REMARK Name = BDB011991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.017 1.319 -1.188 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.375 1.142 -0.617 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -1.919 2.074 -0.008 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.977 -0.106 -0.766 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.446 -1.219 -1.535 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.073 -1.595 -1.674 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.196 -2.802 -2.371 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.790 -3.577 -2.982 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.102 -3.173 -2.911 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.068 -0.908 -1.091 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.400 -1.228 -1.434 0.00 0.00 +0.251 C ATOM 12 O LIG 1 2.783 -1.655 -2.520 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -2.415 -2.018 -2.199 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.866 0.348 -0.383 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.438 -1.051 -0.381 0.00 0.00 +0.038 A ATOM 16 C LIG 1 4.689 -0.535 -0.737 0.00 0.00 +0.024 A ATOM 17 C LIG 1 5.686 -0.389 0.235 0.00 0.00 +0.018 A ATOM 18 C LIG 1 5.426 -0.766 1.560 0.00 0.00 +0.011 A ATOM 19 C LIG 1 4.181 -1.297 1.908 0.00 0.00 +0.001 A ATOM 20 C LIG 1 3.189 -1.447 0.939 0.00 0.00 +0.013 A BRANCH 17 21 ATOM 21 C LIG 1 7.000 0.183 -0.175 0.00 0.00 +0.160 C ATOM 22 O LIG 1 7.089 0.808 -1.229 0.00 0.00 -0.292 OA ATOM 23 C LIG 1 8.190 -0.003 0.729 0.00 0.00 +0.091 C ENDBRANCH 17 21 ENDBRANCH 11 15 BRANCH 1 25 ATOM 24 C LIG 1 0.213 3.667 -1.952 0.00 0.00 +0.230 C ATOM 25 N LIG 1 0.450 2.703 -0.992 0.00 0.00 -0.301 N ATOM 26 H LIG 1 0.444 3.084 -0.048 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -0.139 3.401 -3.097 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 0.370 5.116 -1.421 0.00 0.00 +0.137 C ATOM 29 C LIG 1 0.878 6.025 -2.539 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 1.186 6.353 0.524 0.00 0.00 +0.101 C ATOM 31 N LIG 1 1.262 5.110 -0.230 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 2.221 4.963 -0.548 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 -3.300 -0.247 -0.113 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 -3.421 -1.424 0.848 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -4.457 -2.405 0.737 0.00 0.00 -0.010 A ATOM 36 C LIG 1 -4.456 -3.505 1.641 0.00 0.00 -0.016 A ATOM 37 C LIG 1 -5.439 -4.505 1.553 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -6.442 -4.433 0.593 0.00 0.00 +0.018 A ATOM 39 C LIG 1 -6.485 -3.365 -0.288 0.00 0.00 +0.016 A ATOM 40 BR LIG 1 -7.755 -5.788 0.497 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 -3.474 -3.604 2.634 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -2.504 -2.621 2.774 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -5.509 -2.366 -0.213 0.00 0.00 +0.010 A ATOM 44 C LIG 1 -2.499 -1.531 1.910 0.00 0.00 +0.125 A BRANCH 44 45 ATOM 45 O LIG 1 -1.524 -0.583 2.089 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 -1.921 0.355 3.092 0.00 0.00 +0.277 C ENDBRANCH 44 45 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8