REMARK Name = BDB044409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.580 -0.209 -0.409 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.829 -0.308 0.208 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.849 0.172 -0.588 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.636 0.449 -1.540 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.012 -0.737 1.346 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.275 0.163 -0.211 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.537 0.949 1.108 0.00 0.00 +0.136 C BRANCH 7 8 ATOM 8 O LIG 1 -2.954 2.258 0.989 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -1.992 2.109 0.932 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -5.011 1.162 1.474 0.00 0.00 +0.056 C BRANCH 10 11 ATOM 11 C LIG 1 -5.809 1.873 0.387 0.00 0.00 +0.169 C BRANCH 11 12 ATOM 12 S LIG 1 -7.457 2.326 0.907 0.00 0.00 -0.029 S ATOM 13 O LIG 1 -8.084 2.990 -0.222 0.00 0.00 -0.174 OA ATOM 14 O LIG 1 -8.067 1.137 1.476 0.00 0.00 -0.174 OA BRANCH 12 15 ATOM 15 C LIG 1 -7.264 3.538 2.233 0.00 0.00 +0.124 C ATOM 16 C LIG 1 -8.640 4.008 2.701 0.00 0.00 +0.031 C ATOM 17 C LIG 1 -6.413 4.727 1.802 0.00 0.00 +0.031 C ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -3.850 -1.265 -0.179 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 -3.758 -2.027 -1.520 0.00 0.00 -0.009 C ATOM 20 C LIG 1 -4.605 -1.372 -2.625 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -4.579 -2.181 -3.921 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.003 -3.626 -3.695 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.163 -4.288 -2.610 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -4.197 -3.488 -1.310 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 25 C LIG 1 2.866 0.074 0.495 0.00 0.00 +0.234 C ATOM 26 N LIG 1 1.553 -0.293 0.677 0.00 0.00 -0.302 N ATOM 27 H LIG 1 1.273 -0.864 1.472 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 3.253 0.626 -0.532 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 3.797 -0.281 1.671 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 5.136 -0.526 1.157 0.00 0.00 -0.269 N ATOM 31 H LIG 1 5.685 0.269 0.852 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 5.383 -1.656 0.434 0.00 0.00 +0.401 C ATOM 33 O LIG 1 4.602 -2.594 0.338 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 6.573 -1.533 -0.190 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 7.018 -2.537 -1.137 0.00 0.00 +0.107 C ATOM 36 C LIG 1 7.147 -3.917 -0.484 0.00 0.00 +0.055 C ATOM 37 C LIG 1 6.098 -2.566 -2.362 0.00 0.00 +0.055 C ATOM 38 C LIG 1 8.413 -2.069 -1.580 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 3.743 0.782 2.779 0.00 0.00 +0.067 C BRANCH 39 43 ATOM 40 C LIG 1 5.751 4.495 1.807 0.00 0.00 +0.120 A ATOM 41 C LIG 1 6.413 3.493 2.518 0.00 0.00 +0.046 A ATOM 42 C LIG 1 5.763 2.300 2.840 0.00 0.00 +0.007 A ATOM 43 C LIG 1 4.434 2.087 2.451 0.00 0.00 -0.045 A ATOM 44 C LIG 1 3.773 3.094 1.739 0.00 0.00 +0.007 A ATOM 45 C LIG 1 4.428 4.290 1.418 0.00 0.00 +0.046 A BRANCH 40 47 ATOM 46 C LIG 1 5.859 6.681 0.880 0.00 0.00 +0.277 C ATOM 47 O LIG 1 6.505 5.608 1.554 0.00 0.00 -0.495 OA ENDBRANCH 40 47 ENDBRANCH 39 43 ENDBRANCH 29 39 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 1 48 ATOM 48 C LIG 1 0.815 -1.240 -1.529 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 0.881 -2.661 -1.071 0.00 0.00 +0.038 A ATOM 50 N LIG 1 2.013 -3.243 -0.550 0.00 0.00 -0.348 N ATOM 51 H LIG 1 2.921 -2.814 -0.395 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 1.714 -4.546 -0.265 0.00 0.00 +0.196 A ATOM 53 N LIG 1 0.480 -4.843 -0.598 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 -0.046 -3.683 -1.099 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 20