REMARK Name = BDB048526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.082 -0.634 0.127 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -4.457 -1.832 -0.523 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -3.470 -2.779 -0.813 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.136 -2.541 -0.468 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.748 -1.350 0.169 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -2.745 -0.401 0.459 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -5.819 -2.016 -0.871 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -6.035 -1.851 -2.329 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -7.470 -2.280 -2.709 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -7.807 -3.683 -2.379 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -7.851 -4.527 -3.570 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.877 -4.246 -1.375 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -6.447 -3.230 -0.292 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 -0.338 -1.105 0.527 0.00 0.00 -0.018 A ATOM 15 C LIG 1 0.697 -1.317 -0.395 0.00 0.00 +0.010 A ATOM 16 C LIG 1 2.039 -1.087 -0.056 0.00 0.00 +0.024 A ATOM 17 C LIG 1 2.379 -0.635 1.217 0.00 0.00 +0.033 A ATOM 18 C LIG 1 1.356 -0.417 2.145 0.00 0.00 +0.024 A ATOM 19 C LIG 1 0.018 -0.650 1.805 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 3.698 -0.372 1.638 0.00 0.00 -0.285 N ATOM 21 H LIG 1 3.797 -0.028 2.585 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 4.866 -0.533 0.910 0.00 0.00 +0.217 C ATOM 23 O LIG 1 4.963 -0.963 -0.233 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 6.084 -0.111 1.720 0.00 0.00 +0.097 C BRANCH 24 25 ATOM 25 C LIG 1 7.391 -0.172 0.933 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 C LIG 1 7.482 0.921 -0.132 0.00 0.00 +0.108 C BRANCH 26 27 ATOM 27 N LIG 1 8.763 0.904 -0.798 0.00 0.00 -0.281 N ATOM 28 H LIG 1 8.898 0.341 -1.626 0.00 0.00 +0.152 HD ATOM 29 C LIG 1 9.874 1.500 -0.286 0.00 0.00 +0.401 C ATOM 30 O LIG 1 9.908 2.147 0.749 0.00 0.00 -0.226 OA BRANCH 29 31 ATOM 31 O LIG 1 10.918 1.248 -1.107 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 12.238 1.770 -0.809 0.00 0.00 +0.107 C ATOM 33 C LIG 1 12.782 1.193 0.503 0.00 0.00 +0.055 C ATOM 34 C LIG 1 12.245 3.302 -0.808 0.00 0.00 +0.055 C ATOM 35 C LIG 1 13.123 1.276 -1.964 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 37 ATOM 36 C LIG 1 -5.088 1.469 1.057 0.00 0.00 +0.250 C ATOM 37 N LIG 1 -5.137 0.258 0.411 0.00 0.00 -0.280 N ATOM 38 H LIG 1 -6.032 -0.104 0.088 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 -4.098 2.017 1.529 0.00 0.00 -0.270 OA BRANCH 36 44 ATOM 40 C LIG 1 -9.673 3.122 -0.469 0.00 0.00 +0.048 C ATOM 41 C LIG 1 -8.602 2.911 0.565 0.00 0.00 +0.006 A ATOM 42 C LIG 1 -7.363 2.317 0.256 0.00 0.00 +0.059 A ATOM 43 CL LIG 1 -7.037 1.865 -1.388 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 -6.405 2.126 1.267 0.00 0.00 +0.057 A ATOM 45 C LIG 1 -6.663 2.570 2.576 0.00 0.00 +0.040 A ATOM 46 C LIG 1 -7.858 3.213 2.888 0.00 0.00 +0.061 A ATOM 47 C LIG 1 -8.830 3.329 1.884 0.00 0.00 +0.148 A ATOM 48 F LIG 1 -10.009 3.891 2.202 0.00 0.00 -0.203 F BRANCH 46 49 ATOM 49 N LIG 1 -8.158 3.529 4.222 0.00 0.00 -0.356 N ATOM 50 H LIG 1 -7.352 3.774 4.788 0.00 0.00 +0.142 HD ATOM 51 H LIG 1 -8.918 4.202 4.307 0.00 0.00 +0.142 HD ENDBRANCH 46 49 ENDBRANCH 36 44 ENDBRANCH 1 37 TORSDOF 12