REMARK Name = BDB038357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.335 0.335 -1.577 0.00 0.00 -0.015 A ATOM 2 C LIG 1 -0.041 0.319 -1.016 0.00 0.00 +0.032 A ATOM 3 C LIG 1 1.069 -0.215 -1.693 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.865 -0.696 -2.989 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.401 -0.662 -3.581 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.492 -0.157 -2.879 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.341 -0.270 -1.059 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.525 -0.767 -1.611 0.00 0.00 +0.251 C ATOM 9 O LIG 1 3.765 -1.234 -2.709 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 4.563 -0.643 -0.579 0.00 0.00 +0.042 A ATOM 11 C LIG 1 5.897 -0.998 -0.652 0.00 0.00 +0.013 A ATOM 12 C LIG 1 6.683 -0.784 0.479 0.00 0.00 +0.001 A ATOM 13 C LIG 1 6.122 -0.226 1.643 0.00 0.00 +0.013 A ATOM 14 C LIG 1 4.763 0.138 1.701 0.00 0.00 +0.060 A ATOM 15 C LIG 1 3.993 -0.089 0.562 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.542 0.174 0.318 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 4.161 0.717 2.955 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.433 -0.199 3.647 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.090 1.198 3.826 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.319 1.755 2.699 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 22 ATOM 21 C LIG 1 -2.821 0.374 0.491 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -2.492 0.842 -0.807 0.00 0.00 -0.007 A ATOM 23 C LIG 1 -3.303 1.847 -1.371 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -4.387 2.386 -0.672 0.00 0.00 +0.013 A ATOM 25 C LIG 1 -4.678 1.947 0.621 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -3.901 0.938 1.195 0.00 0.00 +0.025 A BRANCH 21 29 ATOM 27 C LIG 1 -2.619 -2.664 -0.291 0.00 0.00 +0.152 C ATOM 28 N LIG 1 -1.961 -1.990 0.796 0.00 0.00 -0.317 N ATOM 29 C LIG 1 -2.057 -0.673 1.169 0.00 0.00 +0.164 A ATOM 30 N LIG 1 -1.331 -0.501 2.259 0.00 0.00 -0.129 NA ATOM 31 N LIG 1 -0.725 -1.694 2.572 0.00 0.00 -0.138 NA ATOM 32 C LIG 1 -1.114 -2.579 1.686 0.00 0.00 +0.225 A ENDBRANCH 21 29 BRANCH 25 33 ATOM 33 C LIG 1 -5.829 2.559 1.335 0.00 0.00 +0.242 C ATOM 34 O LIG 1 -6.736 3.114 0.728 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 -5.822 2.511 2.701 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -4.980 2.326 3.229 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -6.545 3.047 3.164 0.00 0.00 +0.145 HD ENDBRANCH 25 33 ENDBRANCH 1 22 TORSDOF 5