REMARK Name = BDB017795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.986 1.749 -0.107 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.454 1.182 -0.762 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.324 2.364 0.932 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.851 3.185 1.682 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.372 2.066 -0.469 0.00 0.00 +0.093 C BRANCH 5 6 ATOM 6 C LIG 1 -2.460 3.423 -1.220 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -3.913 3.935 -1.295 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -4.030 5.109 -2.260 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -3.654 4.715 -3.688 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.745 3.488 -3.765 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.763 3.426 -2.600 0.00 0.00 +0.005 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 12 C LIG 1 -2.998 0.878 -1.232 0.00 0.00 +0.127 C BRANCH 12 14 ATOM 13 C LIG 1 -3.013 -1.584 -1.180 0.00 0.00 +0.241 C ATOM 14 N LIG 1 -2.731 -0.388 -0.570 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -2.580 -0.391 0.431 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -3.437 -1.699 -2.322 0.00 0.00 -0.271 OA BRANCH 13 18 ATOM 17 C LIG 1 -1.561 -2.944 0.231 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -2.781 -2.766 -0.308 0.00 0.00 +0.021 C BRANCH 18 19 ATOM 19 C LIG 1 -3.914 -3.746 -0.204 0.00 0.00 +0.124 C BRANCH 19 20 ATOM 20 N LIG 1 -4.884 -3.337 0.824 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 -5.981 -4.336 0.921 0.00 0.00 +0.086 C ATOM 22 C LIG 1 -5.901 -4.171 2.450 0.00 0.00 +0.031 C ATOM 23 C LIG 1 -4.442 -3.753 2.183 0.00 0.00 +0.086 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 12 14 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 3 24 ATOM 24 C LIG 1 1.107 1.856 1.157 0.00 0.00 +0.165 C BRANCH 24 25 ATOM 25 N LIG 1 1.872 2.943 1.775 0.00 0.00 -0.304 N ATOM 26 H LIG 1 1.443 3.354 2.598 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 2.579 3.822 0.978 0.00 0.00 +0.213 C ATOM 28 O LIG 1 2.768 3.641 -0.219 0.00 0.00 -0.276 OA BRANCH 27 29 ATOM 29 C LIG 1 3.102 5.019 1.747 0.00 0.00 +0.092 C ATOM 30 C LIG 1 3.911 5.960 0.872 0.00 0.00 +0.013 C ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 C LIG 1 1.032 0.622 2.062 0.00 0.00 +0.094 C BRANCH 31 32 ATOM 32 C LIG 1 2.020 -0.415 1.631 0.00 0.00 +0.082 A ATOM 33 S LIG 1 3.566 -0.515 2.363 0.00 0.00 -0.072 S ATOM 34 C LIG 1 3.962 -1.843 1.341 0.00 0.00 +0.039 A ATOM 35 C LIG 1 2.876 -2.115 0.508 0.00 0.00 +0.078 A ATOM 36 C LIG 1 2.982 -3.169 -0.418 0.00 0.00 +0.029 A ATOM 37 C LIG 1 4.162 -3.920 -0.488 0.00 0.00 +0.006 A ATOM 38 C LIG 1 5.248 -3.644 0.351 0.00 0.00 -0.044 A ATOM 39 C LIG 1 5.152 -2.591 1.280 0.00 0.00 +0.021 A ATOM 40 N LIG 1 1.772 -1.296 0.686 0.00 0.00 -0.244 NA BRANCH 38 41 ATOM 41 C LIG 1 6.513 -4.482 0.242 0.00 0.00 +0.013 C ATOM 42 C LIG 1 6.806 -5.231 1.545 0.00 0.00 +0.012 C ATOM 43 C LIG 1 7.714 -3.635 -0.183 0.00 0.00 +0.012 C ENDBRANCH 38 41 ENDBRANCH 31 32 ENDBRANCH 24 31 ENDBRANCH 3 24 TORSDOF 13