REMARK Name = BDB019648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.520 -1.112 1.472 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -0.735 -2.301 0.856 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -1.950 -2.531 0.314 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -2.971 -1.580 0.366 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -2.747 -0.358 1.009 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.490 -0.123 1.573 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.126 -3.832 -0.349 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -1.823 -5.061 0.268 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -1.274 -5.138 1.667 0.00 0.00 +0.066 C ATOM 10 N LIG 1 -2.004 -6.267 -0.342 0.00 0.00 -0.224 NA ATOM 11 C LIG 1 -2.480 -6.266 -1.600 0.00 0.00 +0.213 A ATOM 12 F LIG 1 -2.654 -7.451 -2.201 0.00 0.00 -0.184 F ATOM 13 C LIG 1 -2.800 -5.121 -2.299 0.00 0.00 +0.060 A ATOM 14 C LIG 1 -2.622 -3.895 -1.665 0.00 0.00 +0.016 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.345 0.372 2.031 0.00 0.00 -0.306 N ATOM 16 H LIG 1 0.892 1.058 1.443 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 0.844 -0.919 2.066 0.00 0.00 +0.263 C ATOM 18 O LIG 1 1.464 -1.866 2.538 0.00 0.00 -0.269 OA BRANCH 15 19 ATOM 19 C LIG 1 2.708 0.658 2.422 0.00 0.00 +0.140 C BRANCH 19 24 ATOM 20 C LIG 1 4.837 0.058 -0.682 0.00 0.00 +0.124 A ATOM 21 C LIG 1 5.113 1.366 -1.089 0.00 0.00 +0.091 A ATOM 22 C LIG 1 4.614 2.448 -0.357 0.00 0.00 +0.124 A ATOM 23 C LIG 1 3.839 2.215 0.783 0.00 0.00 +0.051 A ATOM 24 C LIG 1 3.562 0.910 1.208 0.00 0.00 -0.023 A ATOM 25 C LIG 1 4.061 -0.162 0.459 0.00 0.00 +0.051 A BRANCH 20 27 ATOM 26 C LIG 1 6.073 -0.932 -2.463 0.00 0.00 +0.277 C ATOM 27 O LIG 1 5.257 -1.084 -1.309 0.00 0.00 -0.495 OA ENDBRANCH 20 27 BRANCH 22 28 ATOM 28 O LIG 1 4.803 3.773 -0.649 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 5.645 4.078 -1.753 0.00 0.00 +0.277 C ENDBRANCH 22 28 ENDBRANCH 19 24 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -3.821 0.697 1.078 0.00 0.00 +0.139 C BRANCH 30 31 ATOM 31 N LIG 1 -3.483 1.770 0.164 0.00 0.00 -0.313 N ATOM 32 H LIG 1 -3.258 1.442 -0.767 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 -4.247 2.885 0.138 0.00 0.00 +0.176 C ATOM 34 N LIG 1 -3.979 3.712 -0.905 0.00 0.00 -0.316 N ATOM 35 H LIG 1 -2.990 3.810 -1.102 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 -4.668 4.960 -0.637 0.00 0.00 +0.127 C ATOM 37 C LIG 1 -5.659 4.536 0.452 0.00 0.00 +0.163 C ATOM 38 N LIG 1 -5.157 3.242 0.992 0.00 0.00 -0.255 NA ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 9