REMARK Name = BDB050573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.770 -1.769 -2.000 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.951 -3.183 -2.569 0.00 0.00 +0.018 C ATOM 3 C LIG 1 3.354 -3.763 -2.378 0.00 0.00 +0.006 C ATOM 4 C LIG 1 3.395 -4.939 -3.345 0.00 0.00 +0.000 C ATOM 5 C LIG 1 2.460 -4.562 -4.494 0.00 0.00 +0.000 C ATOM 6 C LIG 1 1.798 -3.247 -4.092 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 0.377 -1.201 -2.346 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -0.676 -1.898 -1.777 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -0.414 -2.583 -1.074 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 0.214 -0.231 -3.081 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -1.933 -1.202 -1.490 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -1.770 -0.739 -0.027 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -2.494 0.369 0.337 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -3.189 0.761 -0.304 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -1.039 -1.351 0.758 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -2.446 0.905 1.688 0.00 0.00 +0.110 C ATOM 17 C LIG 1 -2.867 2.355 1.741 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -3.691 2.820 2.774 0.00 0.00 +0.125 A ATOM 19 C LIG 1 -4.085 4.158 2.821 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -3.627 5.059 1.861 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -2.780 4.620 0.846 0.00 0.00 +0.001 A ATOM 22 O LIG 1 -4.183 2.018 3.770 0.00 0.00 -0.492 OA ATOM 23 C LIG 1 -3.469 0.792 3.939 0.00 0.00 +0.231 C ATOM 24 C LIG 1 -2.403 3.277 0.788 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -3.314 0.059 2.621 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C LIG 1 -3.111 -2.172 -1.664 0.00 0.00 +0.032 C BRANCH 26 27 ATOM 27 C LIG 1 -4.497 -1.563 -1.428 0.00 0.00 +0.003 C BRANCH 27 28 ATOM 28 C LIG 1 -4.870 -0.488 -2.456 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 C LIG 1 -5.770 0.609 -1.890 0.00 0.00 +0.077 C BRANCH 29 30 ATOM 30 N LIG 1 -5.065 1.352 -0.846 0.00 0.00 -0.330 NA ATOM 31 H LIG 1 -5.377 1.008 0.067 0.00 0.00 +0.118 HD ATOM 32 H LIG 1 -5.391 2.323 -0.854 0.00 0.00 +0.118 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 34 ATOM 33 C LIG 1 3.075 -1.361 0.059 0.00 0.00 +0.234 C ATOM 34 N LIG 1 1.890 -1.760 -0.529 0.00 0.00 -0.302 N ATOM 35 H LIG 1 1.048 -1.490 -0.022 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 4.119 -1.218 -0.583 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 3.065 -1.192 1.601 0.00 0.00 +0.165 C BRANCH 37 39 ATOM 38 C LIG 1 4.883 -0.787 3.251 0.00 0.00 +0.213 C ATOM 39 N LIG 1 4.386 -0.674 1.976 0.00 0.00 -0.304 N ATOM 40 H LIG 1 5.028 -0.505 1.202 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 4.219 -1.221 4.186 0.00 0.00 -0.276 OA BRANCH 38 43 ATOM 42 C LIG 1 6.849 -0.439 4.790 0.00 0.00 +0.013 C ATOM 43 C LIG 1 6.316 -0.310 3.374 0.00 0.00 +0.092 C ENDBRANCH 38 43 ENDBRANCH 37 39 BRANCH 37 44 ATOM 44 C LIG 1 1.924 -0.339 2.167 0.00 0.00 +0.094 C BRANCH 44 45 ATOM 45 C LIG 1 1.759 0.968 1.453 0.00 0.00 +0.082 A ATOM 46 S LIG 1 2.161 2.448 2.218 0.00 0.00 -0.072 S ATOM 47 C LIG 1 1.700 3.308 0.799 0.00 0.00 +0.041 A ATOM 48 C LIG 1 1.272 2.393 -0.166 0.00 0.00 +0.079 A ATOM 49 C LIG 1 0.862 2.874 -1.425 0.00 0.00 +0.030 A ATOM 50 C LIG 1 0.876 4.249 -1.682 0.00 0.00 +0.022 A ATOM 51 C LIG 1 1.295 5.139 -0.698 0.00 0.00 +0.042 A ATOM 52 CL LIG 1 1.288 6.829 -1.028 0.00 0.00 -0.084 Cl ATOM 53 C LIG 1 1.718 4.692 0.556 0.00 0.00 +0.037 A ATOM 54 N LIG 1 1.283 1.069 0.232 0.00 0.00 -0.244 NA ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 33 37 ENDBRANCH 1 34 TORSDOF 16