REMARK Name = BDB059016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.331 0.798 -1.323 0.00 0.00 +0.141 A ATOM 2 C LIG 1 2.818 0.922 -0.006 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.920 1.131 1.046 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.535 1.203 0.822 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.077 1.104 -0.494 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.961 0.895 -1.559 0.00 0.00 +0.049 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.218 0.821 0.167 0.00 0.00 -0.279 N ATOM 8 H LIG 1 4.715 0.696 -0.708 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 4.946 0.951 1.331 0.00 0.00 +0.248 C ATOM 10 O LIG 1 4.511 1.232 2.442 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 6.415 0.752 1.179 0.00 0.00 +0.038 A ATOM 12 C LIG 1 7.274 1.499 1.995 0.00 0.00 +0.028 A ATOM 13 C LIG 1 8.653 1.332 1.879 0.00 0.00 +0.019 A ATOM 14 BR LIG 1 9.815 2.348 2.970 0.00 0.00 -0.050 Br ATOM 15 C LIG 1 9.184 0.422 0.965 0.00 0.00 +0.015 A ATOM 16 C LIG 1 8.329 -0.336 0.164 0.00 0.00 +0.002 A ATOM 17 C LIG 1 6.946 -0.176 0.272 0.00 0.00 +0.013 A ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 19 ATOM 18 C LIG 1 2.831 0.498 -3.636 0.00 0.00 +0.277 C ATOM 19 O LIG 1 3.287 0.590 -2.291 0.00 0.00 -0.493 OA ENDBRANCH 1 19 BRANCH 4 20 ATOM 20 N LIG 1 -0.319 1.452 1.916 0.00 0.00 -0.297 N ATOM 21 H LIG 1 0.163 1.417 2.810 0.00 0.00 +0.154 HD BRANCH 20 22 ATOM 22 C LIG 1 -1.691 1.135 2.081 0.00 0.00 +0.164 A ATOM 23 C LIG 1 -2.337 1.607 3.208 0.00 0.00 +0.181 A ATOM 24 F LIG 1 -1.697 2.308 4.154 0.00 0.00 -0.200 F ATOM 25 C LIG 1 -3.668 1.309 3.327 0.00 0.00 +0.156 A ATOM 26 N LIG 1 -4.348 0.595 2.410 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 -3.670 0.166 1.332 0.00 0.00 +0.220 A ATOM 28 N LIG 1 -2.362 0.428 1.149 0.00 0.00 -0.196 NA BRANCH 27 29 ATOM 29 N LIG 1 -4.341 -0.551 0.352 0.00 0.00 -0.297 N ATOM 30 C LIG 1 -3.484 -1.420 -0.469 0.00 0.00 +0.126 C ATOM 31 C LIG 1 -4.316 -2.490 -1.233 0.00 0.00 +0.068 C ATOM 32 C LIG 1 -3.518 -3.045 -2.412 0.00 0.00 +0.025 C ATOM 33 N LIG 1 -5.599 -1.951 -1.730 0.00 0.00 -0.308 NA ATOM 34 H LIG 1 -5.374 -1.121 -2.284 0.00 0.00 +0.123 HD ATOM 35 C LIG 1 -6.437 -1.504 -0.586 0.00 0.00 +0.068 C ATOM 36 C LIG 1 -7.336 -0.360 -1.068 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -5.659 -1.085 0.701 0.00 0.00 +0.126 C ENDBRANCH 27 29 ENDBRANCH 20 22 ENDBRANCH 4 20 TORSDOF 6