REMARK Name = BDB034058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.098 -3.430 -0.778 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.039 -2.725 -1.553 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.827 -1.875 -0.816 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.534 -1.642 0.138 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.190 -2.893 -2.763 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.792 -0.978 -1.441 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.093 0.189 -0.472 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.884 1.198 -0.989 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.440 0.974 -1.806 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -2.670 0.219 0.684 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.476 2.183 -0.085 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -5.777 1.548 0.447 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -6.547 0.891 -0.249 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -6.059 1.779 1.764 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -5.304 1.962 2.413 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -6.850 1.266 2.135 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -4.764 3.489 -0.837 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -5.295 4.645 0.034 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -5.661 5.837 -0.855 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -4.288 5.088 1.097 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -4.068 -1.720 -1.875 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -4.863 -2.314 -0.703 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -6.186 -2.914 -1.189 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -7.049 -3.483 -0.059 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -7.502 -2.458 0.880 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -6.699 -2.080 1.381 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -7.879 -1.665 0.354 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 1.111 -2.419 -0.449 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.728 -2.172 -1.218 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 0.949 -1.472 0.539 0.00 0.00 +0.234 C ATOM 31 O LIG 1 0.028 -1.502 1.353 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 2.039 -0.393 0.578 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 N LIG 1 1.398 0.862 0.972 0.00 0.00 -0.303 N ATOM 34 H LIG 1 0.984 0.891 1.897 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 0.732 1.601 0.022 0.00 0.00 +0.217 C ATOM 36 O LIG 1 0.793 1.404 -1.185 0.00 0.00 -0.275 OA BRANCH 35 37 ATOM 37 C LIG 1 -0.118 2.677 0.585 0.00 0.00 +0.075 C ATOM 38 C LIG 1 0.518 3.855 1.288 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -0.127 4.046 -0.053 0.00 0.00 +0.013 C ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 3.111 -0.843 1.572 0.00 0.00 +0.094 C BRANCH 40 41 ATOM 41 C LIG 1 4.463 -0.353 1.161 0.00 0.00 +0.082 A ATOM 42 S LIG 1 5.157 1.039 1.883 0.00 0.00 -0.072 S ATOM 43 C LIG 1 6.571 0.832 0.920 0.00 0.00 +0.039 A ATOM 44 C LIG 1 6.402 -0.287 0.104 0.00 0.00 +0.078 A ATOM 45 C LIG 1 7.442 -0.647 -0.773 0.00 0.00 +0.029 A ATOM 46 C LIG 1 8.619 0.110 -0.807 0.00 0.00 +0.006 A ATOM 47 C LIG 1 8.784 1.232 0.015 0.00 0.00 -0.044 A ATOM 48 C LIG 1 7.748 1.602 0.892 0.00 0.00 +0.021 A ATOM 49 N LIG 1 5.194 -0.950 0.246 0.00 0.00 -0.244 NA BRANCH 47 50 ATOM 50 C LIG 1 10.065 2.052 -0.013 0.00 0.00 +0.013 C ATOM 51 C LIG 1 10.346 2.624 -1.405 0.00 0.00 +0.012 C ATOM 52 C LIG 1 11.257 1.235 0.492 0.00 0.00 +0.012 C ENDBRANCH 47 50 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 53 ATOM 53 C LIG 1 -0.393 -4.306 0.400 0.00 0.00 +0.015 C ATOM 54 C LIG 1 -1.300 -5.435 -0.114 0.00 0.00 +0.010 C BRANCH 53 56 ATOM 55 C LIG 1 1.772 -5.733 0.508 0.00 0.00 +0.004 C ATOM 56 C LIG 1 0.755 -4.884 1.260 0.00 0.00 +0.002 C ENDBRANCH 53 56 ENDBRANCH 1 53 TORSDOF 21