REMARK Name = BDB029893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.848 -0.009 0.763 0.00 0.00 -0.014 A ATOM 2 C LIG 1 1.486 0.319 0.823 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.560 -0.296 -0.036 0.00 0.00 +0.074 A ATOM 4 C LIG 1 1.011 -1.249 -0.951 0.00 0.00 +0.138 A ATOM 5 F LIG 1 0.149 -1.846 -1.791 0.00 0.00 -0.204 F ATOM 6 C LIG 1 2.362 -1.607 -1.018 0.00 0.00 -0.014 A ATOM 7 C LIG 1 2.812 -2.634 -2.011 0.00 0.00 +0.047 C ATOM 8 C LIG 1 3.274 -0.982 -0.156 0.00 0.00 +0.014 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 5.626 1.644 2.372 0.00 0.00 -0.271 N ATOM 10 N LIG 1 4.754 1.795 3.384 0.00 0.00 -0.179 NA ATOM 11 C LIG 1 3.643 1.201 2.933 0.00 0.00 +0.142 A ATOM 12 C LIG 1 3.797 0.666 1.633 0.00 0.00 +0.020 A ATOM 13 C LIG 1 5.099 0.981 1.298 0.00 0.00 +0.116 A BRANCH 9 14 ATOM 14 C LIG 1 6.951 2.227 2.465 0.00 0.00 +0.143 C BRANCH 14 16 ATOM 15 C LIG 1 7.815 0.789 4.389 0.00 0.00 +0.005 C ATOM 16 C LIG 1 8.021 1.248 2.949 0.00 0.00 +0.020 C ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 1 12 BRANCH 3 17 ATOM 17 C LIG 1 -0.864 0.118 0.050 0.00 0.00 +0.262 C ATOM 18 N LIG 1 -1.711 -0.281 -0.968 0.00 0.00 -0.228 N ATOM 19 H LIG 1 -1.470 -1.072 -1.572 0.00 0.00 +0.171 HD ATOM 20 O LIG 1 -1.262 0.800 0.994 0.00 0.00 -0.269 OA BRANCH 18 21 ATOM 21 N LIG 1 -3.208 -0.092 -0.714 0.00 0.00 -0.112 NA ATOM 22 H LIG 1 -3.357 0.359 0.204 0.00 0.00 +0.171 HD BRANCH 21 23 ATOM 23 S LIG 1 -4.111 -1.533 -0.809 0.00 0.00 +0.047 S ATOM 24 O LIG 1 -4.396 -1.935 0.552 0.00 0.00 -0.157 OA ATOM 25 O LIG 1 -3.401 -2.413 -1.716 0.00 0.00 -0.157 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.632 -0.973 -1.599 0.00 0.00 +0.149 C ATOM 27 C LIG 1 -5.364 -0.270 -2.929 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.667 0.035 -3.672 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -7.851 0.311 -2.741 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -7.398 0.873 -1.398 0.00 0.00 +0.002 C ATOM 31 C LIG 1 -6.479 -0.102 -0.658 0.00 0.00 +0.028 C ENDBRANCH 23 26 ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 3 17 TORSDOF 7