REMARK Name = BDB017611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.137 -0.790 -0.111 0.00 0.00 -0.325 N ATOM 2 C LIG 1 1.697 -2.195 -0.170 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.567 -2.390 -1.208 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.626 -1.535 -1.031 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.269 -0.253 -0.377 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.186 0.212 -0.625 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.169 0.171 0.810 0.00 0.00 +0.040 A ATOM 8 C LIG 1 5.403 1.050 0.049 0.00 0.00 +0.053 A ATOM 9 C LIG 1 4.077 0.730 -0.256 0.00 0.00 +0.145 A ATOM 10 F LIG 1 3.410 1.613 -1.018 0.00 0.00 -0.204 F ATOM 11 C LIG 1 3.455 -0.461 0.177 0.00 0.00 +0.065 A ATOM 12 C LIG 1 4.252 -1.313 0.963 0.00 0.00 +0.027 A ATOM 13 C LIG 1 5.583 -1.007 1.279 0.00 0.00 +0.015 A BRANCH 7 15 ATOM 14 O LIG 1 8.058 -0.027 2.196 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 7.584 0.454 1.172 0.00 0.00 +0.244 C ATOM 16 N LIG 1 8.298 1.241 0.286 0.00 0.00 -0.308 N ATOM 17 H LIG 1 7.893 1.474 -0.610 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 9.681 1.539 0.489 0.00 0.00 +0.073 C ATOM 19 C LIG 1 10.473 2.264 -0.564 0.00 0.00 +0.024 C ATOM 20 C LIG 1 10.739 0.812 -0.293 0.00 0.00 +0.024 C ENDBRANCH 16 18 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 21 ATOM 21 C LIG 1 -1.689 -2.237 -0.296 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 -3.002 -1.482 -0.285 0.00 0.00 -0.031 A ATOM 23 C LIG 1 -3.587 -1.079 0.922 0.00 0.00 +0.031 A ATOM 24 C LIG 1 -4.804 -0.390 0.917 0.00 0.00 +0.051 A ATOM 25 C LIG 1 -5.463 -0.071 -0.281 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -6.741 0.678 -0.213 0.00 0.00 +0.045 A ATOM 27 N LIG 1 -7.362 1.083 -1.393 0.00 0.00 -0.343 N ATOM 28 H LIG 1 -6.707 1.253 -2.151 0.00 0.00 +0.146 HD ATOM 29 C LIG 1 -8.461 2.043 -1.365 0.00 0.00 +0.102 C ATOM 30 C LIG 1 -9.378 1.728 -0.190 0.00 0.00 +0.023 C ATOM 31 C LIG 1 -8.588 1.694 1.122 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -7.276 0.967 0.990 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -6.582 0.604 2.255 0.00 0.00 +0.254 A ATOM 34 O LIG 1 -7.054 0.874 3.355 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -4.881 -0.501 -1.482 0.00 0.00 +0.012 A ATOM 36 N LIG 1 -5.379 -0.032 2.140 0.00 0.00 -0.322 N ATOM 37 H LIG 1 -4.925 -0.267 3.011 0.00 0.00 +0.169 HD ATOM 38 C LIG 1 -3.665 -1.193 -1.484 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 5