REMARK Name = BDB040671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.382 -1.984 3.416 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -2.677 -1.062 3.047 0.00 0.00 +0.310 C ATOM 3 N LIG 1 -3.095 0.158 2.606 0.00 0.00 -0.215 N ATOM 4 C LIG 1 -2.022 1.006 2.486 0.00 0.00 +0.252 C ATOM 5 O LIG 1 -2.079 2.204 2.246 0.00 0.00 -0.272 OA ATOM 6 C LIG 1 -0.751 0.209 2.789 0.00 0.00 +0.141 C ATOM 7 C LIG 1 0.325 0.223 1.746 0.00 0.00 -0.009 A ATOM 8 C LIG 1 1.582 0.289 2.359 0.00 0.00 -0.008 A ATOM 9 C LIG 1 2.752 0.273 1.613 0.00 0.00 +0.015 A ATOM 10 C LIG 1 2.664 0.213 0.215 0.00 0.00 -0.015 A ATOM 11 C LIG 1 1.394 0.161 -0.395 0.00 0.00 +0.009 A ATOM 12 C LIG 1 1.442 0.326 3.850 0.00 0.00 +0.199 C ATOM 13 F LIG 1 1.587 -0.905 4.411 0.00 0.00 -0.240 F ATOM 14 C LIG 1 0.220 0.156 0.368 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -0.015 0.769 4.020 0.00 0.00 +0.082 C ATOM 16 N LIG 1 -1.304 -1.098 3.012 0.00 0.00 -0.281 N ATOM 17 H LIG 1 -0.790 -1.887 3.384 0.00 0.00 +0.152 HD ENDROOT BRANCH 10 18 ATOM 18 C LIG 1 3.861 0.210 -0.609 0.00 0.00 +0.020 A ATOM 19 C LIG 1 5.076 -0.337 -0.249 0.00 0.00 +0.117 A ATOM 20 N LIG 1 5.919 -0.141 -1.308 0.00 0.00 -0.268 N ATOM 21 N LIG 1 5.335 0.498 -2.340 0.00 0.00 -0.179 NA ATOM 22 C LIG 1 4.087 0.708 -1.913 0.00 0.00 +0.142 A BRANCH 20 23 ATOM 23 C LIG 1 7.315 -0.548 -1.391 0.00 0.00 +0.111 C ATOM 24 C LIG 1 8.260 0.661 -1.355 0.00 0.00 +0.055 C ATOM 25 C LIG 1 9.573 0.364 -2.067 0.00 0.00 +0.162 C ATOM 26 O LIG 1 9.912 -1.008 -1.891 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 9.049 -1.882 -2.622 0.00 0.00 +0.162 C ATOM 28 C LIG 1 7.592 -1.430 -2.610 0.00 0.00 +0.055 C ENDBRANCH 20 23 ENDBRANCH 10 18 BRANCH 3 29 ATOM 29 C LIG 1 -4.460 0.606 2.721 0.00 0.00 +0.213 C BRANCH 29 30 ATOM 30 C LIG 1 -5.606 0.054 1.855 0.00 0.00 +0.235 C ATOM 31 N LIG 1 -5.468 -0.332 0.528 0.00 0.00 -0.278 N ATOM 32 O LIG 1 -6.750 0.137 2.330 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -6.768 -0.744 -0.220 0.00 0.00 +0.179 C ATOM 34 C LIG 1 -6.811 -0.423 -1.728 0.00 0.00 +0.197 C ATOM 35 O LIG 1 -8.102 0.218 -1.593 0.00 0.00 -0.375 OA ATOM 36 C LIG 1 -7.928 0.270 -0.154 0.00 0.00 +0.197 C BRANCH 33 37 ATOM 37 C LIG 1 -7.200 -2.170 0.069 0.00 0.00 +0.415 C ATOM 38 F LIG 1 -7.383 -2.392 1.389 0.00 0.00 -0.168 F ATOM 39 F LIG 1 -6.242 -3.035 -0.355 0.00 0.00 -0.168 F ATOM 40 F LIG 1 -8.346 -2.505 -0.568 0.00 0.00 -0.168 F ENDBRANCH 33 37 ENDBRANCH 31 33 BRANCH 31 41 ATOM 41 C LIG 1 -4.212 -0.720 -0.120 0.00 0.00 +0.144 C BRANCH 41 42 ATOM 42 C LIG 1 -3.591 0.343 -0.999 0.00 0.00 -0.030 A ATOM 43 C LIG 1 -2.862 -0.061 -2.134 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -2.239 0.879 -2.956 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -2.332 2.228 -2.644 0.00 0.00 +0.123 A ATOM 46 F LIG 1 -1.728 3.130 -3.428 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -3.039 2.652 -1.528 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -3.668 1.713 -0.706 0.00 0.00 +0.008 A ENDBRANCH 41 42 ENDBRANCH 31 41 ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 8