REMARK Name = BDB035579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.744 -1.184 -0.400 0.00 0.00 -0.263 N ATOM 2 C LIG 1 2.001 -1.777 -0.242 0.00 0.00 +0.251 C ATOM 3 O LIG 1 2.335 -2.946 -0.183 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.980 -0.687 -0.151 0.00 0.00 +0.043 A ATOM 5 C LIG 1 4.350 -0.769 0.023 0.00 0.00 +0.018 A ATOM 6 C LIG 1 5.080 0.425 0.067 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.402 1.663 -0.052 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.004 1.729 -0.220 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.309 0.524 -0.268 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.845 0.270 -0.430 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -2.976 -1.739 -0.789 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -1.700 -1.134 -0.655 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -0.501 -1.859 -0.528 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.590 -3.251 -0.534 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -1.824 -3.890 -0.666 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.995 -3.143 -0.792 0.00 0.00 +0.005 A BRANCH 11 21 ATOM 17 C LIG 1 -7.586 0.921 0.989 0.00 0.00 +0.119 C ATOM 18 C LIG 1 -7.005 0.764 -0.445 0.00 0.00 +0.038 C ATOM 19 C LIG 1 -6.082 -0.290 0.124 0.00 0.00 -0.022 C ATOM 20 C LIG 1 -5.718 -1.482 -0.720 0.00 0.00 +0.026 C ATOM 21 C LIG 1 -4.294 -0.833 -0.929 0.00 0.00 +0.056 C ATOM 22 C LIG 1 -4.630 0.065 0.333 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -6.966 -0.466 1.331 0.00 0.00 +0.038 C BRANCH 21 24 ATOM 24 C LIG 1 -4.201 0.023 -2.266 0.00 0.00 +0.144 A ATOM 25 N LIG 1 -4.371 -0.403 -3.555 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -4.691 -1.721 -4.026 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -4.162 0.690 -4.341 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -3.867 1.723 -3.588 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -3.882 1.302 -2.280 0.00 0.00 -0.134 NA ENDBRANCH 21 24 BRANCH 17 31 ATOM 30 C LIG 1 -9.565 1.129 2.371 0.00 0.00 +0.194 C ATOM 31 O LIG 1 -9.023 1.014 1.063 0.00 0.00 -0.380 OA ENDBRANCH 17 31 ENDBRANCH 11 21 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 2.287 3.046 -0.352 0.00 0.00 +0.418 C ATOM 33 F LIG 1 1.741 3.211 -1.587 0.00 0.00 -0.166 F ATOM 34 F LIG 1 1.259 3.167 0.531 0.00 0.00 -0.166 F ATOM 35 F LIG 1 3.089 4.126 -0.146 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 6.578 0.394 0.287 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 N LIG 1 6.880 0.510 1.714 0.00 0.00 -0.307 NA ATOM 38 H LIG 1 6.365 1.303 2.094 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 8.328 0.547 1.979 0.00 0.00 +0.017 C ATOM 40 C LIG 1 8.513 1.015 3.455 0.00 0.00 +0.022 C ATOM 41 C LIG 1 9.601 1.983 2.943 0.00 0.00 +0.004 C ATOM 42 C LIG 1 8.916 1.924 1.560 0.00 0.00 +0.022 C ATOM 43 C LIG 1 9.076 -0.723 1.614 0.00 0.00 +0.027 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 8