REMARK Name = BDB044171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.266 -1.957 1.778 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.793 -1.200 2.275 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.494 -2.485 0.761 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.952 -2.955 -0.280 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.024 -2.326 0.999 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -1.486 -1.189 0.209 0.00 0.00 -0.303 N ATOM 7 H LIG 1 -1.655 -1.358 -0.776 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -1.296 0.103 0.640 0.00 0.00 +0.219 C ATOM 9 O LIG 1 -0.706 0.364 1.684 0.00 0.00 -0.275 OA BRANCH 8 10 ATOM 10 C LIG 1 -1.848 1.147 -0.322 0.00 0.00 +0.100 C BRANCH 10 11 ATOM 11 C LIG 1 -3.356 0.968 -0.549 0.00 0.00 +0.179 C BRANCH 11 12 ATOM 12 S LIG 1 -4.352 0.962 0.941 0.00 0.00 -0.025 S ATOM 13 O LIG 1 -4.077 2.174 1.687 0.00 0.00 -0.174 OA ATOM 14 O LIG 1 -4.170 -0.333 1.572 0.00 0.00 -0.174 OA BRANCH 12 15 ATOM 15 C LIG 1 -6.090 1.050 0.367 0.00 0.00 +0.079 C ATOM 16 C LIG 1 -6.364 2.404 -0.305 0.00 0.00 +0.035 C ATOM 17 C LIG 1 -7.003 0.910 1.597 0.00 0.00 +0.035 C ATOM 18 C LIG 1 -6.386 -0.091 -0.616 0.00 0.00 +0.035 C ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 10 11 BRANCH 10 19 ATOM 19 C LIG 1 -1.423 2.563 0.112 0.00 0.00 +0.049 C BRANCH 19 20 ATOM 20 C LIG 1 -1.944 3.658 -0.791 0.00 0.00 -0.047 A ATOM 21 C LIG 1 -1.568 3.727 -2.139 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -2.066 4.736 -2.964 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.948 5.686 -2.452 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.329 5.629 -1.114 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.828 4.623 -0.287 0.00 0.00 +0.003 A ENDBRANCH 19 20 ENDBRANCH 10 19 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 -1.779 -3.627 0.666 0.00 0.00 +0.086 C BRANCH 26 27 ATOM 27 C LIG 1 -2.048 -3.841 -0.791 0.00 0.00 +0.038 A ATOM 28 N LIG 1 -1.058 -4.064 -1.719 0.00 0.00 -0.348 N ATOM 29 H LIG 1 -0.056 -4.044 -1.537 0.00 0.00 +0.166 HD ATOM 30 C LIG 1 -1.655 -4.161 -2.942 0.00 0.00 +0.196 A ATOM 31 N LIG 1 -2.957 -4.014 -2.856 0.00 0.00 -0.244 NA ATOM 32 C LIG 1 -3.217 -3.848 -1.521 0.00 0.00 +0.133 A ENDBRANCH 26 27 ENDBRANCH 5 26 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 2.727 -1.829 1.760 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 3.184 -0.510 1.059 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 O LIG 1 2.602 0.612 1.745 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 2.714 0.483 2.706 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.780 -0.385 -0.416 0.00 0.00 +0.046 C BRANCH 37 38 ATOM 38 C LIG 1 3.663 0.587 -1.229 0.00 0.00 +0.080 C BRANCH 38 41 ATOM 39 N LIG 1 2.771 2.592 -0.080 0.00 0.00 -0.315 N ATOM 40 H LIG 1 2.191 1.937 0.445 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.866 2.000 -0.665 0.00 0.00 +0.216 C ATOM 42 O LIG 1 4.936 2.585 -0.830 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 2.878 3.910 0.519 0.00 0.00 +0.104 C BRANCH 43 44 ATOM 44 C LIG 1 2.953 5.044 -0.504 0.00 0.00 +0.018 C BRANCH 44 46 ATOM 45 C LIG 1 1.768 6.326 -2.321 0.00 0.00 +0.004 C ATOM 46 C LIG 1 1.667 5.187 -1.318 0.00 0.00 -0.002 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 38 41 BRANCH 38 47 ATOM 47 C LIG 1 3.248 0.701 -2.725 0.00 0.00 -0.005 C ATOM 48 C LIG 1 1.760 0.995 -2.941 0.00 0.00 +0.008 C ATOM 49 C LIG 1 3.636 -0.558 -3.511 0.00 0.00 +0.008 C ENDBRANCH 38 47 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 50 ATOM 50 C LIG 1 3.523 -3.054 1.254 0.00 0.00 +0.028 C BRANCH 50 51 ATOM 51 C LIG 1 3.508 -4.342 2.108 0.00 0.00 -0.009 C ATOM 52 C LIG 1 2.158 -5.073 2.128 0.00 0.00 +0.003 C ATOM 53 C LIG 1 2.259 -6.402 2.873 0.00 0.00 +0.000 C ATOM 54 C LIG 1 2.806 -6.216 4.287 0.00 0.00 +0.000 C ATOM 55 C LIG 1 4.129 -5.454 4.290 0.00 0.00 +0.000 C ATOM 56 C LIG 1 4.014 -4.125 3.544 0.00 0.00 +0.003 C ENDBRANCH 50 51 ENDBRANCH 33 50 ENDBRANCH 1 33 TORSDOF 22