REMARK Name = BDB004226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.019 1.883 0.126 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.959 2.819 -0.598 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -2.404 2.496 -0.216 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -2.702 1.062 -0.342 0.00 0.00 -0.330 N ATOM 5 C LIG 1 -1.660 0.212 -0.913 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -0.326 0.415 -0.186 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.050 0.727 -0.515 0.00 0.00 +0.030 A ATOM 8 C LIG 1 -5.053 1.380 0.221 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -6.410 1.054 0.090 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -6.825 0.050 -0.789 0.00 0.00 -0.039 A ATOM 11 C LIG 1 -5.838 -0.608 -1.533 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -4.482 -0.277 -1.391 0.00 0.00 +0.023 A BRANCH 10 13 ATOM 13 C LIG 1 -8.287 -0.370 -0.942 0.00 0.00 +0.063 C ATOM 14 C LIG 1 -8.776 -1.432 0.079 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -9.108 -0.740 1.404 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -10.173 0.210 1.267 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -10.109 1.020 0.165 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -11.004 2.092 0.160 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -11.026 2.965 -0.923 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -10.171 2.781 -2.002 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -9.284 1.704 -2.003 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -9.249 0.807 -0.921 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -7.889 -2.660 0.201 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -8.131 -3.766 -0.630 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.327 -4.905 -0.558 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.264 -4.952 0.340 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.006 -3.861 1.165 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.811 -2.723 1.097 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -11.883 4.026 -0.965 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -12.413 4.024 -0.150 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 C LIG 1 1.480 2.273 -0.205 0.00 0.00 +0.088 C BRANCH 31 35 ATOM 32 N LIG 1 5.166 0.518 0.407 0.00 0.00 -0.325 N ATOM 33 C LIG 1 4.874 1.851 -0.143 0.00 0.00 +0.120 C ATOM 34 C LIG 1 3.753 2.560 0.653 0.00 0.00 +0.103 C ATOM 35 N LIG 1 2.477 1.820 0.779 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 2.717 0.361 0.748 0.00 0.00 +0.103 C ATOM 37 C LIG 1 4.115 -0.079 1.249 0.00 0.00 +0.120 C BRANCH 32 42 ATOM 38 C LIG 1 9.133 -1.064 0.210 0.00 0.00 +0.031 A ATOM 39 C LIG 1 8.241 -1.475 1.202 0.00 0.00 +0.063 A ATOM 40 C LIG 1 6.943 -0.955 1.279 0.00 0.00 +0.146 A ATOM 41 F LIG 1 6.181 -1.391 2.296 0.00 0.00 -0.203 F ATOM 42 C LIG 1 6.450 -0.009 0.364 0.00 0.00 +0.066 A ATOM 43 C LIG 1 7.346 0.362 -0.649 0.00 0.00 +0.028 A ATOM 44 C LIG 1 8.650 -0.161 -0.734 0.00 0.00 +0.025 A BRANCH 38 45 ATOM 45 N LIG 1 10.387 -1.677 0.152 0.00 0.00 -0.333 N ATOM 46 H LIG 1 10.702 -1.946 1.081 0.00 0.00 +0.147 HD BRANCH 45 53 ATOM 47 O LIG 1 14.846 -0.941 1.629 0.00 0.00 -0.275 OA ATOM 48 C LIG 1 13.795 -1.056 1.007 0.00 0.00 +0.219 C ATOM 49 N LIG 1 12.980 0.024 0.794 0.00 0.00 -0.255 N ATOM 50 H LIG 1 13.368 0.905 1.105 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 12.050 0.137 -0.211 0.00 0.00 +0.239 C ATOM 52 O LIG 1 11.738 1.241 -0.654 0.00 0.00 -0.273 OA ATOM 53 C LIG 1 11.452 -1.175 -0.732 0.00 0.00 +0.158 C ATOM 54 C LIG 1 12.566 -2.219 -0.844 0.00 0.00 +0.041 C ATOM 55 C LIG 1 13.323 -2.383 0.466 0.00 0.00 +0.098 C ENDBRANCH 45 53 ENDBRANCH 38 45 ENDBRANCH 32 42 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 9