REMARK Name = BDB026546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.050 -0.413 0.550 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.919 -0.815 1.784 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -2.124 -1.690 1.384 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -2.747 -2.326 2.633 0.00 0.00 +0.024 C ATOM 5 N LIG 1 -3.057 -0.990 0.473 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 -2.387 0.019 -0.374 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -0.952 -0.372 -0.717 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.457 1.030 0.740 0.00 0.00 +0.311 C ATOM 9 O LIG 1 -0.175 1.867 1.380 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 1.561 1.406 0.076 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 2.210 0.731 -0.249 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 1.034 -1.495 0.316 0.00 0.00 +0.073 C BRANCH 12 15 ATOM 13 C LIG 1 4.463 -0.411 0.989 0.00 0.00 +0.127 A ATOM 14 N LIG 1 3.261 -0.641 0.425 0.00 0.00 -0.237 NA ATOM 15 C LIG 1 2.313 -1.340 1.085 0.00 0.00 +0.047 A ATOM 16 C LIG 1 2.522 -1.845 2.348 0.00 0.00 +0.061 A ATOM 17 C LIG 1 3.750 -1.587 2.932 0.00 0.00 +0.128 A ATOM 18 F LIG 1 3.993 -2.042 4.166 0.00 0.00 -0.205 F ATOM 19 C LIG 1 4.731 -0.860 2.270 0.00 0.00 +0.082 A BRANCH 13 20 ATOM 20 N LIG 1 5.433 0.341 0.298 0.00 0.00 -0.283 N ATOM 21 H LIG 1 6.370 0.061 0.549 0.00 0.00 +0.155 HD BRANCH 20 27 ATOM 22 C LIG 1 6.451 2.701 -3.932 0.00 0.00 +0.065 C ATOM 23 C LIG 1 5.832 2.050 -2.758 0.00 0.00 +0.035 A ATOM 24 N LIG 1 4.480 1.946 -2.600 0.00 0.00 -0.280 N ATOM 25 H LIG 1 3.748 2.289 -3.210 0.00 0.00 +0.189 HD ATOM 26 N LIG 1 4.119 1.289 -1.494 0.00 0.00 -0.158 NA ATOM 27 C LIG 1 5.269 0.990 -0.881 0.00 0.00 +0.146 A ATOM 28 C LIG 1 6.372 1.458 -1.638 0.00 0.00 +0.068 A ENDBRANCH 20 27 ENDBRANCH 13 20 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 -4.249 -0.405 1.125 0.00 0.00 +0.122 C BRANCH 29 30 ATOM 30 C LIG 1 -5.286 0.113 0.152 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -5.786 1.415 0.275 0.00 0.00 +0.146 A ATOM 32 F LIG 1 -5.336 2.203 1.265 0.00 0.00 -0.204 F ATOM 33 C LIG 1 -6.745 1.898 -0.615 0.00 0.00 +0.076 A ATOM 34 CL LIG 1 -7.349 3.503 -0.472 0.00 0.00 -0.081 Cl ATOM 35 C LIG 1 -7.223 1.079 -1.639 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -6.747 -0.226 -1.765 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.791 -0.709 -0.870 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 8