REMARK Name = BDB011845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.040 0.898 0.065 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -1.382 -0.531 0.435 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.664 -1.104 1.662 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.330 -1.386 -0.743 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -2.465 -1.604 -1.558 0.00 0.00 +0.223 C ATOM 6 O LIG 1 -2.373 -1.860 -2.763 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 -0.036 -1.773 -1.234 0.00 0.00 +0.058 A ATOM 8 C LIG 1 1.185 -1.057 -1.084 0.00 0.00 +0.058 A ATOM 9 C LIG 1 2.337 -1.732 -1.578 0.00 0.00 +0.025 A ATOM 10 C LIG 1 2.326 -2.997 -2.175 0.00 0.00 +0.002 A ATOM 11 C LIG 1 1.137 -3.670 -2.310 0.00 0.00 +0.002 A ATOM 12 N LIG 1 1.382 0.296 -0.539 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -0.019 -3.065 -1.839 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.430 1.214 -0.104 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.732 2.404 0.104 0.00 0.00 -0.273 OA ENDROOT BRANCH 5 16 ATOM 16 C LIG 1 -3.854 -1.531 -0.909 0.00 0.00 +0.080 C ATOM 17 C LIG 1 -4.015 -2.633 0.154 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -5.429 -3.201 0.196 0.00 0.00 +0.160 C ATOM 19 O LIG 1 -6.363 -2.145 0.010 0.00 0.00 -0.380 OA ATOM 20 C LIG 1 -6.344 -1.623 -1.320 0.00 0.00 +0.160 C ATOM 21 C LIG 1 -4.961 -1.663 -1.965 0.00 0.00 +0.041 C ENDBRANCH 5 16 BRANCH 1 23 ATOM 22 C LIG 1 -2.230 2.627 -1.383 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -1.747 1.373 -1.137 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -1.549 0.877 -2.002 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.513 2.918 -2.549 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -2.484 3.601 -0.210 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -3.781 3.202 0.489 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -1.327 5.567 -1.036 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -2.628 4.989 -0.710 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -3.174 4.938 -1.577 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 12 31 ATOM 31 C LIG 1 2.768 0.852 -0.499 0.00 0.00 +0.153 C BRANCH 31 32 ATOM 32 C LIG 1 3.696 0.278 0.573 0.00 0.00 +0.020 A ATOM 33 C LIG 1 5.053 -0.086 0.273 0.00 0.00 -0.010 A ATOM 34 C LIG 1 5.846 -0.681 1.294 0.00 0.00 -0.016 A ATOM 35 C LIG 1 7.167 -1.083 1.034 0.00 0.00 +0.023 A ATOM 36 C LIG 1 7.735 -0.889 -0.219 0.00 0.00 +0.018 A ATOM 37 C LIG 1 7.001 -0.287 -1.229 0.00 0.00 +0.016 A ATOM 38 BR LIG 1 9.515 -1.433 -0.544 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 5.322 -0.866 2.577 0.00 0.00 +0.012 A ATOM 40 C LIG 1 4.039 -0.436 2.886 0.00 0.00 +0.046 A ATOM 41 C LIG 1 5.683 0.111 -0.983 0.00 0.00 +0.010 A ATOM 42 C LIG 1 3.254 0.164 1.906 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 2.013 0.613 2.277 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 2.121 1.875 2.942 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 31 32 ENDBRANCH 12 31 TORSDOF 7