REMARK Name = BDB022770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.871 -2.276 -1.163 0.00 0.00 +0.101 A ATOM 2 C LIG 1 1.305 -0.938 -0.905 0.00 0.00 +0.080 A ATOM 3 C LIG 1 0.434 -0.488 0.072 0.00 0.00 +0.122 A ATOM 4 N LIG 1 -0.440 -1.508 0.320 0.00 0.00 -0.266 N ATOM 5 N LIG 1 -0.190 -2.608 -0.409 0.00 0.00 -0.173 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 2.405 -0.219 -1.531 0.00 0.00 +0.248 C ATOM 7 N LIG 1 2.693 1.011 -0.983 0.00 0.00 -0.307 N ATOM 8 H LIG 1 2.271 1.259 -0.100 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 3.053 -0.685 -2.462 0.00 0.00 -0.270 OA BRANCH 7 10 ATOM 10 C LIG 1 3.848 1.773 -1.400 0.00 0.00 +0.144 C BRANCH 10 11 ATOM 11 C LIG 1 5.103 1.297 -0.711 0.00 0.00 +0.026 A ATOM 12 C LIG 1 5.172 1.374 0.690 0.00 0.00 +0.171 A ATOM 13 F LIG 1 4.122 1.885 1.357 0.00 0.00 -0.201 F ATOM 14 C LIG 1 6.288 0.933 1.411 0.00 0.00 +0.156 A ATOM 15 C LIG 1 7.371 0.406 0.712 0.00 0.00 +0.050 A ATOM 16 C LIG 1 7.331 0.330 -0.684 0.00 0.00 +0.023 A ATOM 17 C LIG 1 6.207 0.772 -1.402 0.00 0.00 +0.059 A BRANCH 14 18 ATOM 18 O LIG 1 6.204 1.066 2.770 0.00 0.00 -0.492 OA ATOM 19 C LIG 1 7.312 0.617 3.540 0.00 0.00 +0.277 C ENDBRANCH 14 18 BRANCH 17 20 ATOM 20 C LIG 1 6.250 0.695 -2.836 0.00 0.00 +0.100 C ATOM 21 N LIG 1 6.326 0.673 -3.994 0.00 0.00 -0.191 NA ENDBRANCH 17 20 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 22 ATOM 22 C LIG 1 1.437 -3.273 -2.135 0.00 0.00 +0.217 C BRANCH 22 24 ATOM 23 C LIG 1 3.684 -3.668 -1.466 0.00 0.00 +0.194 C ATOM 24 O LIG 1 2.368 -4.192 -1.541 0.00 0.00 -0.377 OA ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 4 25 ATOM 25 C LIG 1 -1.529 -1.510 1.289 0.00 0.00 +0.178 C BRANCH 25 26 ATOM 26 C LIG 1 -2.642 -0.575 0.882 0.00 0.00 -0.026 A ATOM 27 C LIG 1 -3.432 -0.861 -0.241 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.457 0.005 -0.625 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -4.715 1.174 0.103 0.00 0.00 -0.028 A ATOM 30 C LIG 1 -3.931 1.455 1.230 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -2.905 0.589 1.616 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -5.832 2.103 -0.316 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 N LIG 1 -7.150 1.604 0.070 0.00 0.00 -0.308 N ATOM 34 C LIG 1 -7.926 0.950 -0.890 0.00 0.00 +0.252 A ATOM 35 O LIG 1 -7.596 0.766 -2.058 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 -9.255 0.450 -0.426 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -9.642 0.630 0.844 0.00 0.00 +0.045 A ATOM 38 C LIG 1 -8.780 1.307 1.770 0.00 0.00 +0.140 A ATOM 39 F LIG 1 -9.200 1.472 3.039 0.00 0.00 -0.204 F ATOM 40 C LIG 1 -7.586 1.765 1.379 0.00 0.00 +0.127 A ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 11