REMARK Name = BDB043429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.400 -1.178 1.058 0.00 0.00 +0.209 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.264 -1.379 2.543 0.00 0.00 +0.080 A ATOM 3 N LIG 1 -0.742 -2.239 2.981 0.00 0.00 -0.228 NA ATOM 4 C LIG 1 -0.762 -2.302 4.288 0.00 0.00 +0.156 A ATOM 5 S LIG 1 0.398 -1.328 5.087 0.00 0.00 -0.061 S ATOM 6 C LIG 1 0.993 -0.802 3.569 0.00 0.00 +0.074 A BRANCH 4 7 ATOM 7 N LIG 1 -1.641 -3.058 4.962 0.00 0.00 -0.338 N ATOM 8 H LIG 1 -1.863 -2.801 5.916 0.00 0.00 +0.144 HD ATOM 9 H LIG 1 -2.439 -3.375 4.420 0.00 0.00 +0.144 HD ENDBRANCH 4 7 ENDBRANCH 1 2 BRANCH 1 12 ATOM 10 N LIG 1 -1.995 -1.074 0.453 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -2.054 -1.931 1.002 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 -0.817 -0.364 0.560 0.00 0.00 +0.240 C ATOM 13 O LIG 1 -0.752 0.848 0.329 0.00 0.00 -0.273 OA BRANCH 10 14 ATOM 14 C LIG 1 -3.271 -0.431 0.140 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 -4.137 -1.385 -0.713 0.00 0.00 +0.028 C BRANCH 15 16 ATOM 16 C LIG 1 -3.489 -1.851 -2.041 0.00 0.00 -0.009 C ATOM 17 C LIG 1 -3.090 -0.704 -2.982 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -4.294 0.008 -3.592 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -5.212 -0.973 -4.317 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -5.627 -2.139 -3.424 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.420 -2.828 -2.787 0.00 0.00 +0.003 C ENDBRANCH 15 16 ENDBRANCH 14 15 BRANCH 14 22 ATOM 22 C LIG 1 -4.032 -0.008 1.433 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 O LIG 1 -4.339 -1.183 2.200 0.00 0.00 -0.387 OA ATOM 24 H LIG 1 -5.092 -0.963 2.774 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 -3.265 1.019 2.305 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 O LIG 1 -2.896 2.160 1.533 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 -2.094 1.912 1.022 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -4.117 1.500 3.495 0.00 0.00 +0.037 C BRANCH 28 30 ATOM 29 C LIG 1 -2.146 2.071 5.015 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -3.440 2.576 4.373 0.00 0.00 -0.015 C ATOM 31 C LIG 1 -4.411 3.038 5.463 0.00 0.00 +0.007 C ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 22 25 ENDBRANCH 14 22 ENDBRANCH 10 14 ENDBRANCH 1 12 BRANCH 1 32 ATOM 32 N LIG 1 1.601 -0.412 0.739 0.00 0.00 -0.298 N ATOM 33 H LIG 1 1.575 0.558 1.027 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 2.320 -0.715 -0.396 0.00 0.00 +0.233 C ATOM 35 O LIG 1 2.106 -1.715 -1.079 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 3.434 0.281 -0.745 0.00 0.00 +0.167 C BRANCH 36 37 ATOM 37 N LIG 1 4.455 -0.424 -1.577 0.00 0.00 -0.168 NA ATOM 38 H LIG 1 3.974 -1.119 -2.167 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 S LIG 1 5.651 -1.215 -0.719 0.00 0.00 +0.098 S ATOM 40 O LIG 1 5.061 -1.804 0.458 0.00 0.00 -0.141 OA ATOM 41 O LIG 1 6.443 -1.974 -1.653 0.00 0.00 -0.141 OA BRANCH 39 42 ATOM 42 N LIG 1 6.554 0.128 -0.234 0.00 0.00 -0.162 NA ATOM 43 C LIG 1 7.511 -0.183 0.878 0.00 0.00 +0.138 C ATOM 44 C LIG 1 8.574 0.913 0.988 0.00 0.00 +0.177 C ATOM 45 O LIG 1 9.391 1.030 -0.187 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 8.723 0.607 -1.383 0.00 0.00 +0.177 C ATOM 47 C LIG 1 7.218 0.883 -1.350 0.00 0.00 +0.138 C ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 2.897 1.524 -1.470 0.00 0.00 +0.065 C BRANCH 48 49 ATOM 49 C LIG 1 2.238 1.288 -2.810 0.00 0.00 -0.045 A ATOM 50 C LIG 1 0.842 1.279 -2.928 0.00 0.00 +0.004 A ATOM 51 C LIG 1 0.238 1.087 -4.174 0.00 0.00 +0.000 A ATOM 52 C LIG 1 1.020 0.891 -5.309 0.00 0.00 +0.000 A ATOM 53 C LIG 1 2.409 0.895 -5.204 0.00 0.00 +0.000 A ATOM 54 C LIG 1 3.014 1.095 -3.962 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 36 48 ENDBRANCH 34 36 ENDBRANCH 1 32 TORSDOF 19