REMARK Name = BDB004492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.344 0.944 -0.480 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -1.062 1.659 -0.372 0.00 0.00 +0.193 C ATOM 3 C LIG 1 -0.844 1.648 1.132 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -1.802 0.828 1.730 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -1.856 0.566 3.088 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -0.909 1.182 3.898 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.017 2.072 3.341 0.00 0.00 +0.020 A ATOM 8 C LIG 1 0.033 2.329 1.963 0.00 0.00 +0.050 A ATOM 9 CL LIG 1 1.104 3.552 1.400 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.763 0.408 0.712 0.00 0.00 +0.250 C ATOM 11 O LIG 1 -3.749 -0.260 0.946 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.213 3.069 -0.968 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.488 3.472 -2.104 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.633 4.755 -2.635 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.511 5.656 -2.041 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.692 7.240 -2.692 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.257 5.281 -0.927 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.114 3.995 -0.399 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 1 19 ATOM 19 C LIG 1 -3.035 0.714 -1.737 0.00 0.00 +0.146 C BRANCH 19 23 ATOM 20 C LIG 1 -2.718 -3.335 -3.232 0.00 0.00 +0.052 A ATOM 21 C LIG 1 -1.693 -2.416 -3.484 0.00 0.00 +0.019 A ATOM 22 C LIG 1 -1.795 -1.107 -3.008 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -2.913 -0.701 -2.262 0.00 0.00 -0.030 A ATOM 24 C LIG 1 -3.926 -1.633 -2.005 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -3.836 -2.939 -2.495 0.00 0.00 +0.019 A BRANCH 20 27 ATOM 26 N LIG 1 -2.541 -5.777 -4.087 0.00 0.00 -0.191 NA ATOM 27 C LIG 1 -2.619 -4.682 -3.709 0.00 0.00 +0.099 C ENDBRANCH 20 27 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 2 28 ATOM 28 O LIG 1 -0.179 0.837 -1.137 0.00 0.00 -0.347 OA BRANCH 28 29 ATOM 29 C LIG 1 1.199 0.768 -0.828 0.00 0.00 +0.173 C BRANCH 29 30 ATOM 30 C LIG 1 1.545 -0.458 0.003 0.00 0.00 +0.028 C ATOM 31 C LIG 1 1.579 -1.789 -0.739 0.00 0.00 +0.013 C ATOM 32 C LIG 1 0.504 -1.540 0.274 0.00 0.00 +0.013 C BRANCH 30 33 ATOM 33 C LIG 1 2.640 -0.186 1.027 0.00 0.00 +0.241 C BRANCH 33 34 ATOM 34 O LIG 1 2.953 -1.368 1.778 0.00 0.00 -0.464 OA BRANCH 34 35 ATOM 35 C LIG 1 3.067 -1.216 3.124 0.00 0.00 +0.308 C ATOM 36 O LIG 1 2.807 -0.194 3.746 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 C LIG 1 3.488 -2.512 3.793 0.00 0.00 +0.132 C BRANCH 37 38 ATOM 38 C LIG 1 4.307 -3.447 2.905 0.00 0.00 +0.131 C BRANCH 38 39 ATOM 39 C LIG 1 5.603 -2.812 2.459 0.00 0.00 +0.305 C ATOM 40 O LIG 1 5.989 -1.705 2.796 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 6.313 -3.614 1.639 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 5.892 -4.474 1.452 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 14