REMARK Name = BDB061721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.792 -0.470 1.881 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -1.389 -0.672 3.203 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.118 -1.177 3.508 0.00 0.00 +0.015 A ATOM 4 C LIG 1 0.785 -1.498 2.490 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.398 -1.309 1.161 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -0.876 -0.798 0.867 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.101 -2.079 2.880 0.00 0.00 +0.244 C ATOM 8 N LIG 1 3.109 -2.058 1.939 0.00 0.00 -0.310 N ATOM 9 H LIG 1 3.052 -1.429 1.149 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 2.259 -2.536 4.008 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 4.444 -2.501 2.297 0.00 0.00 +0.120 C BRANCH 11 12 ATOM 12 C LIG 1 5.331 -2.735 1.063 0.00 0.00 +0.103 C BRANCH 12 13 ATOM 13 N LIG 1 5.405 -1.593 0.120 0.00 0.00 -0.298 NA ATOM 14 C LIG 1 6.062 -2.048 -1.137 0.00 0.00 +0.103 C ATOM 15 C LIG 1 6.958 -1.006 -1.851 0.00 0.00 +0.120 C ATOM 16 N LIG 1 8.020 -0.536 -0.946 0.00 0.00 -0.327 N ATOM 17 C LIG 1 7.666 -0.443 0.480 0.00 0.00 +0.120 C ATOM 18 C LIG 1 6.133 -0.433 0.683 0.00 0.00 +0.103 C BRANCH 16 19 ATOM 19 C LIG 1 9.265 -0.141 -1.403 0.00 0.00 +0.030 A ATOM 20 C LIG 1 9.510 0.153 -2.752 0.00 0.00 +0.023 A ATOM 21 C LIG 1 10.778 0.540 -3.215 0.00 0.00 +0.006 A ATOM 22 C LIG 1 11.865 0.650 -2.340 0.00 0.00 -0.035 A ATOM 23 C LIG 1 11.636 0.374 -0.988 0.00 0.00 +0.006 A ATOM 24 C LIG 1 10.365 -0.018 -0.540 0.00 0.00 +0.023 A BRANCH 22 25 ATOM 25 C LIG 1 13.213 1.096 -2.886 0.00 0.00 +0.106 C ATOM 26 C LIG 1 14.409 0.623 -2.069 0.00 0.00 +0.227 C ATOM 27 O LIG 1 14.845 -0.525 -2.125 0.00 0.00 -0.275 OA ATOM 28 N LIG 1 14.971 1.534 -1.206 0.00 0.00 -0.256 N ATOM 29 H LIG 1 15.733 1.189 -0.639 0.00 0.00 +0.157 HD ATOM 30 C LIG 1 14.566 2.819 -0.948 0.00 0.00 +0.219 C ATOM 31 O LIG 1 15.088 3.473 -0.049 0.00 0.00 -0.275 OA ATOM 32 C LIG 1 13.414 3.349 -1.767 0.00 0.00 +0.097 C ATOM 33 C LIG 1 13.293 2.613 -3.093 0.00 0.00 +0.026 C ENDBRANCH 22 25 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 34 ATOM 34 N LIG 1 -3.066 -0.021 1.515 0.00 0.00 -0.284 N ATOM 35 H LIG 1 -3.216 0.198 0.543 0.00 0.00 +0.155 HD BRANCH 34 43 ATOM 36 C LIG 1 -6.519 0.719 2.005 0.00 0.00 +0.088 A ATOM 37 C LIG 1 -6.702 0.475 3.365 0.00 0.00 +0.045 A ATOM 38 C LIG 1 -5.565 0.067 4.041 0.00 0.00 +0.144 A ATOM 39 N LIG 1 -5.894 -0.143 5.351 0.00 0.00 -0.346 N ATOM 40 H LIG 1 -5.238 -0.454 6.054 0.00 0.00 +0.167 HD ATOM 41 C LIG 1 -7.225 0.133 5.543 0.00 0.00 +0.085 A ATOM 42 N LIG 1 -4.343 -0.110 3.527 0.00 0.00 -0.196 NA ATOM 43 C LIG 1 -4.261 0.158 2.214 0.00 0.00 +0.222 A ATOM 44 C LIG 1 -7.749 0.529 4.330 0.00 0.00 +0.031 A ATOM 45 N LIG 1 -5.292 0.575 1.448 0.00 0.00 -0.213 NA BRANCH 36 49 ATOM 46 N LIG 1 -9.535 1.191 0.095 0.00 0.00 -0.261 N ATOM 47 N LIG 1 -8.786 2.095 -0.557 0.00 0.00 -0.178 NA ATOM 48 C LIG 1 -7.598 2.021 0.052 0.00 0.00 +0.144 A ATOM 49 C LIG 1 -7.597 1.113 1.133 0.00 0.00 +0.039 A ATOM 50 C LIG 1 -8.876 0.593 1.137 0.00 0.00 +0.119 A BRANCH 46 53 ATOM 51 N LIG 1 -11.785 -0.283 -1.874 0.00 0.00 -0.176 NA ATOM 52 C LIG 1 -11.157 -0.596 -0.553 0.00 0.00 +0.141 C ATOM 53 C LIG 1 -10.942 0.912 -0.270 0.00 0.00 +0.105 C ATOM 54 C LIG 1 -11.225 1.108 -1.782 0.00 0.00 +0.141 C BRANCH 51 55 ATOM 55 S LIG 1 -13.392 -0.668 -2.247 0.00 0.00 +0.032 S ATOM 56 O LIG 1 -13.538 -2.095 -2.056 0.00 0.00 -0.158 OA ATOM 57 O LIG 1 -14.230 0.269 -1.525 0.00 0.00 -0.158 OA BRANCH 55 59 ATOM 58 C LIG 1 -14.829 -0.550 -4.566 0.00 0.00 +0.029 C ATOM 59 C LIG 1 -13.446 -0.301 -3.997 0.00 0.00 +0.182 C ENDBRANCH 55 59 ENDBRANCH 51 55 BRANCH 53 60 ATOM 60 C LIG 1 -11.924 1.541 0.712 0.00 0.00 +0.151 C BRANCH 60 61 ATOM 61 C LIG 1 -11.921 3.009 0.629 0.00 0.00 +0.065 C ATOM 62 N LIG 1 -11.931 4.166 0.556 0.00 0.00 -0.196 NA ENDBRANCH 60 61 ENDBRANCH 53 60 ENDBRANCH 46 53 ENDBRANCH 36 49 ENDBRANCH 34 43 ENDBRANCH 1 34 TORSDOF 14