REMARK Name = BDB017426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.274 0.566 2.148 0.00 0.00 +0.097 C ENDROOT BRANCH 1 3 ATOM 2 O LIG 1 -2.642 0.832 2.223 0.00 0.00 -0.275 OA ATOM 3 C LIG 1 -1.668 0.505 1.550 0.00 0.00 +0.217 C ATOM 4 N LIG 1 -1.681 0.100 0.231 0.00 0.00 -0.285 N ATOM 5 H LIG 1 -0.770 -0.046 -0.213 0.00 0.00 +0.155 HD BRANCH 4 6 ATOM 6 C LIG 1 -2.803 -0.069 -0.607 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -4.126 0.073 -0.170 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -5.154 -0.116 -1.083 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -6.625 -0.048 -0.979 0.00 0.00 +0.048 C ATOM 10 C LIG 1 -7.162 -0.348 -2.360 0.00 0.00 +0.249 C ATOM 11 N LIG 1 -6.039 -0.581 -3.141 0.00 0.00 -0.281 N ATOM 12 H LIG 1 -6.104 -0.803 -4.122 0.00 0.00 +0.155 HD ATOM 13 O LIG 1 -8.309 -0.378 -2.754 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -7.265 0.251 0.163 0.00 0.00 +0.041 C ATOM 15 C LIG 1 -4.868 -0.444 -2.409 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -3.580 -0.597 -2.873 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -2.542 -0.407 -1.955 0.00 0.00 +0.025 A BRANCH 14 18 ATOM 18 C LIG 1 -8.666 0.311 0.352 0.00 0.00 +0.059 A ATOM 19 N LIG 1 -9.146 1.092 1.380 0.00 0.00 -0.345 N ATOM 20 H LIG 1 -8.597 1.660 2.009 0.00 0.00 +0.167 HD ATOM 21 C LIG 1 -10.507 0.982 1.401 0.00 0.00 +0.196 A ATOM 22 N LIG 1 -10.936 0.174 0.464 0.00 0.00 -0.244 NA ATOM 23 C LIG 1 -9.805 -0.244 -0.197 0.00 0.00 +0.138 A ENDBRANCH 14 18 ENDBRANCH 4 6 ENDBRANCH 1 3 BRANCH 1 24 ATOM 24 C LIG 1 0.325 1.969 2.058 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 0.751 2.400 0.656 0.00 0.00 +0.105 C BRANCH 25 26 ATOM 26 N LIG 1 1.924 1.689 0.188 0.00 0.00 -0.311 N ATOM 27 H LIG 1 2.841 2.062 0.441 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 1.880 0.563 -0.590 0.00 0.00 +0.249 C ATOM 29 O LIG 1 0.817 0.035 -0.919 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 3.201 -0.002 -1.003 0.00 0.00 +0.101 A ATOM 31 C LIG 1 4.522 0.584 -0.601 0.00 0.00 +0.264 A ATOM 32 O LIG 1 4.563 1.585 0.116 0.00 0.00 -0.267 OA ATOM 33 N LIG 1 5.667 -0.063 -1.079 0.00 0.00 -0.310 N ATOM 34 C LIG 1 5.594 -1.197 -1.871 0.00 0.00 +0.089 A ATOM 35 C LIG 1 4.416 -1.719 -2.223 0.00 0.00 +0.019 A ATOM 36 C LIG 1 3.193 -1.102 -1.778 0.00 0.00 +0.020 A BRANCH 33 37 ATOM 37 C LIG 1 6.980 0.458 -0.699 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 7.558 -0.263 0.499 0.00 0.00 -0.025 A ATOM 39 C LIG 1 8.498 -1.291 0.330 0.00 0.00 +0.046 A ATOM 40 C LIG 1 9.007 -1.960 1.440 0.00 0.00 +0.159 A ATOM 41 F LIG 1 9.904 -2.939 1.259 0.00 0.00 -0.202 F ATOM 42 C LIG 1 8.591 -1.619 2.721 0.00 0.00 +0.158 A ATOM 43 F LIG 1 9.083 -2.267 3.786 0.00 0.00 -0.202 F ATOM 44 C LIG 1 7.659 -0.606 2.909 0.00 0.00 +0.041 A ATOM 45 C LIG 1 7.142 0.071 1.800 0.00 0.00 +0.008 A ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 28 30 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9