REMARK Name = BDB010171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.849 -1.406 0.002 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.464 -1.290 -0.019 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.295 -2.201 -0.731 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -1.622 -1.906 -0.667 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.726 -0.888 0.152 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.212 -3.237 -1.415 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 1.545 -3.317 -1.307 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.471 -0.438 0.531 0.00 0.00 -0.303 N ATOM 9 N LIG 1 2.365 -2.470 -0.644 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -2.865 -0.250 0.537 0.00 0.00 -0.292 N ATOM 11 C LIG 1 -3.980 -0.184 -0.450 0.00 0.00 +0.125 C ATOM 12 C LIG 1 -4.874 1.018 -0.063 0.00 0.00 +0.029 C ATOM 13 C LIG 1 -5.307 1.029 1.409 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -4.144 0.741 2.355 0.00 0.00 +0.019 C ATOM 15 C LIG 1 -3.332 -0.476 1.914 0.00 0.00 +0.108 C BRANCH 11 16 ATOM 16 C LIG 1 -4.779 -1.484 -0.637 0.00 0.00 +0.062 A ATOM 17 N LIG 1 -5.805 -1.758 0.213 0.00 0.00 -0.258 NA ATOM 18 C LIG 1 -6.494 -2.906 0.025 0.00 0.00 +0.111 A ATOM 19 C LIG 1 -6.221 -3.814 -0.981 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.176 -3.530 -1.848 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -4.449 -2.355 -1.678 0.00 0.00 +0.025 A ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 2.676 -0.482 0.640 0.00 0.00 -0.324 N ATOM 23 H LIG 1 2.395 0.453 0.361 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 4.589 -1.670 1.589 0.00 0.00 +0.028 C ATOM 25 C LIG 1 4.128 -0.687 0.508 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 4.852 0.660 0.714 0.00 0.00 +0.009 C ATOM 27 C LIG 1 6.373 0.706 0.388 0.00 0.00 +0.005 C ATOM 28 C LIG 1 6.007 1.224 -1.014 0.00 0.00 +0.001 C ATOM 29 C LIG 1 4.676 1.715 -0.418 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 2.230 -4.459 -2.011 0.00 0.00 +0.375 C ATOM 31 O LIG 1 3.429 -4.685 -2.040 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 1.377 -5.284 -2.662 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 1.958 -5.964 -3.058 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 -0.192 0.721 1.367 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 0.317 1.923 0.598 0.00 0.00 -0.028 A ATOM 36 C LIG 1 1.288 2.748 1.186 0.00 0.00 +0.006 A ATOM 37 C LIG 1 1.763 3.880 0.519 0.00 0.00 +0.013 A ATOM 38 C LIG 1 1.265 4.224 -0.744 0.00 0.00 +0.055 A ATOM 39 C LIG 1 0.281 3.412 -1.325 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -0.198 2.283 -0.655 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 1.803 5.430 -1.475 0.00 0.00 +0.417 C ATOM 42 F LIG 1 2.099 6.467 -0.641 0.00 0.00 -0.166 F ATOM 43 F LIG 1 0.938 5.932 -2.399 0.00 0.00 -0.166 F ATOM 44 F LIG 1 2.953 5.153 -2.149 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 10