REMARK Name = BDB044144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.219 2.105 2.362 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.980 1.230 0.864 0.00 0.00 -0.308 N ATOM 3 H LIG 1 3.563 1.882 1.377 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.625 1.419 1.042 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.776 1.057 0.223 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.548 0.844 -0.441 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 2.930 -0.467 -0.988 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.959 -1.539 -1.430 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.281 -2.553 -2.369 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.249 -3.430 -1.659 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.691 -3.864 -0.258 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.190 -3.698 -0.040 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.621 -2.240 -0.225 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.405 2.036 -1.435 0.00 0.00 +0.156 C BRANCH 14 15 ATOM 15 O LIG 1 3.873 3.222 -0.759 0.00 0.00 -0.388 OA ATOM 16 H LIG 1 3.561 3.990 -1.286 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.236 1.860 -2.706 0.00 0.00 +0.199 C BRANCH 17 18 ATOM 18 S LIG 1 3.477 2.779 -4.035 0.00 0.00 -0.026 S ATOM 19 O LIG 1 3.288 4.142 -3.570 0.00 0.00 -0.174 OA ATOM 20 O LIG 1 2.332 2.003 -4.480 0.00 0.00 -0.174 OA BRANCH 18 22 ATOM 21 C LIG 1 5.820 3.782 -5.087 0.00 0.00 +0.031 C ATOM 22 C LIG 1 4.687 2.805 -5.374 0.00 0.00 +0.124 C ATOM 23 C LIG 1 5.216 1.413 -5.688 0.00 0.00 +0.031 C ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -0.207 2.376 2.238 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -0.660 1.984 1.417 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -0.912 3.271 2.999 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -0.407 3.876 3.939 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.401 3.423 2.603 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 -2.721 2.730 1.354 0.00 0.00 -0.269 N ATOM 30 H LIG 1 -2.775 1.718 1.332 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 -2.616 3.333 0.136 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -2.352 4.510 -0.038 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 -2.824 2.404 -0.817 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -2.688 2.742 -2.221 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -3.052 1.453 -2.976 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -3.676 3.839 -2.636 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -1.240 3.120 -2.554 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -3.341 2.997 3.744 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -3.249 1.543 4.150 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -3.953 0.552 3.456 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -3.837 -0.787 3.833 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.024 -1.143 4.908 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -2.328 -0.165 5.613 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -2.440 1.172 5.235 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 1.569 1.276 3.610 0.00 0.00 +0.032 C BRANCH 45 46 ATOM 46 C LIG 1 0.782 -0.032 3.755 0.00 0.00 +0.004 C BRANCH 46 47 ATOM 47 C LIG 1 1.444 -1.236 3.079 0.00 0.00 +0.019 C BRANCH 47 48 ATOM 48 C LIG 1 0.472 -2.403 2.932 0.00 0.00 +0.107 C BRANCH 48 49 ATOM 49 N LIG 1 -0.557 -2.127 1.956 0.00 0.00 -0.281 N ATOM 50 H LIG 1 -0.536 -1.286 1.396 0.00 0.00 +0.152 HD ATOM 51 C LIG 1 -1.571 -2.997 1.713 0.00 0.00 +0.401 C ATOM 52 O LIG 1 -1.735 -4.070 2.274 0.00 0.00 -0.226 OA BRANCH 51 53 ATOM 53 O LIG 1 -2.370 -2.486 0.746 0.00 0.00 -0.446 OA BRANCH 53 54 ATOM 54 C LIG 1 -3.447 -3.355 0.384 0.00 0.00 +0.269 C BRANCH 54 55 ATOM 55 C LIG 1 -4.264 -2.698 -0.701 0.00 0.00 -0.010 A ATOM 56 C LIG 1 -5.575 -2.269 -0.461 0.00 0.00 +0.007 A ATOM 57 C LIG 1 -6.326 -1.693 -1.486 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -5.778 -1.535 -2.760 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -4.469 -1.946 -3.006 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -3.714 -2.518 -1.981 0.00 0.00 +0.007 A ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 51 53 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 24