REMARK Name = BDB010143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.970 -0.918 0.985 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.651 -0.503 1.136 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.124 -1.011 2.164 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.377 -0.473 2.165 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.420 0.318 1.121 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.301 -1.923 3.050 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.563 -2.308 2.818 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.204 0.345 0.465 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.392 -1.858 1.847 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.482 1.057 0.696 0.00 0.00 -0.296 N ATOM 11 C LIG 1 3.305 0.407 -0.368 0.00 0.00 +0.144 C ATOM 12 C LIG 1 4.682 -0.060 0.170 0.00 0.00 +0.166 C ATOM 13 O LIG 1 5.468 1.034 0.687 0.00 0.00 -0.369 OA ATOM 14 C LIG 1 4.670 2.090 1.243 0.00 0.00 +0.179 C ATOM 15 C LIG 1 3.324 1.604 1.795 0.00 0.00 +0.136 C BRANCH 12 16 ATOM 16 C LIG 1 5.464 -0.767 -0.920 0.00 0.00 -0.017 A ATOM 17 C LIG 1 6.259 -0.055 -1.831 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.943 -0.719 -2.850 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.838 -2.103 -2.974 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.051 -2.824 -2.079 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.366 -2.161 -1.059 0.00 0.00 +0.006 A ENDBRANCH 12 16 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 -2.804 -0.394 0.012 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -2.729 0.620 0.022 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 -5.021 -0.799 1.134 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -4.202 -0.813 -0.155 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 -4.401 -2.119 -0.930 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -3.682 -3.458 -0.590 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -3.700 -3.758 -2.105 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -3.723 -2.230 -2.327 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 -2.149 -3.353 3.731 0.00 0.00 +0.375 C ATOM 31 O LIG 1 -3.277 -3.819 3.680 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 -1.289 -3.781 4.684 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 -1.803 -4.444 5.189 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 -0.083 1.081 -0.759 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 -0.895 2.338 -0.535 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -0.623 3.222 0.519 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -1.376 4.388 0.685 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -2.411 4.703 -0.205 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -2.663 3.838 -1.279 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -1.910 2.673 -1.445 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -3.208 5.974 -0.041 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -4.497 5.852 -0.468 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.285 6.396 1.252 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.678 7.012 -0.744 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 10