REMARK Name = BDB017594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.983 -1.492 -0.393 0.00 0.00 -0.031 A ATOM 2 C LIG 1 1.545 -1.130 0.837 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.807 -0.527 0.882 0.00 0.00 +0.051 A ATOM 4 C LIG 1 3.534 -0.258 -0.287 0.00 0.00 +0.020 A ATOM 5 C LIG 1 4.858 0.401 -0.167 0.00 0.00 +0.045 A ATOM 6 N LIG 1 5.554 0.759 -1.319 0.00 0.00 -0.343 N ATOM 7 H LIG 1 4.945 0.972 -2.105 0.00 0.00 +0.146 HD ATOM 8 C LIG 1 6.716 1.639 -1.246 0.00 0.00 +0.102 C ATOM 9 C LIG 1 7.560 1.262 -0.035 0.00 0.00 +0.023 C ATOM 10 C LIG 1 6.716 1.287 1.244 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.363 0.653 1.058 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.594 0.341 2.292 0.00 0.00 +0.254 A ATOM 13 O LIG 1 5.037 0.580 3.412 0.00 0.00 -0.268 OA ATOM 14 C LIG 1 2.974 -0.646 -1.512 0.00 0.00 +0.012 A ATOM 15 N LIG 1 3.355 -0.209 2.128 0.00 0.00 -0.322 N ATOM 16 H LIG 1 2.852 -0.412 2.980 0.00 0.00 +0.169 HD ATOM 17 C LIG 1 1.713 -1.252 -1.564 0.00 0.00 +0.005 A ENDROOT BRANCH 1 18 ATOM 18 C LIG 1 -0.379 -2.151 -0.460 0.00 0.00 +0.119 C BRANCH 18 22 ATOM 19 N LIG 1 -4.131 -0.343 -0.747 0.00 0.00 -0.327 N ATOM 20 C LIG 1 -3.780 -1.758 -0.541 0.00 0.00 +0.120 C ATOM 21 C LIG 1 -2.604 -2.155 -1.464 0.00 0.00 +0.103 C ATOM 22 N LIG 1 -1.358 -1.384 -1.243 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 -1.648 -0.069 -0.619 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -2.994 0.554 -1.059 0.00 0.00 +0.120 C BRANCH 19 29 ATOM 25 C LIG 1 -7.376 1.380 1.375 0.00 0.00 +0.053 A ATOM 26 C LIG 1 -7.084 1.811 0.082 0.00 0.00 +0.036 A ATOM 27 C LIG 1 -6.019 1.238 -0.629 0.00 0.00 +0.040 A ATOM 28 BR LIG 1 -5.798 1.842 -2.425 0.00 0.00 -0.048 Br ATOM 29 C LIG 1 -5.209 0.223 -0.065 0.00 0.00 +0.044 A ATOM 30 C LIG 1 -5.542 -0.196 1.236 0.00 0.00 +0.025 A ATOM 31 C LIG 1 -6.604 0.373 1.950 0.00 0.00 +0.021 A BRANCH 25 33 ATOM 32 N LIG 1 -9.343 2.434 2.696 0.00 0.00 -0.191 NA ATOM 33 C LIG 1 -8.464 1.963 2.103 0.00 0.00 +0.099 C ENDBRANCH 25 33 ENDBRANCH 19 29 ENDBRANCH 18 22 ENDBRANCH 1 18 TORSDOF 4