REMARK Name = BDB024233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.918 -1.048 2.698 0.00 0.00 -0.269 N ATOM 2 H LIG 1 3.044 -0.771 3.662 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 4.093 -1.474 2.150 0.00 0.00 +0.240 C ATOM 4 O LIG 1 5.081 -1.414 2.898 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -0.988 -0.650 1.205 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.101 -1.089 0.448 0.00 0.00 +0.136 A ATOM 7 N LIG 1 1.382 -1.237 0.887 0.00 0.00 -0.238 NA ATOM 8 C LIG 1 1.636 -0.941 2.166 0.00 0.00 +0.125 A ATOM 9 C LIG 1 0.635 -0.493 3.017 0.00 0.00 +0.045 A ATOM 10 C LIG 1 -0.670 -0.351 2.531 0.00 0.00 +0.028 A BRANCH 5 14 ATOM 11 C LIG 1 -5.017 -0.144 -0.360 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -4.672 -1.014 0.860 0.00 0.00 +0.031 C ATOM 13 C LIG 1 -3.433 -0.506 1.595 0.00 0.00 +0.106 C ATOM 14 N LIG 1 -2.270 -0.514 0.698 0.00 0.00 -0.329 N ATOM 15 C LIG 1 -2.509 -0.418 -0.743 0.00 0.00 +0.106 C ATOM 16 C LIG 1 -3.753 0.419 -1.029 0.00 0.00 +0.031 C BRANCH 11 18 ATOM 17 N LIG 1 -6.736 1.606 -0.916 0.00 0.00 -0.302 N ATOM 18 C LIG 1 -5.932 1.014 0.054 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -5.908 1.435 1.213 0.00 0.00 -0.275 OA BRANCH 17 21 ATOM 20 C LIG 1 -8.072 0.128 -2.379 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -6.921 1.118 -2.284 0.00 0.00 +0.104 C ENDBRANCH 17 21 BRANCH 17 22 ATOM 22 C LIG 1 -7.549 2.758 -0.518 0.00 0.00 +0.104 C ATOM 23 C LIG 1 -6.794 4.064 -0.712 0.00 0.00 +0.024 C ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 5 14 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 4.190 -2.019 0.696 0.00 0.00 +0.171 C BRANCH 24 25 ATOM 25 C LIG 1 4.066 -3.542 0.709 0.00 0.00 -0.022 A ATOM 26 C LIG 1 2.977 -4.170 0.087 0.00 0.00 +0.005 A ATOM 27 C LIG 1 2.858 -5.562 0.096 0.00 0.00 +0.000 A ATOM 28 C LIG 1 3.825 -6.342 0.725 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.913 -5.734 1.348 0.00 0.00 +0.000 A ATOM 30 C LIG 1 5.033 -4.343 1.341 0.00 0.00 +0.005 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 N LIG 1 5.492 -1.628 0.071 0.00 0.00 -0.302 NA ATOM 32 H LIG 1 5.690 -2.317 -0.655 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 5.457 -0.304 -0.563 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C LIG 1 5.374 0.881 0.409 0.00 0.00 +0.050 C BRANCH 34 35 ATOM 35 C LIG 1 5.465 2.203 -0.320 0.00 0.00 -0.046 A ATOM 36 C LIG 1 4.308 2.819 -0.816 0.00 0.00 +0.005 A ATOM 37 C LIG 1 4.393 4.031 -1.504 0.00 0.00 +0.019 A ATOM 38 C LIG 1 5.636 4.638 -1.706 0.00 0.00 +0.052 A ATOM 39 C LIG 1 6.795 4.025 -1.218 0.00 0.00 +0.019 A ATOM 40 C LIG 1 6.709 2.812 -0.530 0.00 0.00 +0.005 A BRANCH 38 41 ATOM 41 C LIG 1 5.723 5.881 -2.414 0.00 0.00 +0.099 C ATOM 42 N LIG 1 5.790 6.887 -2.989 0.00 0.00 -0.191 NA ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 3 24 TORSDOF 12