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.989 0.188 1.060 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 -0.540 1.606 1.005 0.00 0.00 +0.136 C ATOM 3 C LIG 1 -1.412 2.467 0.123 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.931 3.526 0.874 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.760 4.484 0.333 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.075 4.358 -1.021 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.568 3.297 -1.793 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -4.108 5.521 -1.759 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.500 3.441 2.191 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -1.747 4.080 2.933 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.729 2.337 -1.219 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -0.679 2.335 2.388 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -0.186 1.998 3.454 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 0.931 1.494 0.548 0.00 0.00 +0.082 C ATOM 15 C LIG 1 1.425 0.304 1.374 0.00 0.00 +0.135 C ATOM 16 N LIG 1 2.341 -0.577 0.690 0.00 0.00 -0.262 N ATOM 17 C LIG 1 1.835 -1.784 0.349 0.00 0.00 +0.049 A ATOM 18 C LIG 1 2.873 -2.439 -0.232 0.00 0.00 +0.023 A ATOM 19 C LIG 1 4.007 -1.522 -0.176 0.00 0.00 +0.094 A ATOM 20 C LIG 1 5.254 -1.896 -0.699 0.00 0.00 +0.045 A ATOM 21 C LIG 1 5.268 -3.200 -1.253 0.00 0.00 +0.061 A ATOM 22 C LIG 1 4.114 -4.064 -1.280 0.00 0.00 +0.016 A ATOM 23 C LIG 1 2.848 -3.719 -0.763 0.00 0.00 +0.012 A ATOM 24 C LIG 1 0.416 -1.898 0.720 0.00 0.00 +0.076 C ATOM 25 N LIG 1 3.629 -0.371 0.424 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 0.163 -0.595 1.556 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 1.760 2.766 0.613 0.00 0.00 -0.003 A ATOM 28 C LIG 1 1.878 3.561 -0.540 0.00 0.00 +0.145 A ATOM 29 F LIG 1 1.266 3.166 -1.669 0.00 0.00 -0.204 F ATOM 30 C LIG 1 2.610 4.748 -0.537 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 2.729 5.710 -1.960 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 3.246 5.169 0.628 0.00 0.00 +0.023 A ATOM 33 C LIG 1 3.143 4.397 1.784 0.00 0.00 +0.002 A ATOM 34 C LIG 1 2.406 3.208 1.778 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 21 35 ATOM 35 C LIG 1 6.518 -3.742 -1.847 0.00 0.00 +0.337 C ATOM 36 O LIG 1 6.649 -4.842 -2.351 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.547 -2.879 -1.784 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.288 -3.362 -2.206 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 21 35 BRANCH 1 39 ATOM 39 C LIG 1 -2.226 -0.053 1.813 0.00 0.00 +0.121 C BRANCH 39 42 ATOM 40 C LIG 1 -3.760 -3.051 0.013 0.00 0.00 +0.121 A ATOM 41 C LIG 1 -3.252 -1.778 0.271 0.00 0.00 +0.050 A ATOM 42 C LIG 1 -2.789 -1.435 1.556 0.00 0.00 -0.030 A ATOM 43 C LIG 1 -2.852 -2.384 2.583 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -3.369 -3.653 2.332 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -3.821 -3.981 1.053 0.00 0.00 +0.045 A BRANCH 40 46 ATOM 46 O LIG 1 -4.235 -3.506 -1.184 0.00 0.00 -0.492 OA BRANCH 46 48 ATOM 47 C LIG 1 -5.211 -1.766 -2.562 0.00 0.00 +0.048 C ATOM 48 C LIG 1 -4.038 -2.707 -2.349 0.00 0.00 +0.225 C ENDBRANCH 46 48 ENDBRANCH 40 46 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 7