REMARK Name = BDB010936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.911 0.601 -0.224 0.00 0.00 -0.281 N ATOM 2 H LIG 1 1.032 0.123 0.662 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.396 0.855 -0.596 0.00 0.00 +0.252 C ATOM 4 O LIG 1 -0.746 1.398 -1.640 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.466 0.425 0.373 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -1.259 -0.410 1.489 0.00 0.00 +0.141 A ATOM 7 O LIG 1 0.017 -0.851 1.757 0.00 0.00 -0.491 OA ATOM 8 C LIG 1 0.112 -1.967 2.653 0.00 0.00 +0.235 C ATOM 9 C LIG 1 -0.683 -1.718 3.914 0.00 0.00 +0.121 C ATOM 10 C LIG 1 -2.142 -1.652 3.512 0.00 0.00 +0.280 C ATOM 11 F LIG 1 -2.560 -2.927 3.250 0.00 0.00 -0.200 F ATOM 12 F LIG 1 -2.858 -1.253 4.604 0.00 0.00 -0.200 F ATOM 13 C LIG 1 -2.338 -0.754 2.322 0.00 0.00 +0.063 A ATOM 14 C LIG 1 -3.628 -0.289 2.020 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -3.854 0.539 0.917 0.00 0.00 -0.032 A ATOM 16 C LIG 1 -2.768 0.886 0.104 0.00 0.00 +0.021 A BRANCH 15 17 ATOM 17 C LIG 1 -5.250 1.030 0.591 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 -6.102 -0.013 -0.001 0.00 0.00 -0.298 NA ATOM 19 C LIG 1 -7.525 0.352 -0.012 0.00 0.00 +0.088 C ATOM 20 C LIG 1 -8.086 0.878 -1.349 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.611 2.302 -1.660 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -7.775 -0.082 -2.514 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -6.705 -1.116 -2.160 0.00 0.00 +0.016 C ATOM 24 C LIG 1 -5.605 -0.486 -1.304 0.00 0.00 +0.085 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 3 5 BRANCH 1 27 ATOM 25 C LIG 1 4.561 0.740 -0.966 0.00 0.00 -0.032 A ATOM 26 C LIG 1 3.307 0.497 -0.361 0.00 0.00 +0.028 A ATOM 27 C LIG 1 2.090 0.911 -0.932 0.00 0.00 +0.034 A ATOM 28 C LIG 1 2.115 1.596 -2.143 0.00 0.00 +0.023 A ATOM 29 C LIG 1 3.330 1.867 -2.768 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.526 1.449 -2.185 0.00 0.00 +0.005 A BRANCH 25 34 ATOM 31 C LIG 1 7.180 1.172 2.847 0.00 0.00 +0.007 C ATOM 32 C LIG 1 6.259 1.053 1.648 0.00 0.00 -0.012 C ATOM 33 C LIG 1 6.016 -0.375 1.100 0.00 0.00 +0.022 C ATOM 34 C LIG 1 5.967 0.248 -0.341 0.00 0.00 +0.056 C ATOM 35 C LIG 1 6.867 1.392 0.263 0.00 0.00 +0.022 C BRANCH 34 36 ATOM 36 C LIG 1 6.729 -0.664 -1.386 0.00 0.00 +0.144 A ATOM 37 N LIG 1 6.288 -1.835 -1.941 0.00 0.00 -0.320 N ATOM 38 C LIG 1 5.046 -2.516 -1.692 0.00 0.00 +0.151 C ATOM 39 C LIG 1 7.269 -2.244 -2.791 0.00 0.00 +0.224 A ATOM 40 N LIG 1 8.249 -1.367 -2.784 0.00 0.00 -0.138 NA ATOM 41 N LIG 1 7.912 -0.378 -1.892 0.00 0.00 -0.134 NA ENDBRANCH 34 36 ENDBRANCH 25 34 ENDBRANCH 1 27 TORSDOF 6