REMARK Name = BDB053846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.868 1.018 -1.425 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.709 0.916 -0.316 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -1.946 1.884 0.416 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.281 -0.458 0.029 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -3.584 -0.389 0.881 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -3.881 -1.763 1.543 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -3.063 -2.901 0.939 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -1.619 -2.668 0.995 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -1.255 -2.992 1.893 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -1.234 -1.263 0.803 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -4.782 0.075 0.037 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -5.187 -0.650 -1.101 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -6.269 -0.224 -1.869 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -6.623 -0.935 -2.949 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.973 0.919 -1.524 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -8.013 1.325 -2.265 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -6.604 1.651 -0.404 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -5.518 1.230 0.372 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -3.421 0.499 2.006 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -2.998 1.318 1.668 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 -0.580 -0.070 -2.334 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -1.635 -0.624 -3.261 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -0.482 0.137 -3.827 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 -0.043 2.226 -1.546 0.00 0.00 +0.145 C BRANCH 24 32 ATOM 25 N LIG 1 2.841 1.648 0.687 0.00 0.00 -0.342 N ATOM 26 C LIG 1 3.496 1.544 -0.524 0.00 0.00 +0.052 A ATOM 27 C LIG 1 2.539 1.750 -1.525 0.00 0.00 +0.040 A ATOM 28 C LIG 1 2.962 1.691 -2.868 0.00 0.00 +0.133 A ATOM 29 C LIG 1 4.294 1.428 -3.186 0.00 0.00 +0.039 A ATOM 30 C LIG 1 5.224 1.222 -2.173 0.00 0.00 +0.005 A ATOM 31 F LIG 1 2.089 1.889 -3.867 0.00 0.00 -0.205 F ATOM 32 C LIG 1 1.279 1.981 -0.881 0.00 0.00 -0.002 A ATOM 33 C LIG 1 4.843 1.277 -0.828 0.00 0.00 +0.026 A ATOM 34 C LIG 1 1.517 1.937 0.480 0.00 0.00 +0.092 A BRANCH 25 35 ATOM 35 C LIG 1 3.454 1.516 2.007 0.00 0.00 +0.157 C BRANCH 35 41 ATOM 36 C LIG 1 6.696 -1.899 3.773 0.00 0.00 +0.065 C ATOM 37 C LIG 1 5.350 -1.545 3.216 0.00 0.00 +0.039 A ATOM 38 N LIG 1 4.458 -2.550 3.065 0.00 0.00 -0.260 NA ATOM 39 C LIG 1 3.245 -2.232 2.567 0.00 0.00 +0.111 A ATOM 40 C LIG 1 2.869 -0.948 2.210 0.00 0.00 +0.025 A ATOM 41 C LIG 1 3.797 0.088 2.353 0.00 0.00 -0.025 A ATOM 42 C LIG 1 5.057 -0.225 2.878 0.00 0.00 +0.028 A ENDBRANCH 35 41 ENDBRANCH 25 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 8