REMARK Name = BDB038399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.323 -0.709 -0.697 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.637 -2.005 -0.881 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -2.877 -2.362 -1.291 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -3.856 -1.400 -1.518 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.564 -0.047 -1.332 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.260 0.287 -0.945 0.00 0.00 +0.052 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.285 -0.068 1.435 0.00 0.00 -0.032 A ATOM 8 C LIG 1 3.945 1.306 1.454 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.684 1.768 1.024 0.00 0.00 +0.061 A ATOM 10 C LIG 1 1.771 0.813 0.586 0.00 0.00 -0.006 A ATOM 11 C LIG 1 0.370 0.980 0.089 0.00 0.00 +0.151 C ATOM 12 N LIG 1 -0.037 -0.380 -0.221 0.00 0.00 -0.248 N ATOM 13 C LIG 1 0.965 -1.305 0.062 0.00 0.00 +0.253 C ATOM 14 O LIG 1 1.014 -2.516 -0.043 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 2.110 -0.536 0.569 0.00 0.00 +0.043 A ATOM 16 C LIG 1 3.344 -1.003 0.981 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 2.332 3.232 1.071 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.420 4.046 1.147 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.641 3.637 -0.031 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.552 3.540 2.140 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 5.654 -0.525 1.886 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.527 -0.925 0.784 0.00 0.00 -0.310 NA ATOM 23 H LIG 1 6.040 -1.589 0.185 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 7.001 0.215 -0.015 0.00 0.00 +0.109 C BRANCH 24 25 ATOM 25 C LIG 1 8.020 -0.213 -1.087 0.00 0.00 +0.174 C BRANCH 25 27 ATOM 26 C LIG 1 9.614 -1.324 0.292 0.00 0.00 +0.194 C ATOM 27 O LIG 1 9.368 -0.258 -0.615 0.00 0.00 -0.382 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 5 28 ATOM 28 C LIG 1 -4.601 0.992 -1.509 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -4.911 1.944 -0.504 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -5.877 2.937 -0.744 0.00 0.00 +0.031 A ATOM 31 C LIG 1 -6.564 2.984 -1.960 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -6.280 2.041 -2.948 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -5.308 1.060 -2.725 0.00 0.00 +0.010 A BRANCH 29 34 ATOM 34 C LIG 1 -4.229 1.959 0.789 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -4.390 1.051 1.806 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -5.295 -0.065 1.867 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -3.507 1.408 2.779 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -2.848 2.477 2.402 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -3.312 2.834 1.159 0.00 0.00 -0.129 NA ENDBRANCH 29 34 BRANCH 31 40 ATOM 40 C LIG 1 -7.554 3.994 -2.190 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -8.366 4.803 -2.377 0.00 0.00 -0.191 NA ENDBRANCH 31 40 ENDBRANCH 5 28 BRANCH 3 42 ATOM 42 C LIG 1 -3.176 -3.829 -1.492 0.00 0.00 +0.038 C ATOM 43 C LIG 1 -2.640 -4.849 -0.515 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -4.108 -4.548 -0.544 0.00 0.00 +0.010 C ENDBRANCH 3 42 TORSDOF 11