REMARK Name = BDB044476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.824 -0.420 0.472 0.00 0.00 +0.150 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.474 -1.094 0.400 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -0.458 -2.086 0.194 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.615 -0.389 0.091 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.643 0.839 0.009 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.873 -1.251 -0.113 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -4.037 -0.367 -0.087 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.845 0.626 -0.220 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.244 -0.767 0.431 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.447 -1.918 0.819 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.317 0.333 0.545 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -7.602 -0.356 0.635 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -7.634 -1.194 1.205 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.492 -0.362 -0.392 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -8.460 0.389 -1.354 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -9.405 -1.331 -0.161 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -10.487 -1.570 -1.096 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -11.394 -0.341 -1.231 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -11.299 -2.711 -0.464 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.951 -2.041 -2.452 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.090 1.185 1.802 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -5.107 2.312 1.593 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -5.466 3.428 0.825 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -4.552 4.458 0.601 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.270 4.381 1.143 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.906 3.280 1.913 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.820 2.251 2.144 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -2.818 -2.123 -1.374 0.00 0.00 +0.082 C BRANCH 28 29 ATOM 29 C LIG 1 -2.530 -1.337 -2.657 0.00 0.00 +0.222 C ATOM 30 N LIG 1 -2.844 -2.195 -3.833 0.00 0.00 -0.264 NA ATOM 31 C LIG 1 -1.750 -2.186 -4.505 0.00 0.00 +0.126 C ATOM 32 C LIG 1 -0.692 -1.431 -3.822 0.00 0.00 +0.126 C ATOM 33 N LIG 1 -1.096 -0.944 -2.704 0.00 0.00 -0.264 NA ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 1.591 -0.840 -0.779 0.00 0.00 +0.231 C ATOM 35 O LIG 1 1.685 -2.037 -1.091 0.00 0.00 -0.289 OA BRANCH 34 36 ATOM 36 C LIG 1 2.251 0.271 -1.585 0.00 0.00 +0.381 C ATOM 37 F LIG 1 1.372 1.282 -1.859 0.00 0.00 -0.187 F ATOM 38 F LIG 1 2.641 -0.191 -2.822 0.00 0.00 -0.187 F BRANCH 36 41 ATOM 39 N LIG 1 4.694 0.544 -1.375 0.00 0.00 -0.298 N ATOM 40 H LIG 1 4.748 0.066 -2.276 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 3.466 0.812 -0.812 0.00 0.00 +0.291 C ATOM 42 O LIG 1 3.361 1.414 0.257 0.00 0.00 -0.269 OA BRANCH 39 43 ATOM 43 C LIG 1 5.960 0.897 -0.728 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 7.033 0.927 -1.838 0.00 0.00 +0.234 C ATOM 45 N LIG 1 8.121 1.726 -1.581 0.00 0.00 -0.308 N ATOM 46 H LIG 1 8.260 2.098 -0.651 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.915 0.268 -2.870 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 9.315 1.655 -2.401 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 10.284 0.645 -1.828 0.00 0.00 +0.058 A ATOM 50 N LIG 1 10.954 1.006 -0.701 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 11.787 0.090 -0.156 0.00 0.00 +0.111 A ATOM 52 C LIG 1 11.977 -1.181 -0.671 0.00 0.00 +0.020 A ATOM 53 C LIG 1 11.270 -1.541 -1.813 0.00 0.00 +0.003 A ATOM 54 C LIG 1 10.406 -0.620 -2.400 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 6.286 -0.099 0.418 0.00 0.00 +0.015 C ATOM 56 C LIG 1 6.591 -1.510 -0.110 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 7.162 1.668 2.066 0.00 0.00 +0.004 C ATOM 58 C LIG 1 7.423 0.344 1.359 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 36 41 ENDBRANCH 34 36 ENDBRANCH 1 34 BRANCH 1 59 ATOM 59 C LIG 1 1.588 -0.863 1.729 0.00 0.00 +0.065 C BRANCH 59 60 ATOM 60 C LIG 1 0.999 -0.263 2.985 0.00 0.00 -0.045 A ATOM 61 C LIG 1 0.131 -1.009 3.794 0.00 0.00 +0.004 A ATOM 62 C LIG 1 -0.445 -0.434 4.929 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -0.162 0.889 5.263 0.00 0.00 +0.000 A ATOM 64 C LIG 1 0.702 1.638 4.465 0.00 0.00 +0.000 A ATOM 65 C LIG 1 1.282 1.065 3.332 0.00 0.00 +0.004 A ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 22