REMARK Name = BDB045705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.558 -0.115 -0.689 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.032 0.374 -1.869 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.296 -0.528 -2.990 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.482 0.410 -4.194 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.446 1.568 -3.884 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.317 1.720 -2.368 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.716 -1.330 -0.518 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.565 -1.397 -2.808 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.618 -2.118 -1.640 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.825 -2.064 -1.004 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 2.410 -1.525 -3.694 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.735 -2.958 -1.286 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.779 -2.182 -0.524 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.720 -2.076 0.872 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.671 -1.324 1.567 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.702 -0.672 0.878 0.00 0.00 -0.010 A ATOM 17 C LIG 1 5.761 -0.772 -0.516 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.805 -1.517 -1.211 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.685 0.124 1.609 0.00 0.00 +0.042 A ATOM 20 C LIG 1 6.532 1.315 2.303 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.284 2.108 2.450 0.00 0.00 +0.067 C ATOM 22 N LIG 1 7.685 1.793 2.908 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 8.683 0.974 2.663 0.00 0.00 +0.156 A ATOM 24 S LIG 1 8.319 -0.400 1.709 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -1.784 1.215 -4.234 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.826 1.167 -5.206 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -0.861 0.877 0.468 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 -3.320 1.074 0.551 0.00 0.00 +0.238 C ATOM 29 N LIG 1 -2.162 0.460 0.995 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -2.240 -0.533 1.198 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -3.314 2.128 -0.087 0.00 0.00 -0.273 OA BRANCH 28 32 ATOM 32 C LIG 1 -4.629 0.322 0.899 0.00 0.00 +0.189 C BRANCH 32 33 ATOM 33 C LIG 1 -4.765 -0.979 0.125 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -4.433 -1.068 -1.238 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -4.562 -2.278 -1.922 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.035 -3.409 -1.260 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.390 -3.329 0.085 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.262 -2.121 0.773 0.00 0.00 +0.006 A ENDBRANCH 32 33 BRANCH 32 41 ATOM 39 C LIG 1 -7.904 2.238 0.992 0.00 0.00 +0.109 C ATOM 40 C LIG 1 -6.864 1.238 1.420 0.00 0.00 +0.211 C ATOM 41 N LIG 1 -5.757 1.196 0.617 0.00 0.00 -0.301 N ATOM 42 H LIG 1 -5.620 1.882 -0.115 0.00 0.00 +0.150 HD ATOM 43 O LIG 1 -7.012 0.532 2.412 0.00 0.00 -0.276 OA ENDBRANCH 32 41 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 44 ATOM 44 C LIG 1 0.249 0.886 1.565 0.00 0.00 -0.011 C ATOM 45 C LIG 1 1.596 1.309 0.948 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -0.121 1.924 2.647 0.00 0.00 +0.013 C ATOM 47 C LIG 1 0.430 -0.478 2.255 0.00 0.00 +0.013 C ENDBRANCH 27 44 ENDBRANCH 1 27 TORSDOF 11