REMARK Name = BDB059022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.125 1.098 0.708 0.00 0.00 +0.143 A ATOM 2 C LIG 1 1.223 0.850 1.557 0.00 0.00 +0.076 A ATOM 3 C LIG 1 1.113 1.143 2.914 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -0.077 1.671 3.425 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.189 1.895 2.602 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -1.063 1.621 1.234 0.00 0.00 +0.070 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.383 0.313 0.955 0.00 0.00 -0.278 N ATOM 8 H LIG 1 2.280 0.178 -0.043 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 3.606 0.020 1.533 0.00 0.00 +0.255 C ATOM 10 O LIG 1 3.870 0.237 2.713 0.00 0.00 -0.269 OA BRANCH 9 11 ATOM 11 C LIG 1 4.575 -0.565 0.602 0.00 0.00 +0.075 A ATOM 12 S LIG 1 6.234 -0.608 1.053 0.00 0.00 -0.084 S ATOM 13 C LIG 1 6.700 -1.359 -0.409 0.00 0.00 +0.020 A ATOM 14 C LIG 1 5.615 -1.586 -1.229 0.00 0.00 +0.017 A ATOM 15 C LIG 1 4.393 -1.135 -0.647 0.00 0.00 +0.021 A BRANCH 13 16 ATOM 16 C LIG 1 8.110 -1.681 -0.645 0.00 0.00 -0.008 A ATOM 17 C LIG 1 8.593 -3.005 -0.575 0.00 0.00 -0.042 A ATOM 18 C LIG 1 7.694 -4.162 -0.230 0.00 0.00 +0.044 C ATOM 19 C LIG 1 9.950 -3.252 -0.843 0.00 0.00 +0.004 A ATOM 20 C LIG 1 10.817 -2.208 -1.165 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.341 -0.902 -1.227 0.00 0.00 +0.001 A ATOM 22 C LIG 1 8.995 -0.641 -0.971 0.00 0.00 +0.009 A ENDBRANCH 13 16 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 24 ATOM 23 C LIG 1 -0.719 1.106 -1.525 0.00 0.00 +0.277 C ATOM 24 O LIG 1 0.334 0.795 -0.621 0.00 0.00 -0.493 OA ENDBRANCH 1 24 BRANCH 5 25 ATOM 25 N LIG 1 -2.347 2.468 3.167 0.00 0.00 -0.297 N ATOM 26 H LIG 1 -2.303 2.530 4.180 0.00 0.00 +0.154 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.701 2.372 2.749 0.00 0.00 +0.164 A ATOM 28 C LIG 1 -4.634 3.159 3.401 0.00 0.00 +0.181 A ATOM 29 F LIG 1 -4.298 3.961 4.420 0.00 0.00 -0.200 F ATOM 30 C LIG 1 -5.926 3.072 2.964 0.00 0.00 +0.156 A ATOM 31 N LIG 1 -6.309 2.267 1.956 0.00 0.00 -0.220 NA ATOM 32 C LIG 1 -5.363 1.518 1.362 0.00 0.00 +0.220 A ATOM 33 N LIG 1 -4.068 1.567 1.730 0.00 0.00 -0.196 NA BRANCH 32 34 ATOM 34 N LIG 1 -5.746 0.635 0.353 0.00 0.00 -0.297 N ATOM 35 C LIG 1 -4.645 0.166 -0.497 0.00 0.00 +0.126 C ATOM 36 C LIG 1 -5.140 -0.894 -1.517 0.00 0.00 +0.068 C ATOM 37 C LIG 1 -4.015 -1.272 -2.479 0.00 0.00 +0.025 C ATOM 38 N LIG 1 -6.304 -0.433 -2.308 0.00 0.00 -0.308 NA ATOM 39 H LIG 1 -6.035 0.400 -2.832 0.00 0.00 +0.123 HD ATOM 40 C LIG 1 -7.397 -0.071 -1.376 0.00 0.00 +0.068 C ATOM 41 C LIG 1 -8.598 0.404 -2.193 0.00 0.00 +0.025 C ATOM 42 C LIG 1 -6.981 1.015 -0.347 0.00 0.00 +0.126 C ENDBRANCH 32 34 ENDBRANCH 25 27 ENDBRANCH 5 25 TORSDOF 7