REMARK Name = BDB056674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.805 -0.057 1.562 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.640 -0.755 1.222 0.00 0.00 -0.230 N ATOM 3 C LIG 1 0.437 -0.294 0.475 0.00 0.00 +0.308 C ATOM 4 N LIG 1 1.351 -1.267 0.116 0.00 0.00 -0.299 N ATOM 5 H LIG 1 0.916 -2.125 -0.189 0.00 0.00 +0.150 HD ATOM 6 O LIG 1 0.631 0.886 0.200 0.00 0.00 -0.252 OA ATOM 7 C LIG 1 -0.750 -2.067 1.838 0.00 0.00 +0.143 C ATOM 8 C LIG 1 -1.871 -1.837 2.883 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -2.606 -0.625 2.416 0.00 0.00 -0.258 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -1.008 -3.187 0.832 0.00 0.00 -0.024 A ATOM 11 C LIG 1 -1.888 -3.032 -0.251 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.104 -4.077 -1.152 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -1.443 -5.289 -0.980 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 -1.707 -6.575 -2.091 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -0.566 -5.465 0.087 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -0.349 -4.420 0.989 0.00 0.00 +0.007 A ENDBRANCH 7 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.764 -3.015 3.212 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -4.058 -3.127 2.681 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -4.855 -4.237 2.969 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.366 -5.243 3.796 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -5.346 -6.612 4.150 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -3.088 -5.147 4.342 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.291 -4.038 4.052 0.00 0.00 +0.007 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -2.996 1.350 -0.111 0.00 0.00 +0.131 A ATOM 25 C LIG 1 -2.121 1.246 0.967 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -1.587 2.398 1.544 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -1.886 3.655 1.003 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -2.726 3.787 -0.118 0.00 0.00 -0.038 A ATOM 29 C LIG 1 -3.270 2.606 -0.664 0.00 0.00 +0.050 A BRANCH 28 30 ATOM 30 C LIG 1 -3.053 5.151 -0.753 0.00 0.00 -0.013 C ATOM 31 C LIG 1 -2.381 6.348 -0.043 0.00 0.00 +0.015 C ATOM 32 C LIG 1 -4.577 5.391 -0.708 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -2.578 5.167 -2.222 0.00 0.00 +0.015 C ENDBRANCH 28 30 BRANCH 24 34 ATOM 34 O LIG 1 -3.548 0.229 -0.677 0.00 0.00 -0.492 OA BRANCH 34 36 ATOM 35 C LIG 1 -5.472 -1.177 -0.887 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -4.934 0.127 -0.324 0.00 0.00 +0.226 C ENDBRANCH 34 36 ENDBRANCH 24 34 ENDBRANCH 1 25 BRANCH 4 37 ATOM 37 C LIG 1 2.514 -0.882 -0.665 0.00 0.00 +0.106 C BRANCH 37 38 ATOM 38 C LIG 1 3.475 -2.053 -0.830 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 4.636 -1.783 -1.792 0.00 0.00 +0.002 C BRANCH 39 40 ATOM 40 C LIG 1 5.617 -0.699 -1.328 0.00 0.00 +0.000 C BRANCH 40 41 ATOM 41 C LIG 1 5.322 0.677 -1.935 0.00 0.00 +0.000 C BRANCH 41 42 ATOM 42 C LIG 1 6.250 1.777 -1.411 0.00 0.00 +0.009 C BRANCH 42 43 ATOM 43 C LIG 1 7.701 1.609 -1.858 0.00 0.00 +0.098 C BRANCH 43 44 ATOM 44 C LIG 1 8.572 2.768 -1.419 0.00 0.00 +0.235 C ATOM 45 N LIG 1 9.866 2.683 -1.885 0.00 0.00 -0.197 N ATOM 46 H LIG 1 10.092 2.182 -2.737 0.00 0.00 +0.182 HD ATOM 47 O LIG 1 8.199 3.695 -0.704 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 O LIG 1 10.673 3.814 -1.603 0.00 0.00 -0.295 OA ATOM 49 H LIG 1 10.073 4.370 -1.056 0.00 0.00 +0.241 HD ENDBRANCH 45 48 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 15