REMARK Name = BDB023549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.667 -1.005 -0.498 0.00 0.00 -0.008 A ATOM 2 C LIG 1 1.837 -0.247 -1.347 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.468 -0.286 -1.140 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.592 0.409 -1.877 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.788 0.087 -1.270 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.622 -0.867 -0.175 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.402 1.120 -2.845 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.128 -1.036 -0.133 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.664 -1.784 0.705 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.123 -2.510 1.690 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.049 -1.770 0.530 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.310 -2.211 -0.491 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.056 -2.893 0.489 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.666 -4.121 0.212 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.532 -4.691 -1.050 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.281 -6.201 -1.392 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.793 -4.045 -2.037 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.184 -2.818 -1.759 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.191 -0.991 -0.631 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.702 -0.876 -2.073 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 5.746 1.857 3.233 0.00 0.00 +0.172 C ATOM 22 N LIG 1 5.309 1.395 1.938 0.00 0.00 -0.274 N ATOM 23 N LIG 1 5.144 2.278 0.940 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 4.721 1.529 -0.079 0.00 0.00 +0.141 A ATOM 25 C LIG 1 4.626 0.152 0.247 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.026 0.112 1.573 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.706 -2.235 -0.137 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 5.665 -2.112 -0.041 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -2.173 -0.318 1.024 0.00 0.00 -0.345 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.543 0.851 1.559 0.00 0.00 +0.191 C BRANCH 30 31 ATOM 31 C LIG 1 -2.372 1.320 2.751 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 O LIG 1 -2.350 0.326 3.775 0.00 0.00 -0.393 OA ATOM 33 H LIG 1 -2.601 -0.506 3.333 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 34 ATOM 34 C LIG 1 -3.087 0.546 -1.738 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -3.454 1.932 -1.248 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -4.334 2.019 -0.217 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -4.665 3.260 0.219 0.00 0.00 +0.131 A ATOM 38 C LIG 1 -4.149 4.429 -0.315 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -4.611 5.961 0.301 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -3.244 4.328 -1.362 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -2.891 3.065 -1.838 0.00 0.00 +0.026 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10