REMARK Name = BDB058470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.099 1.607 -1.854 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -0.582 1.460 -2.594 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -1.938 0.847 4.442 0.00 0.00 +0.154 C ATOM 4 N LIG 1 -2.386 0.917 3.082 0.00 0.00 -0.295 N ATOM 5 C LIG 1 -1.562 1.115 1.968 0.00 0.00 +0.070 A ATOM 6 C LIG 1 -2.363 1.085 0.828 0.00 0.00 +0.072 A ATOM 7 C LIG 1 -1.835 1.236 -0.439 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -0.444 1.411 -0.564 0.00 0.00 +0.034 A ATOM 9 C LIG 1 0.348 1.470 0.608 0.00 0.00 +0.025 A ATOM 10 N LIG 1 -3.688 0.880 1.239 0.00 0.00 -0.292 N ATOM 11 C LIG 1 -0.203 1.312 1.888 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -3.716 0.745 2.645 0.00 0.00 +0.330 A ATOM 13 O LIG 1 -4.695 0.514 3.338 0.00 0.00 -0.246 OA BRANCH 10 14 ATOM 14 C LIG 1 -4.825 0.708 0.367 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 -4.982 -0.750 -0.073 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -6.114 -0.976 -1.090 0.00 0.00 +0.062 C ATOM 17 C LIG 1 -7.485 -0.571 -0.543 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -6.135 -2.447 -1.519 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 -5.837 -0.183 -2.248 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -6.541 -0.351 -2.899 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 1.405 1.329 -2.338 0.00 0.00 +0.147 A ATOM 22 C LIG 1 1.754 1.759 -3.610 0.00 0.00 +0.099 A ATOM 23 CL LIG 1 0.669 2.572 -4.667 0.00 0.00 -0.078 Cl ATOM 24 C LIG 1 3.039 1.486 -4.005 0.00 0.00 +0.137 A ATOM 25 N LIG 1 3.935 0.840 -3.234 0.00 0.00 -0.221 NA ATOM 26 C LIG 1 3.538 0.443 -2.014 0.00 0.00 +0.220 A ATOM 27 N LIG 1 2.298 0.685 -1.555 0.00 0.00 -0.198 NA BRANCH 26 28 ATOM 28 N LIG 1 4.436 -0.272 -1.210 0.00 0.00 -0.300 N ATOM 29 C LIG 1 4.064 -0.304 0.204 0.00 0.00 +0.108 C ATOM 30 C LIG 1 4.962 -1.277 0.966 0.00 0.00 +0.031 C ATOM 31 C LIG 1 6.443 -0.961 0.740 0.00 0.00 +0.096 C ATOM 32 C LIG 1 6.746 -0.968 -0.761 0.00 0.00 +0.031 C ATOM 33 C LIG 1 5.840 0.003 -1.517 0.00 0.00 +0.108 C BRANCH 31 34 ATOM 34 C LIG 1 7.325 -1.951 1.475 0.00 0.00 +0.393 C ATOM 35 F LIG 1 8.632 -1.652 1.301 0.00 0.00 -0.170 F ATOM 36 F LIG 1 7.079 -1.921 2.803 0.00 0.00 -0.170 F ATOM 37 F LIG 1 7.131 -3.216 1.048 0.00 0.00 -0.170 F ENDBRANCH 31 34 ENDBRANCH 26 28 ENDBRANCH 1 21 TORSDOF 8