REMARK Name = BDB047741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.605 -0.364 2.271 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.266 -1.290 1.450 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.594 -1.837 0.353 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.285 -1.491 0.044 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.390 -0.580 0.866 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.719 -0.292 0.492 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.290 -0.854 -0.588 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.537 -1.690 -1.305 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.278 -2.047 -1.032 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.286 -0.015 1.978 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.784 1.246 4.029 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.324 0.134 3.327 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.485 0.578 1.307 0.00 0.00 -0.278 N ATOM 14 H LIG 1 2.532 0.218 2.252 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.602 1.209 0.875 0.00 0.00 +0.164 A ATOM 16 S LIG 1 4.902 1.470 1.984 0.00 0.00 -0.057 S ATOM 17 C LIG 1 5.815 2.235 0.749 0.00 0.00 +0.020 A ATOM 18 C LIG 1 5.047 2.307 -0.395 0.00 0.00 +0.124 A ATOM 19 N LIG 1 3.801 1.724 -0.318 0.00 0.00 -0.233 NA BRANCH 17 20 ATOM 20 C LIG 1 7.196 2.753 0.989 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 8.141 1.686 1.512 0.00 0.00 +0.222 C ATOM 22 N LIG 1 8.349 0.485 0.900 0.00 0.00 -0.283 N ATOM 23 H LIG 1 8.806 -0.158 1.538 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 8.726 1.866 2.589 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 8.012 -0.031 -0.365 0.00 0.00 +0.072 A ATOM 26 C LIG 1 7.830 0.719 -1.529 0.00 0.00 +0.179 A ATOM 27 F LIG 1 8.054 2.039 -1.548 0.00 0.00 -0.201 F ATOM 28 C LIG 1 7.498 0.095 -2.730 0.00 0.00 +0.160 A ATOM 29 F LIG 1 7.330 0.829 -3.839 0.00 0.00 -0.202 F ATOM 30 C LIG 1 7.363 -1.286 -2.805 0.00 0.00 +0.041 A ATOM 31 C LIG 1 7.584 -2.053 -1.666 0.00 0.00 +0.005 A ATOM 32 C LIG 1 7.918 -1.429 -0.458 0.00 0.00 +0.026 A ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 33 ATOM 33 O LIG 1 -3.555 -1.594 1.808 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 -4.400 -2.285 0.892 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 -4.918 -1.378 -0.228 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 -5.675 -0.163 0.329 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 -6.237 0.796 -0.630 0.00 0.00 -0.297 NA ATOM 38 C LIG 1 -7.323 0.342 -1.512 0.00 0.00 +0.082 C ATOM 39 C LIG 1 -6.639 -0.102 -2.804 0.00 0.00 +0.022 C ATOM 40 C LIG 1 -5.340 0.690 -2.853 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -5.239 1.406 -1.513 0.00 0.00 +0.085 C BRANCH 38 42 ATOM 42 C LIG 1 -8.329 -0.683 -0.968 0.00 0.00 +0.174 C BRANCH 42 43 ATOM 43 O LIG 1 -9.385 -0.906 -1.902 0.00 0.00 -0.393 OA ATOM 44 H LIG 1 -9.868 -0.067 -1.993 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 13