REMARK Name = BDB053002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.852 -1.833 -1.072 0.00 0.00 +0.141 A ATOM 2 N LIG 1 0.155 -0.919 -0.854 0.00 0.00 -0.335 N ATOM 3 H LIG 1 0.057 0.017 -0.493 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 1.353 -1.487 -1.197 0.00 0.00 +0.108 A ATOM 5 C LIG 1 1.010 -2.759 -1.616 0.00 0.00 +0.180 A ATOM 6 N LIG 1 1.912 -3.665 -2.046 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 3.187 -3.210 -2.027 0.00 0.00 +0.130 A ATOM 8 C LIG 1 3.607 -1.940 -1.619 0.00 0.00 +0.059 A ATOM 9 BR LIG 1 5.470 -1.583 -1.710 0.00 0.00 -0.047 Br ATOM 10 C LIG 1 2.662 -0.998 -1.172 0.00 0.00 +0.073 A ATOM 11 N LIG 1 -0.339 -2.962 -1.533 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -5.052 -1.184 -0.326 0.00 0.00 -0.018 A ATOM 13 C LIG 1 -4.140 -0.120 -0.246 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -2.772 -0.313 -0.486 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -2.274 -1.580 -0.813 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -3.182 -2.643 -0.896 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -4.548 -2.450 -0.655 0.00 0.00 +0.009 A BRANCH 12 20 ATOM 18 C LIG 1 -8.301 -0.090 1.319 0.00 0.00 +0.018 A ATOM 19 C LIG 1 -6.934 -0.294 1.073 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -6.489 -0.976 -0.074 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -7.459 -1.450 -0.972 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -8.822 -1.252 -0.736 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -9.244 -0.573 0.407 0.00 0.00 +0.011 A BRANCH 18 25 ATOM 24 C LIG 1 -10.157 0.745 2.912 0.00 0.00 +0.091 C ATOM 25 C LIG 1 -8.697 0.647 2.556 0.00 0.00 +0.160 C ATOM 26 O LIG 1 -7.835 1.170 3.260 0.00 0.00 -0.292 OA ENDBRANCH 18 25 ENDBRANCH 12 20 ENDBRANCH 1 15 BRANCH 10 27 ATOM 27 N LIG 1 2.876 0.295 -0.728 0.00 0.00 -0.325 N ATOM 28 C LIG 1 3.312 1.289 -1.732 0.00 0.00 +0.120 C ATOM 29 C LIG 1 4.554 2.091 -1.275 0.00 0.00 +0.103 C ATOM 30 N LIG 1 4.420 2.722 0.050 0.00 0.00 -0.294 NA ATOM 31 C LIG 1 3.608 1.917 0.986 0.00 0.00 +0.103 C ATOM 32 C LIG 1 3.482 0.423 0.613 0.00 0.00 +0.120 C BRANCH 30 33 ATOM 33 C LIG 1 5.698 3.186 0.619 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 C LIG 1 6.664 2.089 0.962 0.00 0.00 +0.098 A ATOM 35 N LIG 1 6.576 1.430 2.127 0.00 0.00 -0.082 NA ATOM 36 O LIG 1 7.596 0.496 2.112 0.00 0.00 -0.360 OA ATOM 37 C LIG 1 8.298 0.610 0.955 0.00 0.00 +0.135 A ATOM 38 C LIG 1 9.423 -0.324 0.778 0.00 0.00 +0.089 C ATOM 39 C LIG 1 7.757 1.616 0.195 0.00 0.00 +0.072 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 10 27 TORSDOF 6