REMARK Name = BDB044854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.607 0.722 0.036 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.722 0.447 0.294 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.421 0.723 -0.390 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.464 0.671 0.920 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.935 1.250 -1.385 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 2.403 1.379 -1.458 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.770 1.968 -0.718 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.240 0.333 -1.804 0.00 0.00 +0.233 C ATOM 9 O LIG 1 2.863 -0.701 -2.353 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 4.724 0.545 -1.446 0.00 0.00 +0.167 C BRANCH 10 11 ATOM 11 N LIG 1 5.479 -0.700 -1.787 0.00 0.00 -0.168 NA ATOM 12 H LIG 1 4.967 -1.196 -2.529 0.00 0.00 +0.150 HD BRANCH 11 13 ATOM 13 S LIG 1 5.714 -1.778 -0.534 0.00 0.00 +0.098 S ATOM 14 O LIG 1 4.507 -1.849 0.250 0.00 0.00 -0.141 OA ATOM 15 O LIG 1 6.350 -2.953 -1.079 0.00 0.00 -0.141 OA BRANCH 13 16 ATOM 16 N LIG 1 6.866 -0.915 0.356 0.00 0.00 -0.162 NA ATOM 17 C LIG 1 8.179 -0.732 -0.341 0.00 0.00 +0.138 C ATOM 18 C LIG 1 9.091 0.150 0.519 0.00 0.00 +0.177 C ATOM 19 O LIG 1 9.306 -0.423 1.818 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 8.058 -0.597 2.505 0.00 0.00 +0.177 C ATOM 21 C LIG 1 7.104 -1.501 1.716 0.00 0.00 +0.138 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 5.357 1.753 -2.156 0.00 0.00 +0.065 C BRANCH 22 23 ATOM 23 C LIG 1 5.425 1.671 -3.666 0.00 0.00 -0.045 A ATOM 24 C LIG 1 6.523 1.069 -4.298 0.00 0.00 +0.004 A ATOM 25 C LIG 1 6.583 0.985 -5.690 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.546 1.500 -6.465 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.450 2.102 -5.849 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.390 2.187 -4.456 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 29 ATOM 29 C LIG 1 0.243 0.474 -2.522 0.00 0.00 +0.058 C BRANCH 29 31 ATOM 30 C LIG 1 0.606 2.254 -4.311 0.00 0.00 +0.004 C ATOM 31 C LIG 1 0.437 0.982 -3.930 0.00 0.00 -0.032 C ENDBRANCH 29 31 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 2 32 ATOM 32 C LIG 1 -1.199 0.149 1.640 0.00 0.00 +0.108 C BRANCH 32 33 ATOM 33 C LIG 1 -1.369 1.403 2.536 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 -2.197 2.619 2.046 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -2.395 3.624 3.212 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -1.371 4.755 3.185 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -1.484 5.583 1.904 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -2.002 4.778 0.714 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -1.596 3.312 0.807 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -2.361 -0.881 1.635 0.00 0.00 +0.213 C BRANCH 40 41 ATOM 41 C LIG 1 -3.684 -0.351 1.060 0.00 0.00 +0.349 C ATOM 42 F LIG 1 -3.417 0.477 0.002 0.00 0.00 -0.192 F ATOM 43 F LIG 1 -4.312 0.423 1.995 0.00 0.00 -0.192 F BRANCH 41 44 ATOM 44 C LIG 1 -4.592 -1.522 0.639 0.00 0.00 +0.285 C ATOM 45 N LIG 1 -5.208 -2.186 1.685 0.00 0.00 -0.309 N ATOM 46 H LIG 1 -5.055 -1.841 2.629 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -4.748 -1.860 -0.535 0.00 0.00 -0.269 OA BRANCH 45 48 ATOM 48 C LIG 1 -6.182 -3.240 1.464 0.00 0.00 +0.119 C BRANCH 48 49 ATOM 49 C LIG 1 -7.598 -2.666 1.238 0.00 0.00 +0.103 C BRANCH 49 50 ATOM 50 N LIG 1 -8.685 -3.620 0.998 0.00 0.00 -0.297 NA ATOM 51 C LIG 1 -9.060 -4.413 2.180 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -9.910 -5.631 1.782 0.00 0.00 +0.175 C ATOM 53 O LIG 1 -9.190 -6.557 0.955 0.00 0.00 -0.377 OA ATOM 54 C LIG 1 -8.192 -5.930 0.135 0.00 0.00 +0.175 C ATOM 55 C LIG 1 -8.507 -4.462 -0.200 0.00 0.00 +0.112 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 41 44 ENDBRANCH 40 41 BRANCH 40 56 ATOM 56 O LIG 1 -2.558 -1.406 2.968 0.00 0.00 -0.383 OA ATOM 57 H LIG 1 -1.696 -1.729 3.296 0.00 0.00 +0.210 HD ENDBRANCH 40 56 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 20