REMARK Name = BDB043515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.024 -1.642 0.357 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.353 -1.822 0.700 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.729 -1.218 1.423 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.480 -2.164 -0.635 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.341 -2.469 -0.176 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 2.014 -3.946 -0.510 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 2.002 -4.977 0.643 0.00 0.00 -0.009 C ATOM 8 C LIG 1 0.827 -4.820 1.615 0.00 0.00 +0.003 C ATOM 9 C LIG 1 0.810 -5.943 2.653 0.00 0.00 +0.000 C ATOM 10 C LIG 1 2.136 -6.025 3.405 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.320 -6.157 2.452 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.332 -5.037 1.411 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 2.603 -1.585 -1.445 0.00 0.00 +0.213 C BRANCH 13 14 ATOM 14 C LIG 1 3.688 -0.520 -1.175 0.00 0.00 +0.349 C ATOM 15 F LIG 1 3.682 0.372 -2.214 0.00 0.00 -0.192 F ATOM 16 F LIG 1 3.288 0.211 -0.083 0.00 0.00 -0.192 F BRANCH 14 17 ATOM 17 C LIG 1 5.103 -1.103 -0.939 0.00 0.00 +0.285 C ATOM 18 N LIG 1 6.182 -0.261 -0.847 0.00 0.00 -0.309 N ATOM 19 H LIG 1 7.053 -0.755 -0.676 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 5.328 -2.302 -0.744 0.00 0.00 -0.269 OA BRANCH 18 21 ATOM 21 C LIG 1 6.247 1.183 -1.033 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 5.843 1.970 0.231 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 N LIG 1 6.218 3.385 0.283 0.00 0.00 -0.297 NA ATOM 24 C LIG 1 5.639 4.210 -0.791 0.00 0.00 +0.112 C ATOM 25 C LIG 1 6.269 5.612 -0.780 0.00 0.00 +0.175 C ATOM 26 O LIG 1 7.673 5.594 -1.081 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.314 4.362 -0.737 0.00 0.00 +0.175 C ATOM 28 C LIG 1 7.660 3.631 0.449 0.00 0.00 +0.112 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 14 17 ENDBRANCH 13 14 BRANCH 13 29 ATOM 29 O LIG 1 2.894 -2.346 -2.629 0.00 0.00 -0.383 OA ATOM 30 H LIG 1 2.057 -2.756 -2.918 0.00 0.00 +0.210 HD ENDBRANCH 13 29 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 -0.771 -0.744 1.347 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 N LIG 1 -2.072 -0.409 0.764 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.863 -0.391 1.404 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -2.141 0.444 -0.318 0.00 0.00 +0.235 C ATOM 35 O LIG 1 -1.146 0.915 -0.871 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.553 0.718 -0.837 0.00 0.00 +0.196 C BRANCH 36 37 ATOM 37 N LIG 1 -3.744 2.188 -1.018 0.00 0.00 -0.165 NA ATOM 38 H LIG 1 -3.064 2.560 -1.690 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 S LIG 1 -3.778 3.127 0.350 0.00 0.00 +0.098 S ATOM 40 O LIG 1 -3.005 4.309 0.055 0.00 0.00 -0.141 OA ATOM 41 O LIG 1 -3.506 2.295 1.498 0.00 0.00 -0.141 OA BRANCH 39 42 ATOM 42 N LIG 1 -5.399 3.549 0.371 0.00 0.00 -0.162 NA ATOM 43 C LIG 1 -5.864 4.444 -0.729 0.00 0.00 +0.138 C ATOM 44 C LIG 1 -7.256 4.987 -0.389 0.00 0.00 +0.177 C ATOM 45 O LIG 1 -8.196 3.926 -0.160 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 -7.756 3.092 0.924 0.00 0.00 +0.177 C ATOM 47 C LIG 1 -6.388 2.467 0.626 0.00 0.00 +0.138 C ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 -3.661 -0.006 -2.201 0.00 0.00 +0.172 C BRANCH 48 49 ATOM 49 C LIG 1 -5.111 -0.185 -2.616 0.00 0.00 -0.017 A ATOM 50 C LIG 1 -5.811 -1.335 -2.211 0.00 0.00 +0.006 A ATOM 51 C LIG 1 -7.158 -1.502 -2.543 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -7.820 -0.523 -3.283 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -7.141 0.627 -3.683 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -5.796 0.798 -3.346 0.00 0.00 +0.006 A ENDBRANCH 48 49 BRANCH 48 55 ATOM 55 O LIG 1 -2.955 0.722 -3.219 0.00 0.00 -0.385 OA ATOM 56 H LIG 1 -2.004 0.666 -2.991 0.00 0.00 +0.210 HD ENDBRANCH 48 55 ENDBRANCH 36 48 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 57 ATOM 57 C LIG 1 -0.927 -1.498 2.683 0.00 0.00 +0.058 C BRANCH 57 59 ATOM 58 C LIG 1 -1.845 0.540 3.930 0.00 0.00 +0.004 C ATOM 59 C LIG 1 -1.549 -0.764 3.845 0.00 0.00 -0.032 C ENDBRANCH 57 59 ENDBRANCH 31 57 ENDBRANCH 1 31 TORSDOF 21