REMARK Name = BDB003456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.384 0.473 2.440 0.00 0.00 -0.260 N ATOM 2 C LIG 1 2.578 0.160 1.843 0.00 0.00 +0.108 A ATOM 3 C LIG 1 3.204 -0.736 2.706 0.00 0.00 +0.041 A ATOM 4 C LIG 1 4.452 -1.260 2.361 0.00 0.00 +0.123 A ATOM 5 N LIG 1 5.050 -0.893 1.198 0.00 0.00 -0.251 NA ATOM 6 C LIG 1 4.422 -0.017 0.367 0.00 0.00 +0.115 A ATOM 7 C LIG 1 2.313 -0.864 3.789 0.00 0.00 +0.144 A ATOM 8 C LIG 1 3.178 0.546 0.649 0.00 0.00 +0.175 A ATOM 9 F LIG 1 2.593 1.415 -0.187 0.00 0.00 -0.201 F ATOM 10 N LIG 1 1.218 -0.115 3.646 0.00 0.00 -0.178 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.139 0.305 -0.860 0.00 0.00 +0.086 A ATOM 12 C LIG 1 5.898 1.468 -1.004 0.00 0.00 +0.060 A ATOM 13 N LIG 1 6.530 1.756 -2.171 0.00 0.00 -0.239 NA ATOM 14 C LIG 1 6.412 0.880 -3.175 0.00 0.00 +0.225 A ATOM 15 N LIG 1 5.711 -0.256 -3.143 0.00 0.00 -0.201 NA ATOM 16 C LIG 1 5.101 -0.525 -1.974 0.00 0.00 +0.232 A BRANCH 12 17 ATOM 17 C LIG 1 6.034 2.487 0.115 0.00 0.00 +0.039 C ATOM 18 C LIG 1 6.815 2.147 1.364 0.00 0.00 +0.010 C ATOM 19 C LIG 1 7.374 3.135 0.387 0.00 0.00 +0.010 C ENDBRANCH 12 17 BRANCH 16 20 ATOM 20 O LIG 1 4.308 -1.651 -1.900 0.00 0.00 -0.416 OA BRANCH 20 21 ATOM 21 C LIG 1 4.665 -2.623 -2.862 0.00 0.00 +0.542 C ATOM 22 F LIG 1 5.871 -3.153 -2.533 0.00 0.00 -0.166 F ATOM 23 F LIG 1 3.765 -3.637 -2.748 0.00 0.00 -0.166 F ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 6 11 BRANCH 1 24 ATOM 24 C LIG 1 0.365 1.391 1.960 0.00 0.00 +0.151 C BRANCH 24 28 ATOM 25 C LIG 1 -2.920 -0.208 -0.126 0.00 0.00 +0.029 C ATOM 26 C LIG 1 -1.575 -0.537 -0.852 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -0.368 0.042 -0.102 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -0.817 0.753 1.191 0.00 0.00 -0.010 C ATOM 29 C LIG 1 -1.597 -0.272 2.046 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -1.803 1.879 0.786 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -2.808 -0.830 1.284 0.00 0.00 +0.015 C ATOM 32 C LIG 1 -2.981 1.332 -0.030 0.00 0.00 +0.015 C BRANCH 25 34 ATOM 33 N LIG 1 -5.431 -0.728 -0.617 0.00 0.00 -0.331 N ATOM 34 C LIG 1 -4.081 -0.781 -0.924 0.00 0.00 +0.117 A ATOM 35 N LIG 1 -3.914 -1.430 -2.066 0.00 0.00 -0.228 NA ATOM 36 C LIG 1 -5.160 -1.819 -2.518 0.00 0.00 +0.162 A ATOM 37 C LIG 1 -6.109 -1.386 -1.617 0.00 0.00 +0.120 A BRANCH 36 38 ATOM 38 C LIG 1 -5.353 -2.587 -3.793 0.00 0.00 +0.436 C ATOM 39 F LIG 1 -4.749 -3.804 -3.763 0.00 0.00 -0.164 F ATOM 40 F LIG 1 -6.672 -2.820 -4.048 0.00 0.00 -0.164 F ATOM 41 F LIG 1 -4.867 -1.926 -4.877 0.00 0.00 -0.164 F ENDBRANCH 36 38 BRANCH 33 43 ATOM 42 C LIG 1 -6.801 -1.157 1.398 0.00 0.00 +0.030 C ATOM 43 C LIG 1 -6.098 -0.113 0.528 0.00 0.00 +0.082 C ATOM 44 C LIG 1 -7.066 0.992 0.096 0.00 0.00 +0.030 C ENDBRANCH 33 43 ENDBRANCH 25 34 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 9