REMARK Name = BDB041831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.965 1.883 0.017 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.938 2.788 -0.301 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.709 2.420 -0.808 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.174 3.606 -1.341 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.960 4.658 -1.117 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.246 1.008 -0.868 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.138 0.118 0.023 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.933 4.184 -0.287 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.636 0.517 -0.101 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.500 -0.358 -0.240 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.216 0.996 -0.442 0.00 0.00 -0.037 A ATOM 12 C LIG 1 2.123 0.199 -1.162 0.00 0.00 +0.009 A ATOM 13 C LIG 1 3.464 0.082 -0.764 0.00 0.00 -0.031 A ATOM 14 C LIG 1 3.914 0.810 0.343 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.031 1.605 1.068 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.689 1.680 0.693 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 4.393 -0.882 -1.470 0.00 0.00 +0.144 C BRANCH 17 18 ATOM 18 N LIG 1 4.870 -1.955 -0.583 0.00 0.00 -0.169 NA ATOM 19 S LIG 1 6.013 -3.008 -1.252 0.00 0.00 +0.054 S ATOM 20 O LIG 1 5.580 -3.340 -2.593 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 7.329 -2.475 -0.989 0.00 0.00 -0.153 OA ATOM 22 C LIG 1 5.643 -4.327 -0.205 0.00 0.00 +0.150 C ATOM 23 C LIG 1 4.479 -4.080 0.414 0.00 0.00 +0.011 C ATOM 24 C LIG 1 3.824 -2.755 0.103 0.00 0.00 +0.138 C ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 25 ATOM 25 C LIG 1 -2.662 5.099 0.520 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -2.769 6.440 0.120 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -3.467 7.353 0.913 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -4.041 6.940 2.114 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.906 5.617 2.533 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.210 4.699 1.743 0.00 0.00 +0.028 A ENDBRANCH 8 25 BRANCH 7 31 ATOM 31 N LIG 1 -1.053 -1.302 -0.349 0.00 0.00 -0.297 N ATOM 32 H LIG 1 -1.856 -1.704 -0.837 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -0.199 -2.207 0.253 0.00 0.00 +0.282 C ATOM 34 O LIG 1 0.673 -1.885 1.051 0.00 0.00 -0.267 OA BRANCH 33 35 ATOM 35 C LIG 1 -0.430 -3.647 -0.149 0.00 0.00 +0.216 A ATOM 36 N LIG 1 0.402 -4.583 0.349 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 0.162 -5.868 -0.022 0.00 0.00 +0.147 A ATOM 38 C LIG 1 -0.888 -6.198 -0.868 0.00 0.00 +0.052 A ATOM 39 C LIG 1 -1.666 -5.160 -1.328 0.00 0.00 +0.115 A ATOM 40 N LIG 1 -1.462 -3.876 -0.992 0.00 0.00 -0.232 NA BRANCH 37 41 ATOM 41 C LIG 1 1.034 -6.981 0.538 0.00 0.00 +0.434 C ATOM 42 F LIG 1 2.287 -6.576 0.890 0.00 0.00 -0.164 F ATOM 43 F LIG 1 0.494 -7.556 1.649 0.00 0.00 -0.164 F ATOM 44 F LIG 1 1.216 -8.001 -0.351 0.00 0.00 -0.164 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 7 31 BRANCH 1 46 ATOM 45 C LIG 1 -5.197 1.800 1.150 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -4.392 2.224 -0.073 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8