REMARK Name = BDB039626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.967 1.667 -0.777 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 -0.523 1.401 0.610 0.00 0.00 +0.103 C ATOM 3 C LIG 1 0.751 0.533 0.740 0.00 0.00 +0.120 C ATOM 4 N LIG 1 1.859 1.085 -0.065 0.00 0.00 -0.324 N ATOM 5 C LIG 1 1.484 1.400 -1.465 0.00 0.00 +0.120 C ATOM 6 C LIG 1 0.181 2.235 -1.520 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.151 0.554 0.100 0.00 0.00 +0.085 A ATOM 8 C LIG 1 4.312 1.190 -0.400 0.00 0.00 +0.235 A ATOM 9 F LIG 1 4.188 2.372 -1.027 0.00 0.00 -0.182 F ATOM 10 N LIG 1 5.584 0.740 -0.281 0.00 0.00 -0.213 NA ATOM 11 C LIG 1 5.740 -0.419 0.402 0.00 0.00 +0.129 A ATOM 12 C LIG 1 4.690 -1.129 0.962 0.00 0.00 +0.035 A ATOM 13 C LIG 1 3.394 -0.631 0.810 0.00 0.00 +0.030 A BRANCH 11 14 ATOM 14 C LIG 1 7.145 -0.923 0.539 0.00 0.00 +0.263 C ATOM 15 N LIG 1 8.084 -0.098 -0.054 0.00 0.00 -0.307 N ATOM 16 H LIG 1 7.694 0.735 -0.494 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 7.372 -1.972 1.129 0.00 0.00 -0.269 OA BRANCH 15 18 ATOM 18 C LIG 1 9.499 -0.282 -0.102 0.00 0.00 +0.073 C ATOM 19 C LIG 1 10.146 -1.629 -0.257 0.00 0.00 +0.024 C ATOM 20 C LIG 1 10.289 -0.870 1.033 0.00 0.00 +0.024 C ENDBRANCH 15 18 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 C LIG 1 -1.509 0.484 -1.461 0.00 0.00 +0.122 C BRANCH 21 32 ATOM 22 C LIG 1 -10.227 -0.537 0.891 0.00 0.00 +0.048 C ATOM 23 C LIG 1 -8.797 -0.924 0.902 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.740 -0.308 0.256 0.00 0.00 +0.135 A ATOM 25 C LIG 1 -7.666 0.846 -0.597 0.00 0.00 +0.275 A ATOM 26 N LIG 1 -6.403 1.151 -1.057 0.00 0.00 -0.317 N ATOM 27 H LIG 1 -6.319 1.964 -1.656 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 -5.251 0.410 -0.734 0.00 0.00 +0.104 A ATOM 29 C LIG 1 -5.341 -0.709 0.095 0.00 0.00 +0.092 A ATOM 30 C LIG 1 -4.211 -1.460 0.424 0.00 0.00 +0.030 A ATOM 31 C LIG 1 -2.968 -1.074 -0.087 0.00 0.00 +0.010 A ATOM 32 C LIG 1 -2.853 0.054 -0.922 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.007 0.783 -1.238 0.00 0.00 +0.153 A ATOM 34 F LIG 1 -3.926 1.847 -2.053 0.00 0.00 -0.203 F ATOM 35 O LIG 1 -8.630 1.535 -0.916 0.00 0.00 -0.266 OA ATOM 36 N LIG 1 -6.620 -1.032 0.571 0.00 0.00 -0.225 N ATOM 37 N LIG 1 -6.878 -2.082 1.379 0.00 0.00 -0.174 NA ATOM 38 C LIG 1 -8.196 -2.011 1.577 0.00 0.00 +0.139 A ENDBRANCH 21 32 ENDBRANCH 1 21 TORSDOF 5