REMARK Name = BDB008682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.087 -1.788 -0.235 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.774 -1.860 0.214 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.485 -2.538 1.386 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.847 -2.505 1.667 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.407 -1.808 0.698 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -1.400 -3.148 2.151 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.641 -3.023 1.666 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.443 -1.354 -0.191 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -3.015 -2.389 0.528 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.838 -1.508 0.634 0.00 0.00 +0.018 A ATOM 11 C LIG 1 3.631 -1.957 -0.431 0.00 0.00 +0.013 A ATOM 12 C LIG 1 4.996 -1.661 -0.470 0.00 0.00 +0.027 A ATOM 13 C LIG 1 5.570 -0.921 0.567 0.00 0.00 +0.088 A ATOM 14 C LIG 1 4.801 -0.500 1.654 0.00 0.00 +0.027 A ATOM 15 C LIG 1 3.437 -0.796 1.683 0.00 0.00 +0.013 A BRANCH 13 16 ATOM 16 S LIG 1 7.309 -0.552 0.539 0.00 0.00 -0.006 S ATOM 17 O LIG 1 7.900 -1.304 -0.553 0.00 0.00 -0.170 OA ATOM 18 O LIG 1 7.802 -0.688 1.895 0.00 0.00 -0.170 OA ATOM 19 C LIG 1 7.355 1.165 0.097 0.00 0.00 +0.200 C ENDBRANCH 13 16 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -2.434 -1.155 -1.430 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -2.040 -1.714 -2.184 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -4.092 -0.824 -3.176 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -3.870 -0.906 -1.659 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -4.287 0.430 -1.034 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -5.795 0.813 -1.113 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.614 1.502 0.254 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -4.463 0.509 0.512 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 -3.733 -3.666 2.481 0.00 0.00 +0.375 C ATOM 29 O LIG 1 -3.606 -4.283 3.526 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 -4.967 -3.509 1.945 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 -5.553 -3.970 2.579 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 0.676 -0.437 -1.298 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.820 0.993 -0.833 0.00 0.00 -0.028 A ATOM 34 C LIG 1 2.059 1.645 -0.906 0.00 0.00 +0.006 A ATOM 35 C LIG 1 2.195 2.966 -0.471 0.00 0.00 +0.013 A ATOM 36 C LIG 1 1.092 3.668 0.035 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.146 3.016 0.110 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.282 1.696 -0.325 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 1.244 5.086 0.527 0.00 0.00 +0.417 C ATOM 40 F LIG 1 0.109 5.826 0.391 0.00 0.00 -0.166 F ATOM 41 F LIG 1 1.575 5.144 1.846 0.00 0.00 -0.166 F ATOM 42 F LIG 1 2.218 5.776 -0.133 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 10