REMARK Name = BDB043486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.060 -0.642 -0.424 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 O LIG 1 -1.081 1.550 0.638 0.00 0.00 -0.274 OA ATOM 3 C LIG 1 -0.408 0.613 0.206 0.00 0.00 +0.234 C ATOM 4 N LIG 1 0.969 0.613 0.286 0.00 0.00 -0.308 N ATOM 5 H LIG 1 1.494 -0.115 -0.184 0.00 0.00 +0.149 HD BRANCH 4 6 ATOM 6 C LIG 1 1.722 1.768 0.784 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 1.579 3.024 -0.144 0.00 0.00 +0.213 C BRANCH 7 8 ATOM 8 C LIG 1 2.015 2.825 -1.612 0.00 0.00 +0.349 C ATOM 9 F LIG 1 1.465 1.675 -2.118 0.00 0.00 -0.192 F ATOM 10 F LIG 1 1.450 3.825 -2.366 0.00 0.00 -0.192 F BRANCH 8 11 ATOM 11 C LIG 1 3.541 2.838 -1.823 0.00 0.00 +0.285 C ATOM 12 N LIG 1 3.937 2.304 -3.037 0.00 0.00 -0.309 N ATOM 13 H LIG 1 3.222 1.897 -3.631 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.326 3.330 -1.012 0.00 0.00 -0.269 OA BRANCH 12 15 ATOM 15 C LIG 1 5.327 2.074 -3.375 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 5.731 0.588 -3.235 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 5.485 0.003 -1.898 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 6.413 0.538 -0.869 0.00 0.00 +0.112 C ATOM 19 C LIG 1 7.856 0.016 -0.977 0.00 0.00 +0.175 C ATOM 20 O LIG 1 7.898 -1.415 -0.967 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 7.092 -1.957 -2.020 0.00 0.00 +0.175 C ATOM 22 C LIG 1 5.636 -1.471 -1.918 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 23 ATOM 23 O LIG 1 2.185 4.174 0.485 0.00 0.00 -0.383 OA ATOM 24 H LIG 1 3.155 4.134 0.341 0.00 0.00 +0.210 HD ENDBRANCH 7 23 ENDBRANCH 6 7 BRANCH 6 25 ATOM 25 C LIG 1 3.188 1.382 1.077 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 C LIG 1 3.486 0.376 2.213 0.00 0.00 -0.009 C ATOM 27 C LIG 1 3.086 0.895 3.606 0.00 0.00 +0.003 C ATOM 28 C LIG 1 2.992 -0.213 4.661 0.00 0.00 +0.000 C ATOM 29 C LIG 1 3.896 -1.397 4.336 0.00 0.00 +0.000 C ATOM 30 C LIG 1 3.538 -2.030 2.988 0.00 0.00 +0.000 C ATOM 31 C LIG 1 2.943 -1.036 1.984 0.00 0.00 +0.003 C ENDBRANCH 25 26 ENDBRANCH 6 25 ENDBRANCH 4 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 N LIG 1 -2.506 -0.404 -0.474 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.828 0.566 -0.514 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -3.462 -1.337 -0.146 0.00 0.00 +0.233 C ATOM 35 O LIG 1 -3.177 -2.479 0.216 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.901 -0.884 -0.441 0.00 0.00 +0.167 C BRANCH 36 37 ATOM 37 N LIG 1 -5.005 0.592 -0.176 0.00 0.00 -0.168 NA ATOM 38 H LIG 1 -5.472 1.088 -0.941 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 S LIG 1 -5.821 1.006 1.232 0.00 0.00 +0.098 S ATOM 40 O LIG 1 -5.733 2.436 1.377 0.00 0.00 -0.141 OA ATOM 41 O LIG 1 -7.093 0.327 1.207 0.00 0.00 -0.141 OA BRANCH 39 42 ATOM 42 N LIG 1 -4.838 0.278 2.379 0.00 0.00 -0.162 NA ATOM 43 C LIG 1 -5.537 0.005 3.676 0.00 0.00 +0.138 C ATOM 44 C LIG 1 -4.517 -0.363 4.757 0.00 0.00 +0.177 C ATOM 45 O LIG 1 -3.590 0.692 5.047 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 -3.415 1.611 3.956 0.00 0.00 +0.177 C ATOM 47 C LIG 1 -3.495 0.923 2.591 0.00 0.00 +0.138 C ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 -5.172 -1.198 -1.925 0.00 0.00 +0.065 C BRANCH 48 49 ATOM 49 C LIG 1 -6.525 -0.778 -2.450 0.00 0.00 -0.045 A ATOM 50 C LIG 1 -7.708 -1.106 -1.776 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -8.947 -0.724 -2.292 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -9.021 -0.031 -3.498 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -7.854 0.280 -4.189 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -6.613 -0.093 -3.671 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 36 48 ENDBRANCH 34 36 ENDBRANCH 1 32 BRANCH 1 55 ATOM 55 C LIG 1 -0.509 -0.902 -1.839 0.00 0.00 +0.086 C BRANCH 55 56 ATOM 56 C LIG 1 -0.968 -2.153 -2.517 0.00 0.00 +0.038 A ATOM 57 N LIG 1 -1.579 -3.223 -1.907 0.00 0.00 -0.348 N ATOM 58 H LIG 1 -1.887 -3.281 -0.941 0.00 0.00 +0.166 HD ATOM 59 C LIG 1 -1.870 -4.147 -2.871 0.00 0.00 +0.196 A ATOM 60 N LIG 1 -1.461 -3.753 -4.053 0.00 0.00 -0.244 NA ATOM 61 C LIG 1 -0.905 -2.517 -3.849 0.00 0.00 +0.133 A ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 20