REMARK Name = BDB034068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.129 -3.495 -1.413 0.00 0.00 +0.167 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.184 -2.836 -1.961 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.318 -3.723 -1.344 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.648 -4.173 -0.499 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.782 -1.925 -2.682 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.681 -3.100 -1.677 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C LIG 1 4.787 -2.818 -3.868 0.00 0.00 +0.213 C ATOM 8 N LIG 1 4.503 -2.336 -2.611 0.00 0.00 -0.304 N ATOM 9 H LIG 1 4.443 -1.324 -2.494 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 4.567 -3.977 -4.207 0.00 0.00 -0.276 OA BRANCH 7 12 ATOM 11 C LIG 1 5.758 -2.324 -6.144 0.00 0.00 +0.013 C ATOM 12 C LIG 1 5.417 -1.773 -4.770 0.00 0.00 +0.092 C ENDBRANCH 7 12 ENDBRANCH 6 8 BRANCH 6 13 ATOM 13 C LIG 1 4.052 -2.813 -0.219 0.00 0.00 +0.094 C BRANCH 13 14 ATOM 14 C LIG 1 3.923 -1.369 0.176 0.00 0.00 +0.082 A ATOM 15 S LIG 1 3.452 -0.961 1.777 0.00 0.00 -0.072 S ATOM 16 C LIG 1 3.713 0.706 1.432 0.00 0.00 +0.039 A ATOM 17 C LIG 1 4.106 0.836 0.100 0.00 0.00 +0.078 A ATOM 18 C LIG 1 4.368 2.125 -0.403 0.00 0.00 +0.029 A ATOM 19 C LIG 1 4.252 3.240 0.438 0.00 0.00 +0.006 A ATOM 20 C LIG 1 3.880 3.101 1.781 0.00 0.00 -0.044 A ATOM 21 C LIG 1 3.588 1.819 2.284 0.00 0.00 +0.021 A ATOM 22 N LIG 1 4.218 -0.352 -0.607 0.00 0.00 -0.244 NA BRANCH 20 23 ATOM 23 C LIG 1 3.767 4.306 2.706 0.00 0.00 +0.013 C ATOM 24 C LIG 1 5.035 5.162 2.712 0.00 0.00 +0.012 C ATOM 25 C LIG 1 2.545 5.153 2.361 0.00 0.00 +0.012 C ENDBRANCH 20 23 ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -0.473 -2.461 -0.326 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -1.503 -1.616 -0.654 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -2.035 -1.749 -1.512 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 0.120 -2.433 0.753 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 -1.997 -0.575 0.241 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -3.538 -0.606 0.144 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -4.204 0.066 1.148 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -3.680 0.779 1.643 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -4.126 -1.172 -0.780 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -5.629 0.341 1.018 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -5.742 1.723 0.341 0.00 0.00 +0.231 C ATOM 37 O LIG 1 -4.862 2.580 0.402 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 -6.927 1.984 -0.290 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -7.501 1.226 -0.634 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -6.957 2.849 -0.820 0.00 0.00 +0.145 HD ENDBRANCH 35 36 BRANCH 35 41 ATOM 41 C LIG 1 -6.340 0.385 2.379 0.00 0.00 +0.034 C BRANCH 41 42 ATOM 42 C LIG 1 -6.561 -0.968 3.089 0.00 0.00 -0.015 C ATOM 43 C LIG 1 -5.262 -1.624 3.554 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -7.383 -1.945 2.245 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 32 35 ENDBRANCH 30 31 BRANCH 30 45 ATOM 45 C LIG 1 -1.458 0.795 -0.200 0.00 0.00 +0.032 C BRANCH 45 46 ATOM 46 C LIG 1 -1.001 1.657 0.983 0.00 0.00 +0.003 C BRANCH 46 47 ATOM 47 C LIG 1 -0.773 3.123 0.600 0.00 0.00 +0.015 C BRANCH 47 48 ATOM 48 C LIG 1 0.311 3.312 -0.460 0.00 0.00 +0.077 C BRANCH 48 49 ATOM 49 N LIG 1 0.525 4.732 -0.715 0.00 0.00 -0.330 NA ATOM 50 H LIG 1 1.215 4.835 -1.456 0.00 0.00 +0.118 HD ATOM 51 H LIG 1 -0.338 5.145 -1.067 0.00 0.00 +0.118 HD ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 30 45 ENDBRANCH 27 30 ENDBRANCH 1 26 BRANCH 1 52 ATOM 52 C LIG 1 -0.866 -4.814 -1.208 0.00 0.00 +0.145 C BRANCH 52 53 ATOM 53 C LIG 1 -2.364 -4.651 -1.234 0.00 0.00 +0.392 C ATOM 54 F LIG 1 -2.818 -4.062 -0.111 0.00 0.00 -0.171 F ATOM 55 F LIG 1 -2.965 -5.859 -1.325 0.00 0.00 -0.171 F ATOM 56 F LIG 1 -2.756 -3.914 -2.294 0.00 0.00 -0.171 F ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 21