REMARK Name = BDB037633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.297 -2.365 0.584 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.997 -1.170 0.805 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.460 0.086 0.597 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.540 0.999 0.683 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.663 0.353 1.032 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.972 0.317 0.267 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.790 -0.926 0.667 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.292 -0.939 1.218 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.082 -2.249 0.290 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.741 -3.186 -0.179 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.487 2.453 0.438 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.549 3.079 -0.249 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.766 2.371 -0.730 0.00 0.00 +0.200 C ATOM 14 C LIG 1 -4.785 3.308 -1.364 0.00 0.00 +0.203 C ATOM 15 S LIG 1 -5.215 4.595 -0.230 0.00 0.00 -0.027 S ATOM 16 O LIG 1 -5.969 3.986 0.848 0.00 0.00 -0.174 OA ATOM 17 O LIG 1 -5.780 5.676 -1.014 0.00 0.00 -0.174 OA ATOM 18 C LIG 1 -3.656 5.154 0.424 0.00 0.00 +0.185 C ATOM 19 C LIG 1 -2.518 4.539 -0.358 0.00 0.00 +0.132 C ATOM 20 O LIG 1 -0.509 3.100 0.811 0.00 0.00 -0.268 OA BRANCH 13 21 ATOM 21 C LIG 1 -3.445 1.334 -1.743 0.00 0.00 +0.087 C ATOM 22 N LIG 1 -3.218 0.535 -2.555 0.00 0.00 -0.195 NA ENDBRANCH 13 21 ENDBRANCH 4 11 BRANCH 6 23 ATOM 23 C LIG 1 1.032 0.709 -1.207 0.00 0.00 -0.037 A ATOM 24 C LIG 1 1.696 1.903 -1.551 0.00 0.00 +0.007 A ATOM 25 C LIG 1 1.796 2.314 -2.881 0.00 0.00 +0.038 A ATOM 26 C LIG 1 1.233 1.534 -3.881 0.00 0.00 +0.123 A ATOM 27 F LIG 1 1.323 1.928 -5.157 0.00 0.00 -0.205 F ATOM 28 C LIG 1 0.577 0.349 -3.574 0.00 0.00 +0.038 A ATOM 29 C LIG 1 0.482 -0.066 -2.244 0.00 0.00 +0.007 A ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -3.224 -1.753 1.995 0.00 0.00 +0.114 C ATOM 31 C LIG 1 -2.591 -2.496 3.174 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -3.652 -3.240 3.983 0.00 0.00 +0.162 C ATOM 33 O LIG 1 -4.836 -3.533 3.242 0.00 0.00 -0.380 OA ATOM 34 C LIG 1 -4.583 -3.870 1.885 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -4.140 -2.625 1.131 0.00 0.00 +0.055 C ENDBRANCH 8 30 BRANCH 7 36 ATOM 36 N LIG 1 3.149 -0.946 0.120 0.00 0.00 -0.299 N ATOM 37 H LIG 1 3.411 -1.787 -0.385 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 4.104 -0.048 0.526 0.00 0.00 +0.245 C ATOM 39 O LIG 1 3.885 0.830 1.351 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 5.458 -0.200 -0.072 0.00 0.00 +0.037 A ATOM 41 C LIG 1 6.562 0.267 0.653 0.00 0.00 +0.025 A ATOM 42 C LIG 1 7.862 0.156 0.132 0.00 0.00 +0.056 A ATOM 43 C LIG 1 8.036 -0.413 -1.139 0.00 0.00 +0.012 A ATOM 44 C LIG 1 6.936 -0.865 -1.871 0.00 0.00 +0.001 A ATOM 45 C LIG 1 5.648 -0.757 -1.342 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 9.039 0.674 0.922 0.00 0.00 +0.417 C ATOM 47 F LIG 1 10.240 0.235 0.451 0.00 0.00 -0.166 F ATOM 48 F LIG 1 8.997 0.304 2.232 0.00 0.00 -0.166 F ATOM 49 F LIG 1 9.110 2.033 0.917 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 7 36 BRANCH 1 51 ATOM 50 C LIG 1 -1.274 -3.723 -1.247 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -0.910 -3.643 0.230 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 8