REMARK Name = BDB059019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.940 0.272 -0.514 0.00 0.00 +0.143 A ATOM 2 C LIG 1 3.049 -0.443 -1.010 0.00 0.00 +0.076 A ATOM 3 C LIG 1 3.023 -0.921 -2.317 0.00 0.00 +0.029 A ATOM 4 C LIG 1 1.900 -0.706 -3.122 0.00 0.00 +0.025 A ATOM 5 C LIG 1 0.773 -0.028 -2.636 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.820 0.478 -1.331 0.00 0.00 +0.070 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.144 -0.614 -0.134 0.00 0.00 -0.279 N ATOM 8 H LIG 1 3.982 -0.207 0.782 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 5.310 -1.316 -0.355 0.00 0.00 +0.248 C ATOM 10 O LIG 1 5.590 -1.979 -1.346 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 6.294 -1.269 0.765 0.00 0.00 +0.038 A ATOM 12 C LIG 1 6.447 -0.131 1.567 0.00 0.00 +0.028 A ATOM 13 C LIG 1 7.386 -0.141 2.599 0.00 0.00 +0.019 A ATOM 14 BR LIG 1 7.592 1.393 3.687 0.00 0.00 -0.050 Br ATOM 15 C LIG 1 8.178 -1.264 2.834 0.00 0.00 +0.015 A ATOM 16 C LIG 1 8.039 -2.391 2.024 0.00 0.00 +0.002 A ATOM 17 C LIG 1 7.103 -2.392 0.988 0.00 0.00 +0.013 A ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 19 ATOM 18 C LIG 1 0.975 1.463 1.316 0.00 0.00 +0.277 C ATOM 19 O LIG 1 2.070 0.731 0.779 0.00 0.00 -0.493 OA ENDBRANCH 1 19 BRANCH 5 20 ATOM 20 N LIG 1 -0.313 0.195 -3.508 0.00 0.00 -0.297 N ATOM 21 H LIG 1 -0.227 -0.314 -4.383 0.00 0.00 +0.154 HD BRANCH 20 22 ATOM 22 C LIG 1 -1.684 0.412 -3.210 0.00 0.00 +0.164 A ATOM 23 C LIG 1 -2.527 0.749 -4.253 0.00 0.00 +0.181 A ATOM 24 F LIG 1 -2.093 0.832 -5.518 0.00 0.00 -0.200 F ATOM 25 C LIG 1 -3.837 0.983 -3.937 0.00 0.00 +0.156 A ATOM 26 N LIG 1 -4.318 0.895 -2.683 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 -3.454 0.558 -1.708 0.00 0.00 +0.220 A ATOM 28 N LIG 1 -2.149 0.328 -1.946 0.00 0.00 -0.196 NA BRANCH 27 29 ATOM 29 N LIG 1 -3.939 0.416 -0.419 0.00 0.00 -0.297 N ATOM 30 C LIG 1 -2.962 0.281 0.660 0.00 0.00 +0.126 C ATOM 31 C LIG 1 -3.638 -0.288 1.946 0.00 0.00 +0.068 C ATOM 32 C LIG 1 -3.531 -1.817 1.976 0.00 0.00 +0.025 C ATOM 33 N LIG 1 -5.061 0.087 2.152 0.00 0.00 -0.308 NA ATOM 34 H LIG 1 -5.637 -0.652 1.744 0.00 0.00 +0.123 HD ATOM 35 C LIG 1 -5.374 1.330 1.417 0.00 0.00 +0.068 C ATOM 36 C LIG 1 -6.816 1.735 1.715 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -5.157 1.180 -0.116 0.00 0.00 +0.126 C ENDBRANCH 27 29 ENDBRANCH 20 22 ENDBRANCH 5 20 TORSDOF 6