REMARK Name = BDB016915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.610 -0.072 0.617 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.757 0.005 -0.496 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.503 0.136 0.017 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.898 0.286 -0.416 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -1.570 0.511 0.913 0.00 0.00 -0.236 N ATOM 6 C LIG 1 -0.640 0.408 1.995 0.00 0.00 +0.273 C ATOM 7 O LIG 1 -0.827 0.503 3.197 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.638 0.192 1.366 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.929 0.078 1.748 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.902 0.834 1.107 0.00 0.00 +0.150 A ATOM 11 N LIG 1 -3.380 0.829 2.311 0.00 0.00 -0.148 NA ATOM 12 N LIG 1 -4.696 1.143 2.400 0.00 0.00 -0.190 N ATOM 13 C LIG 1 -5.545 1.472 1.369 0.00 0.00 +0.181 A ATOM 14 N LIG 1 -6.741 1.730 1.851 0.00 0.00 -0.127 NA ATOM 15 N LIG 1 -6.686 1.563 3.217 0.00 0.00 -0.126 NA ATOM 16 C LIG 1 -5.024 1.489 0.048 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -5.867 1.844 -1.149 0.00 0.00 +0.048 C ATOM 18 C LIG 1 -5.454 1.206 3.537 0.00 0.00 +0.221 A ATOM 19 C LIG 1 -3.720 1.180 -0.100 0.00 0.00 +0.053 A BRANCH 18 20 ATOM 20 C LIG 1 -4.889 0.886 4.860 0.00 0.00 +0.410 C ATOM 21 F LIG 1 -5.078 -0.428 5.167 0.00 0.00 -0.200 F ATOM 22 F LIG 1 -5.505 1.592 5.851 0.00 0.00 -0.200 F ENDBRANCH 18 20 ENDBRANCH 5 10 BRANCH 4 23 ATOM 23 C LIG 1 -1.441 -0.942 -1.131 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -1.530 -2.190 -0.486 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -2.035 -3.307 -1.157 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.454 -3.191 -2.478 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -3.071 -4.566 -3.306 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -2.374 -1.967 -3.136 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.869 -0.848 -2.467 0.00 0.00 +0.007 A ENDBRANCH 4 23 BRANCH 1 33 ATOM 30 C LIG 1 6.799 -0.408 0.542 0.00 0.00 +0.214 A ATOM 31 N LIG 1 6.245 0.689 1.099 0.00 0.00 -0.221 NA ATOM 32 C LIG 1 4.891 0.740 1.117 0.00 0.00 +0.126 A ATOM 33 C LIG 1 4.060 -0.233 0.569 0.00 0.00 +0.036 A ATOM 34 C LIG 1 4.671 -1.358 0.015 0.00 0.00 +0.018 A ATOM 35 C LIG 1 6.062 -1.447 -0.004 0.00 0.00 +0.068 A BRANCH 30 37 ATOM 36 C LIG 1 8.859 0.532 1.126 0.00 0.00 +0.279 C ATOM 37 O LIG 1 8.172 -0.540 0.488 0.00 0.00 -0.480 OA ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 2 38 ATOM 38 C LIG 1 2.181 0.039 -1.893 0.00 0.00 +0.083 C ATOM 39 C LIG 1 1.946 -1.294 -2.600 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.573 1.205 -2.675 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6