REMARK Name = BDB016322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.375 -0.583 -0.860 0.00 0.00 +0.250 C ATOM 2 N LIG 1 0.844 -0.746 -0.225 0.00 0.00 -0.281 N ATOM 3 H LIG 1 0.814 -0.956 0.765 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -0.570 -0.182 -2.002 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 5 C LIG 1 -3.483 2.848 -2.212 0.00 0.00 +0.028 C ATOM 6 C LIG 1 -3.833 1.835 -1.118 0.00 0.00 +0.076 C ATOM 7 N LIG 1 -2.605 1.171 -0.705 0.00 0.00 -0.339 N ATOM 8 H LIG 1 -1.961 1.041 -1.499 0.00 0.00 +0.146 HD ATOM 9 C LIG 1 -2.685 -0.031 0.028 0.00 0.00 +0.061 A ATOM 10 C LIG 1 -3.744 -0.383 0.897 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -3.698 -1.616 1.586 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -2.616 -2.485 1.477 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.540 -2.130 0.683 0.00 0.00 +0.015 A ATOM 14 N LIG 1 -4.903 0.370 1.179 0.00 0.00 -0.284 N ATOM 15 H LIG 1 -5.598 -0.070 1.771 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -5.296 1.627 0.859 0.00 0.00 +0.219 C ATOM 17 O LIG 1 -6.392 2.014 1.278 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 -1.561 -0.911 -0.012 0.00 0.00 +0.060 A ATOM 19 C LIG 1 -4.416 2.550 0.080 0.00 0.00 +0.118 C ENDBRANCH 1 18 BRANCH 2 20 ATOM 20 C LIG 1 2.129 -0.558 -0.776 0.00 0.00 +0.037 A ATOM 21 C LIG 1 3.225 -0.697 0.092 0.00 0.00 +0.069 A ATOM 22 C LIG 1 4.533 -0.536 -0.372 0.00 0.00 +0.129 A ATOM 23 C LIG 1 4.744 -0.236 -1.719 0.00 0.00 +0.046 A ATOM 24 C LIG 1 3.665 -0.100 -2.590 0.00 0.00 +0.005 A ATOM 25 C LIG 1 2.361 -0.261 -2.119 0.00 0.00 +0.023 A BRANCH 22 26 ATOM 26 O LIG 1 5.677 -0.641 0.368 0.00 0.00 -0.428 OA BRANCH 26 27 ATOM 27 C LIG 1 5.571 -0.954 1.758 0.00 0.00 +0.463 C ATOM 28 F LIG 1 4.831 0.014 2.366 0.00 0.00 -0.158 F ATOM 29 F LIG 1 4.911 -2.131 1.910 0.00 0.00 -0.158 F BRANCH 27 30 ATOM 30 C LIG 1 6.958 -1.017 2.396 0.00 0.00 +0.453 C ATOM 31 F LIG 1 6.876 -1.294 3.725 0.00 0.00 -0.198 F ATOM 32 F LIG 1 7.711 -2.008 1.846 0.00 0.00 -0.198 F ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 2 20 TORSDOF 5