REMARK Name = BDB062803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.529 -1.579 0.038 0.00 0.00 -0.194 N ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 -6.735 -1.781 0.589 0.00 0.00 +0.060 A ATOM 3 C LIG 1 -6.077 -2.974 0.187 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -4.665 -2.967 -0.003 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -4.044 -4.185 -0.377 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -4.768 -5.364 -0.567 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -6.139 -5.363 -0.388 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -3.959 -1.744 0.195 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -4.635 -0.589 0.601 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -6.782 -4.184 -0.014 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -6.009 -0.605 0.795 0.00 0.00 +0.027 A BRANCH 2 12 ATOM 12 N LIG 1 -8.178 -1.763 0.750 0.00 0.00 -0.194 N BRANCH 12 13 ATOM 13 S LIG 1 -9.073 -1.334 -0.652 0.00 0.00 +0.075 S ATOM 14 O LIG 1 -8.474 -1.975 -1.804 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -10.478 -1.539 -0.366 0.00 0.00 -0.150 OA BRANCH 13 19 ATOM 16 C LIG 1 -8.463 3.172 -1.153 0.00 0.00 +0.120 A ATOM 17 C LIG 1 -9.496 2.691 -0.347 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -9.684 1.313 -0.190 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -8.820 0.418 -0.828 0.00 0.00 +0.109 A ATOM 20 C LIG 1 -7.803 0.890 -1.661 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -7.622 2.266 -1.809 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 -9.063 5.452 -0.839 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -8.169 4.488 -1.383 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 13 19 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C LIG 1 -8.667 -1.239 2.056 0.00 0.00 +0.227 C BRANCH 24 25 ATOM 25 C LIG 1 -10.048 -1.706 2.469 0.00 0.00 +0.230 C ATOM 26 O LIG 1 -10.835 -0.983 3.074 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -10.344 -3.016 2.214 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -11.314 -3.263 2.373 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -9.922 -3.436 1.395 0.00 0.00 +0.145 HD ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 2 12 ENDBRANCH 1 8 BRANCH 1 30 ATOM 30 S LIG 1 -1.602 -2.173 1.353 0.00 0.00 +0.075 S ATOM 31 O LIG 1 -1.165 -3.521 1.054 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -2.299 -1.867 2.586 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 -0.167 -1.120 1.319 0.00 0.00 +0.109 A ATOM 34 C LIG 1 -0.194 0.093 2.010 0.00 0.00 +0.030 A ATOM 35 C LIG 1 0.941 0.907 2.018 0.00 0.00 +0.025 A ATOM 36 C LIG 1 2.109 0.519 1.344 0.00 0.00 +0.033 A ATOM 37 C LIG 1 2.124 -0.705 0.669 0.00 0.00 +0.025 A ATOM 38 C LIG 1 0.995 -1.533 0.665 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 3.207 1.401 1.408 0.00 0.00 -0.285 N ATOM 40 H LIG 1 3.071 2.240 1.957 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 4.441 1.262 0.791 0.00 0.00 +0.217 C ATOM 42 O LIG 1 4.790 0.343 0.062 0.00 0.00 -0.275 OA BRANCH 41 43 ATOM 43 C LIG 1 5.357 2.430 1.128 0.00 0.00 +0.097 C BRANCH 43 44 ATOM 44 C LIG 1 6.709 2.382 0.417 0.00 0.00 +0.024 C BRANCH 44 45 ATOM 45 C LIG 1 7.644 1.309 0.997 0.00 0.00 +0.085 C BRANCH 45 46 ATOM 46 N LIG 1 8.986 1.393 0.409 0.00 0.00 -0.300 NA ATOM 47 C LIG 1 9.965 0.599 1.166 0.00 0.00 +0.100 C ATOM 48 C LIG 1 11.365 0.741 0.532 0.00 0.00 +0.100 C ATOM 49 N LIG 1 11.458 0.237 -0.850 0.00 0.00 -0.297 NA ATOM 50 C LIG 1 10.138 0.065 -1.472 0.00 0.00 +0.100 C ATOM 51 C LIG 1 9.014 1.039 -1.025 0.00 0.00 +0.100 C BRANCH 49 52 ATOM 52 C LIG 1 12.472 0.946 -1.646 0.00 0.00 +0.051 C ATOM 53 C LIG 1 12.982 0.048 -2.783 0.00 0.00 +0.024 C ATOM 54 C LIG 1 12.025 2.303 -2.204 0.00 0.00 +0.024 C ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 1 55 ATOM 55 C LIG 1 -1.982 -1.820 -1.330 0.00 0.00 +0.227 C BRANCH 55 56 ATOM 56 C LIG 1 -1.155 -0.648 -1.827 0.00 0.00 +0.230 C ATOM 57 O LIG 1 -0.250 -0.769 -2.647 0.00 0.00 -0.274 OA ATOM 58 N LIG 1 -1.510 0.585 -1.360 0.00 0.00 -0.328 N ATOM 59 H LIG 1 -2.066 0.657 -0.519 0.00 0.00 +0.145 HD ATOM 60 H LIG 1 -0.893 1.352 -1.600 0.00 0.00 +0.145 HD ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 17