REMARK Name = BDB038599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.173 0.922 0.340 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.806 1.156 0.145 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.875 0.694 1.067 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.274 0.060 2.185 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.589 -0.141 2.430 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.554 0.269 1.515 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.494 0.855 0.830 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.516 0.468 1.709 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.484 -0.016 2.826 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.789 0.762 1.037 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.515 1.302 -0.214 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.546 1.662 -1.062 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.861 1.470 -0.619 0.00 0.00 +0.005 A ATOM 14 C LIG 1 4.139 0.925 0.658 0.00 0.00 -0.033 A ATOM 15 C LIG 1 3.078 0.561 1.499 0.00 0.00 +0.018 A ATOM 16 C LIG 1 0.040 1.387 -0.413 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.570 0.725 1.101 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 6.209 -0.332 0.312 0.00 0.00 -0.312 NA ATOM 19 H LIG 1 5.646 -1.177 0.411 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 7.571 -0.584 0.778 0.00 0.00 +0.085 C BRANCH 20 21 ATOM 21 C LIG 1 8.320 -1.542 -0.145 0.00 0.00 +0.014 C ATOM 22 C LIG 1 8.366 -1.240 -1.666 0.00 0.00 +0.080 C ATOM 23 C LIG 1 8.371 -2.769 -1.900 0.00 0.00 +0.250 C ATOM 24 F LIG 1 7.648 -3.209 -2.953 0.00 0.00 -0.206 F ATOM 25 F LIG 1 9.598 -3.333 -2.006 0.00 0.00 -0.206 F ATOM 26 C LIG 1 7.699 -2.915 -0.513 0.00 0.00 +0.080 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 -5.080 0.985 -2.038 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.175 1.335 -0.667 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -6.267 2.130 -0.263 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -7.226 2.573 -1.180 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -7.113 2.237 -2.529 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -6.041 1.449 -2.954 0.00 0.00 +0.031 A BRANCH 27 35 ATOM 33 C LIG 1 -4.570 -2.080 -1.584 0.00 0.00 +0.152 C ATOM 34 N LIG 1 -3.759 -1.158 -2.332 0.00 0.00 -0.317 N ATOM 35 C LIG 1 -3.981 0.177 -2.565 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -3.005 0.629 -3.331 0.00 0.00 -0.129 NA ATOM 37 N LIG 1 -2.125 -0.400 -3.568 0.00 0.00 -0.138 NA ATOM 38 C LIG 1 -2.595 -1.467 -2.967 0.00 0.00 +0.225 A ENDBRANCH 27 35 BRANCH 31 39 ATOM 39 C LIG 1 -8.090 2.696 -3.471 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -8.890 3.061 -4.228 0.00 0.00 -0.191 NA ENDBRANCH 31 39 ENDBRANCH 1 28 BRANCH 5 41 ATOM 41 C LIG 1 -3.985 -0.851 3.702 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -4.718 -0.100 4.791 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -3.291 -0.510 5.001 0.00 0.00 +0.010 C ENDBRANCH 5 41 TORSDOF 9