REMARK Name = BDB052655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.778 0.478 -1.035 0.00 0.00 +0.039 C ATOM 2 C LIG 1 0.173 -0.037 -1.830 0.00 0.00 +0.048 C ATOM 3 C LIG 1 1.329 -0.793 -1.306 0.00 0.00 +0.010 A ATOM 4 C LIG 1 2.084 -1.182 -2.417 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.248 -1.914 -2.308 0.00 0.00 +0.026 A ATOM 6 C LIG 1 3.667 -2.267 -1.023 0.00 0.00 +0.026 A ATOM 7 C LIG 1 2.914 -1.889 0.103 0.00 0.00 +0.049 A ATOM 8 N LIG 1 1.493 -0.730 -3.589 0.00 0.00 -0.281 N ATOM 9 H LIG 1 1.843 -0.879 -4.523 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 1.740 -1.139 -0.029 0.00 0.00 +0.035 A ATOM 11 C LIG 1 0.331 -0.021 -3.332 0.00 0.00 +0.249 C ATOM 12 O LIG 1 -0.392 0.495 -4.164 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 23 ATOM 13 C LIG 1 -2.972 1.709 -0.556 0.00 0.00 -0.012 A ATOM 14 C LIG 1 -3.919 2.352 -1.407 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -5.185 3.027 -1.135 0.00 0.00 +0.165 C ATOM 16 C LIG 1 -5.954 3.528 -2.357 0.00 0.00 +0.080 C ATOM 17 C LIG 1 -5.035 3.917 -3.526 0.00 0.00 +0.014 C ATOM 18 C LIG 1 -4.083 2.780 -3.924 0.00 0.00 +0.054 C ATOM 19 O LIG 1 -5.654 3.132 -0.003 0.00 0.00 -0.292 OA ATOM 20 C LIG 1 -3.440 2.247 -2.695 0.00 0.00 +0.027 A ATOM 21 N LIG 1 -2.261 1.558 -2.667 0.00 0.00 -0.358 N ATOM 22 H LIG 1 -1.706 1.330 -3.486 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -1.952 1.211 -1.372 0.00 0.00 +0.044 A BRANCH 13 24 ATOM 24 C LIG 1 -3.072 1.579 0.938 0.00 0.00 +0.039 C BRANCH 24 25 ATOM 25 C LIG 1 -3.879 0.344 1.347 0.00 0.00 +0.020 C BRANCH 25 26 ATOM 26 C LIG 1 -3.903 0.134 2.866 0.00 0.00 +0.084 C BRANCH 26 28 ATOM 27 C LIG 1 -2.667 -0.038 4.924 0.00 0.00 +0.104 C ATOM 28 N LIG 1 -2.575 -0.110 3.463 0.00 0.00 -0.308 NA ATOM 29 C LIG 1 -2.027 -1.408 3.066 0.00 0.00 +0.104 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 1 23 BRANCH 7 30 ATOM 30 N LIG 1 3.386 -2.219 1.404 0.00 0.00 -0.216 N ATOM 31 H LIG 1 2.699 -2.524 2.093 0.00 0.00 +0.174 HD BRANCH 30 32 ATOM 32 S LIG 1 4.504 -1.171 2.127 0.00 0.00 +0.072 S ATOM 33 O LIG 1 4.489 -1.493 3.539 0.00 0.00 -0.150 OA ATOM 34 O LIG 1 4.266 0.178 1.662 0.00 0.00 -0.150 OA BRANCH 32 35 ATOM 35 C LIG 1 6.050 -1.745 1.472 0.00 0.00 +0.108 A ATOM 36 C LIG 1 6.728 -0.984 0.516 0.00 0.00 +0.029 A ATOM 37 C LIG 1 7.949 -1.440 0.018 0.00 0.00 +0.002 A ATOM 38 C LIG 1 8.488 -2.643 0.481 0.00 0.00 +0.000 A ATOM 39 C LIG 1 7.812 -3.392 1.446 0.00 0.00 +0.002 A ATOM 40 C LIG 1 6.591 -2.944 1.949 0.00 0.00 +0.029 A ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 7 30 TORSDOF 8