REMARK Name = BDB041101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.467 0.317 -0.353 0.00 0.00 -0.315 N ATOM 2 C LIG 1 -0.991 -0.006 -1.682 0.00 0.00 +0.131 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.101 0.103 2.000 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.461 0.207 0.655 0.00 0.00 +0.167 A ATOM 5 N LIG 1 -2.762 0.205 0.294 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.693 0.145 1.269 0.00 0.00 +0.162 A ATOM 7 N LIG 1 -3.430 0.111 2.588 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -2.128 0.086 2.920 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -5.109 0.196 0.866 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -5.691 -0.674 -0.094 0.00 0.00 -0.034 A ATOM 11 C LIG 1 -7.048 -0.492 -0.444 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -7.829 0.495 0.155 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -7.275 1.325 1.118 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -5.932 1.175 1.466 0.00 0.00 +0.012 A BRANCH 10 15 ATOM 15 C LIG 1 -4.903 -1.805 -0.752 0.00 0.00 +0.014 C ATOM 16 C LIG 1 -5.604 -3.163 -0.617 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -4.621 -1.488 -2.223 0.00 0.00 +0.012 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 0.732 -1.247 2.258 0.00 0.00 +0.277 C ATOM 19 O LIG 1 0.187 0.061 2.455 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.266 1.597 -0.265 0.00 0.00 +0.110 C BRANCH 20 21 ATOM 21 C LIG 1 1.786 1.360 -0.245 0.00 0.00 +0.009 C ATOM 22 C LIG 1 2.347 0.963 -1.623 0.00 0.00 +0.024 C ATOM 23 C LIG 1 3.743 1.530 -1.893 0.00 0.00 +0.108 C ATOM 24 N LIG 1 4.577 1.539 -0.686 0.00 0.00 -0.301 N ATOM 25 C LIG 1 4.021 2.280 0.458 0.00 0.00 +0.108 C ATOM 26 C LIG 1 2.530 2.591 0.289 0.00 0.00 +0.024 C BRANCH 24 27 ATOM 27 C LIG 1 5.265 0.391 -0.431 0.00 0.00 +0.198 A ATOM 28 N LIG 1 6.385 0.350 0.370 0.00 0.00 -0.321 N ATOM 29 C LIG 1 7.064 1.470 0.974 0.00 0.00 +0.151 C ATOM 30 C LIG 1 6.821 -0.946 0.428 0.00 0.00 +0.120 A ATOM 31 C LIG 1 5.972 -1.663 -0.396 0.00 0.00 +0.163 A ATOM 32 N LIG 1 5.028 -0.801 -0.933 0.00 0.00 -0.210 NA BRANCH 31 33 ATOM 33 C LIG 1 5.997 -3.125 -0.727 0.00 0.00 +0.436 C ATOM 34 F LIG 1 6.229 -3.355 -2.047 0.00 0.00 -0.164 F ATOM 35 F LIG 1 4.832 -3.750 -0.411 0.00 0.00 -0.164 F ATOM 36 F LIG 1 6.979 -3.782 -0.046 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8