REMARK Name = BDB030868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.050 -0.157 2.228 0.00 0.00 +0.090 A ATOM 2 C LIG 1 0.436 0.597 3.272 0.00 0.00 +0.099 A ATOM 3 C LIG 1 1.681 1.136 3.050 0.00 0.00 +0.129 A ATOM 4 N LIG 1 2.384 0.970 1.914 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 1.827 0.224 0.954 0.00 0.00 +0.216 A ATOM 6 N LIG 1 0.622 -0.336 1.068 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.951 -0.784 0.041 0.00 0.00 +0.052 A ATOM 8 C LIG 1 -4.705 -1.609 1.159 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 -6.011 -2.829 1.809 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 -3.460 -1.524 1.803 0.00 0.00 +0.063 A ATOM 11 C LIG 1 -2.458 -0.651 1.379 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -1.345 -0.816 2.260 0.00 0.00 +0.026 A ATOM 13 C LIG 1 -1.682 -1.802 3.165 0.00 0.00 +0.093 A ATOM 14 C LIG 1 -2.714 0.166 0.260 0.00 0.00 +0.012 A ATOM 15 N LIG 1 -2.962 -2.208 2.891 0.00 0.00 -0.359 N ATOM 16 H LIG 1 -3.472 -2.921 3.396 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 -3.953 0.091 -0.394 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 -6.678 -0.197 -1.679 0.00 0.00 +0.404 C ATOM 19 N LIG 1 -6.205 -0.879 -0.597 0.00 0.00 -0.250 N ATOM 20 H LIG 1 -6.865 -1.543 -0.213 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 -6.109 0.658 -2.340 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 -8.570 0.001 -3.044 0.00 0.00 +0.282 C ATOM 23 O LIG 1 -7.943 -0.632 -1.928 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 -0.287 0.835 4.545 0.00 0.00 +0.421 C ATOM 25 F LIG 1 -1.579 1.229 4.381 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -0.318 -0.260 5.354 0.00 0.00 -0.166 F ATOM 27 F LIG 1 0.289 1.817 5.300 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 2.483 -0.009 -0.244 0.00 0.00 -0.311 N ATOM 29 H LIG 1 1.761 -0.325 -0.884 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 3.330 1.075 -0.725 0.00 0.00 +0.074 C ATOM 31 C LIG 1 4.763 0.929 -0.215 0.00 0.00 +0.027 C ATOM 32 C LIG 1 5.385 -0.165 -1.092 0.00 0.00 +0.009 C ATOM 33 C LIG 1 4.586 -0.151 -2.405 0.00 0.00 +0.009 C ATOM 34 C LIG 1 5.618 0.133 -3.487 0.00 0.00 +0.084 C ATOM 35 N LIG 1 6.716 0.816 -2.790 0.00 0.00 -0.315 NA ATOM 36 H LIG 1 6.440 1.781 -2.608 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 6.823 0.108 -1.506 0.00 0.00 +0.084 C ATOM 38 C LIG 1 3.531 0.949 -2.236 0.00 0.00 +0.027 C ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 6