REMARK Name = BDB039565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.400 0.995 -0.963 0.00 0.00 -0.293 NA ATOM 2 C LIG 1 1.580 1.531 -2.080 0.00 0.00 +0.161 C ATOM 3 C LIG 1 0.180 0.891 -2.202 0.00 0.00 +0.274 C ATOM 4 F LIG 1 0.236 -0.062 -3.180 0.00 0.00 -0.203 F ATOM 5 F LIG 1 -0.705 1.825 -2.631 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -0.265 0.237 -0.888 0.00 0.00 +0.098 C ATOM 7 C LIG 1 -1.661 -0.307 -0.958 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -2.145 -1.440 -1.622 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -3.514 -1.721 -1.578 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -4.337 -0.842 -0.884 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -5.790 -0.892 -0.688 0.00 0.00 +0.248 C ATOM 12 O LIG 1 -6.507 -1.800 -1.061 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -6.142 0.259 0.003 0.00 0.00 -0.281 N ATOM 14 C LIG 1 -4.972 1.020 0.428 0.00 0.00 +0.148 C ATOM 15 C LIG 1 -3.861 0.291 -0.231 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -2.518 0.545 -0.270 0.00 0.00 +0.130 A ATOM 17 O LIG 1 -1.907 1.617 0.307 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 -0.494 1.306 0.213 0.00 0.00 +0.246 C ATOM 19 C LIG 1 0.785 -0.812 -0.454 0.00 0.00 +0.036 C ATOM 20 C LIG 1 2.224 -0.458 -0.866 0.00 0.00 +0.086 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 -7.455 0.498 0.591 0.00 0.00 +0.163 C ATOM 22 C LIG 1 -7.665 -0.360 1.849 0.00 0.00 +0.240 C ATOM 23 O LIG 1 -6.752 -0.703 2.599 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 -8.972 -0.640 2.175 0.00 0.00 -0.255 N ATOM 25 H LIG 1 -9.110 -1.176 3.021 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 -10.111 -0.201 1.548 0.00 0.00 +0.219 C ATOM 27 O LIG 1 -11.221 -0.423 2.025 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 -9.922 0.637 0.306 0.00 0.00 +0.098 C ATOM 29 C LIG 1 -8.611 0.305 -0.390 0.00 0.00 +0.041 C ENDBRANCH 13 21 BRANCH 1 30 ATOM 30 C LIG 1 3.810 1.380 -1.141 0.00 0.00 +0.119 C BRANCH 30 33 ATOM 31 C LIG 1 6.530 0.090 1.231 0.00 0.00 -0.015 A ATOM 32 C LIG 1 5.752 0.301 0.082 0.00 0.00 +0.013 A ATOM 33 C LIG 1 4.641 1.162 0.105 0.00 0.00 -0.033 A ATOM 34 C LIG 1 4.318 1.820 1.299 0.00 0.00 +0.005 A ATOM 35 C LIG 1 5.083 1.618 2.447 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.181 0.756 2.413 0.00 0.00 +0.008 A BRANCH 31 41 ATOM 37 C LIG 1 10.508 -2.489 -0.252 0.00 0.00 +0.172 C ATOM 38 N LIG 1 9.432 -1.937 0.535 0.00 0.00 -0.274 N ATOM 39 N LIG 1 9.310 -2.288 1.827 0.00 0.00 -0.179 NA ATOM 40 C LIG 1 8.242 -1.599 2.237 0.00 0.00 +0.142 A ATOM 41 C LIG 1 7.671 -0.808 1.212 0.00 0.00 +0.020 A ATOM 42 C LIG 1 8.477 -1.054 0.118 0.00 0.00 +0.116 A ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 4