REMARK Name = BDB034064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.869 -3.003 0.861 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -1.141 -3.658 2.205 0.00 0.00 +0.038 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.134 -2.590 -0.529 0.00 0.00 +0.234 C ATOM 4 N LIG 1 0.557 -2.718 0.717 0.00 0.00 -0.303 N ATOM 5 H LIG 1 1.006 -2.255 1.501 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 0.559 -2.893 -1.575 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 2.527 -1.939 -0.518 0.00 0.00 +0.165 C BRANCH 7 9 ATOM 8 C LIG 1 4.107 -3.328 -1.812 0.00 0.00 +0.213 C ATOM 9 N LIG 1 3.202 -2.287 -1.770 0.00 0.00 -0.304 N ATOM 10 H LIG 1 2.651 -2.151 -2.614 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 4.526 -3.904 -0.811 0.00 0.00 -0.276 OA BRANCH 8 13 ATOM 12 C LIG 1 5.592 -4.757 -3.268 0.00 0.00 +0.013 C ATOM 13 C LIG 1 4.540 -3.666 -3.225 0.00 0.00 +0.092 C ENDBRANCH 8 13 ENDBRANCH 7 9 BRANCH 7 14 ATOM 14 C LIG 1 2.341 -0.423 -0.378 0.00 0.00 +0.094 C BRANCH 14 15 ATOM 15 C LIG 1 3.521 0.196 0.303 0.00 0.00 +0.082 A ATOM 16 S LIG 1 4.719 1.032 -0.594 0.00 0.00 -0.072 S ATOM 17 C LIG 1 5.578 1.361 0.862 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.877 0.808 1.935 0.00 0.00 +0.078 A ATOM 19 C LIG 1 5.397 0.964 3.232 0.00 0.00 +0.029 A ATOM 20 C LIG 1 6.606 1.648 3.421 0.00 0.00 +0.006 A ATOM 21 C LIG 1 7.311 2.189 2.338 0.00 0.00 -0.044 A ATOM 22 C LIG 1 6.787 2.055 1.040 0.00 0.00 +0.021 A ATOM 23 N LIG 1 3.701 0.152 1.606 0.00 0.00 -0.244 NA BRANCH 21 24 ATOM 24 C LIG 1 8.621 2.920 2.590 0.00 0.00 +0.013 C ATOM 25 C LIG 1 8.493 4.411 2.272 0.00 0.00 +0.012 C ATOM 26 C LIG 1 9.784 2.291 1.822 0.00 0.00 +0.012 C ENDBRANCH 21 24 ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 3 7 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 C LIG 1 -1.583 -1.643 0.759 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -1.957 -1.293 -0.524 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -2.052 -2.050 -1.197 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -1.713 -0.870 1.707 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.677 -0.049 -0.814 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -4.155 -0.312 -0.440 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -4.379 -0.286 0.928 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -3.528 -0.330 1.493 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -5.017 -0.595 -1.267 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -5.558 -0.893 1.538 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 C LIG 1 -5.448 -2.440 1.415 0.00 0.00 +0.231 C ATOM 38 O LIG 1 -4.502 -3.031 0.892 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 -6.424 -3.176 2.028 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -6.380 -4.178 1.890 0.00 0.00 +0.145 HD ATOM 41 H LIG 1 -7.305 -2.784 2.330 0.00 0.00 +0.145 HD ENDBRANCH 36 37 BRANCH 36 42 ATOM 42 C LIG 1 -6.910 -0.310 1.080 0.00 0.00 +0.034 C BRANCH 42 43 ATOM 43 C LIG 1 -7.263 1.049 1.727 0.00 0.00 -0.015 C ATOM 44 C LIG 1 -8.704 1.429 1.369 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -6.321 2.177 1.312 0.00 0.00 +0.007 C ENDBRANCH 42 43 ENDBRANCH 36 42 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 46 ATOM 46 C LIG 1 -2.486 0.320 -2.292 0.00 0.00 +0.032 C BRANCH 46 47 ATOM 47 C LIG 1 -2.611 1.819 -2.594 0.00 0.00 +0.003 C BRANCH 47 48 ATOM 48 C LIG 1 -3.977 2.425 -2.263 0.00 0.00 +0.015 C BRANCH 48 49 ATOM 49 C LIG 1 -4.093 3.900 -2.659 0.00 0.00 +0.077 C BRANCH 49 50 ATOM 50 N LIG 1 -4.142 4.081 -4.101 0.00 0.00 -0.330 NA ATOM 51 H LIG 1 -4.256 5.069 -4.322 0.00 0.00 +0.118 HD ATOM 52 H LIG 1 -3.263 3.795 -4.522 0.00 0.00 +0.118 HD ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 31 46 ENDBRANCH 28 31 ENDBRANCH 1 27 TORSDOF 19