REMARK Name = BDB044421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.103 -0.501 1.258 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.126 -1.387 1.748 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.161 -0.289 0.772 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -1.016 -1.141 1.026 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.471 0.988 -0.043 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.249 2.265 0.763 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 -1.809 0.874 -0.640 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -1.879 0.137 -1.332 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.975 1.125 0.061 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.015 1.682 1.157 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.258 0.728 -0.696 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.340 0.654 0.274 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -5.322 1.287 1.065 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.154 -0.427 0.387 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.146 -1.391 -0.361 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.957 -0.255 1.461 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.949 -1.252 1.809 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.991 -1.413 0.697 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.647 -0.690 3.057 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -7.293 -2.588 2.177 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -4.532 1.776 -1.787 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -5.747 1.484 -2.636 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -6.877 2.310 -2.564 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.003 2.042 -3.345 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.011 0.946 -4.204 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.894 0.117 -4.284 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.766 0.385 -3.506 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 2.363 -0.077 0.630 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 2.747 -1.030 -0.542 0.00 0.00 +0.135 C BRANCH 29 30 ATOM 30 O LIG 1 1.734 -0.928 -1.557 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 1.878 -1.659 -2.186 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 4.107 -0.767 -1.206 0.00 0.00 +0.044 C BRANCH 32 33 ATOM 33 C LIG 1 4.237 0.637 -1.801 0.00 0.00 +0.072 C BRANCH 33 34 ATOM 34 S LIG 1 5.809 0.800 -2.713 0.00 0.00 -0.160 S BRANCH 34 35 ATOM 35 C LIG 1 6.719 1.944 -1.611 0.00 0.00 +0.074 C BRANCH 35 36 ATOM 36 C LIG 1 7.262 1.300 -0.332 0.00 0.00 +0.046 C BRANCH 36 37 ATOM 37 C LIG 1 8.451 0.396 -0.553 0.00 0.00 -0.047 A ATOM 38 C LIG 1 9.728 0.943 -0.749 0.00 0.00 +0.003 A ATOM 39 C LIG 1 10.830 0.114 -0.963 0.00 0.00 +0.000 A ATOM 40 C LIG 1 10.668 -1.270 -0.987 0.00 0.00 +0.000 A ATOM 41 C LIG 1 9.404 -1.824 -0.795 0.00 0.00 +0.000 A ATOM 42 C LIG 1 8.301 -0.997 -0.578 0.00 0.00 +0.003 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 43 ATOM 43 C LIG 1 3.440 0.154 1.712 0.00 0.00 +0.028 C BRANCH 43 45 ATOM 44 C LIG 1 4.729 -0.432 3.782 0.00 0.00 +0.007 C ATOM 45 C LIG 1 3.662 -0.925 2.795 0.00 0.00 -0.015 C ATOM 46 C LIG 1 4.078 -2.288 2.250 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 28 43 ENDBRANCH 1 28 TORSDOF 19