REMARK Name = BDB008332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.994 -0.218 0.898 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.242 -1.179 1.711 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.033 -0.500 2.354 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.923 0.126 1.318 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.187 0.473 0.013 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.257 0.889 0.280 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.543 0.929 0.737 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -6.255 -0.256 0.965 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.507 -1.435 1.112 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -4.106 -1.414 1.086 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.383 -0.227 0.906 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.139 0.940 0.725 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.780 -0.340 0.995 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -8.422 0.634 1.914 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -9.882 0.826 1.715 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -10.729 -0.403 2.073 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -10.213 1.325 0.273 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -9.466 0.540 -0.744 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -9.659 0.401 -2.143 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -8.644 -0.438 -2.610 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -8.515 -0.787 -3.960 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -9.454 -0.266 -4.856 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -10.478 0.571 -4.418 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -7.872 -0.795 -1.524 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -7.049 -1.380 -1.573 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -10.592 0.913 -3.066 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.355 -0.197 -0.391 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -8.016 0.560 3.331 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -7.635 -0.778 3.982 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -8.578 -1.724 3.750 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -7.580 -0.620 5.333 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -6.140 2.598 -0.742 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.211 2.118 0.599 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 2.137 -0.798 1.067 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 3.083 -0.308 0.050 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 4.105 -1.338 -0.268 0.00 0.00 +0.103 C ATOM 37 C LIG 1 5.174 -1.570 0.831 0.00 0.00 +0.120 C ATOM 38 N LIG 1 5.827 -0.298 1.222 0.00 0.00 -0.326 N ATOM 39 C LIG 1 4.858 0.771 1.545 0.00 0.00 +0.120 C ATOM 40 C LIG 1 3.787 0.936 0.440 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 7.020 0.010 0.570 0.00 0.00 +0.048 A ATOM 42 C LIG 1 7.281 1.204 -0.110 0.00 0.00 +0.134 A ATOM 43 N LIG 1 8.443 1.523 -0.736 0.00 0.00 -0.249 NA ATOM 44 C LIG 1 9.440 0.612 -0.679 0.00 0.00 +0.125 A ATOM 45 C LIG 1 9.311 -0.599 -0.012 0.00 0.00 +0.035 A ATOM 46 C LIG 1 8.093 -0.890 0.608 0.00 0.00 +0.027 A BRANCH 44 47 ATOM 47 C LIG 1 10.722 0.991 -1.371 0.00 0.00 +0.263 C ATOM 48 N LIG 1 11.508 -0.060 -1.827 0.00 0.00 -0.299 N ATOM 49 H LIG 1 11.018 -0.932 -2.008 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 11.041 2.164 -1.537 0.00 0.00 -0.269 OA BRANCH 48 51 ATOM 51 C LIG 1 12.662 0.199 -2.687 0.00 0.00 +0.160 C ATOM 52 C LIG 1 13.099 -1.156 -3.258 0.00 0.00 +0.240 C ATOM 53 O LIG 1 12.325 -1.878 -3.888 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 14.343 -1.610 -2.905 0.00 0.00 -0.255 N ATOM 55 H LIG 1 14.566 -2.531 -3.259 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 14.945 -1.329 -1.707 0.00 0.00 +0.219 C ATOM 57 O LIG 1 15.738 -2.117 -1.202 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 14.502 -0.069 -1.004 0.00 0.00 +0.098 C ATOM 59 C LIG 1 13.827 0.888 -1.974 0.00 0.00 +0.041 C ENDBRANCH 48 51 ENDBRANCH 44 47 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 10