REMARK Name = BDB003774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.716 -0.619 0.975 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -1.100 -1.004 1.826 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -4.561 2.964 -2.549 0.00 0.00 +0.152 C ATOM 4 N LIG 1 -4.950 1.869 -1.659 0.00 0.00 -0.307 N ATOM 5 C LIG 1 -3.903 1.152 -0.995 0.00 0.00 +0.106 A ATOM 6 C LIG 1 -4.020 0.512 0.237 0.00 0.00 +0.163 A ATOM 7 N LIG 1 -2.943 -0.044 0.856 0.00 0.00 -0.195 NA ATOM 8 C LIG 1 -1.745 -0.011 0.260 0.00 0.00 +0.221 A ATOM 9 N LIG 1 -1.542 0.571 -0.919 0.00 0.00 -0.220 NA ATOM 10 N LIG 1 -5.265 0.450 0.913 0.00 0.00 -0.326 N ATOM 11 C LIG 1 -5.120 0.203 2.351 0.00 0.00 +0.151 C ATOM 12 C LIG 1 -6.379 -0.130 0.272 0.00 0.00 +0.056 A ATOM 13 C LIG 1 -6.856 0.383 -0.940 0.00 0.00 +0.063 A ATOM 14 C LIG 1 -7.964 -0.208 -1.583 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -8.598 -1.322 -1.040 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -8.136 -1.847 0.157 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -7.045 -1.256 0.803 0.00 0.00 +0.026 A ATOM 18 C LIG 1 -2.614 1.138 -1.508 0.00 0.00 +0.144 A ATOM 19 C LIG 1 -6.324 1.616 -1.564 0.00 0.00 +0.261 A ATOM 20 O LIG 1 -7.158 2.353 -2.101 0.00 0.00 -0.267 OA ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 0.630 -0.880 0.705 0.00 0.00 +0.034 A ATOM 22 C LIG 1 1.410 -1.478 1.712 0.00 0.00 +0.036 A ATOM 23 C LIG 1 2.783 -1.748 1.540 0.00 0.00 +0.069 A ATOM 24 C LIG 1 3.377 -1.405 0.321 0.00 0.00 +0.049 A ATOM 25 C LIG 1 2.621 -0.818 -0.698 0.00 0.00 +0.015 A ATOM 26 C LIG 1 1.264 -0.550 -0.496 0.00 0.00 +0.024 A BRANCH 24 27 ATOM 27 C LIG 1 4.799 -1.709 0.065 0.00 0.00 +0.247 C ATOM 28 N LIG 1 5.679 -0.653 -0.153 0.00 0.00 -0.297 N ATOM 29 C LIG 1 5.357 0.754 0.109 0.00 0.00 +0.110 C ATOM 30 C LIG 1 6.587 1.539 0.539 0.00 0.00 +0.050 C ATOM 31 C LIG 1 7.680 1.477 -0.527 0.00 0.00 +0.118 C ATOM 32 C LIG 1 7.749 0.133 -1.257 0.00 0.00 +0.050 C ATOM 33 C LIG 1 7.068 -0.980 -0.470 0.00 0.00 +0.110 C ATOM 34 O LIG 1 5.125 -2.891 0.057 0.00 0.00 -0.270 OA BRANCH 31 35 ATOM 35 O LIG 1 8.939 1.776 0.075 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 9.140 1.080 0.726 0.00 0.00 +0.210 HD ENDBRANCH 31 35 ENDBRANCH 24 27 BRANCH 23 37 ATOM 37 C LIG 1 3.576 -2.391 2.647 0.00 0.00 +0.418 C ATOM 38 F LIG 1 4.795 -1.816 2.845 0.00 0.00 -0.166 F ATOM 39 F LIG 1 3.787 -3.720 2.464 0.00 0.00 -0.166 F ATOM 40 F LIG 1 2.944 -2.291 3.856 0.00 0.00 -0.166 F ENDBRANCH 23 37 ENDBRANCH 1 21 TORSDOF 5