REMARK Name = BDB011443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.591 0.515 1.089 0.00 0.00 +0.204 C ATOM 2 C LIG 1 1.932 -0.479 -0.035 0.00 0.00 +0.140 C ATOM 3 C LIG 1 3.449 -0.398 -0.416 0.00 0.00 +0.067 C ATOM 4 C LIG 1 3.715 -0.650 -1.901 0.00 0.00 +0.113 C ATOM 5 N LIG 1 2.932 -1.825 -2.317 0.00 0.00 -0.181 NA ATOM 6 C LIG 1 1.471 -1.559 -2.316 0.00 0.00 +0.113 C ATOM 7 C LIG 1 1.079 -0.460 -1.319 0.00 0.00 +0.067 C ATOM 8 O LIG 1 1.838 -1.777 0.581 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 0.660 -2.294 1.024 0.00 0.00 +0.143 A ATOM 10 C LIG 1 -0.554 -1.671 1.374 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -1.595 -2.564 1.756 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -1.452 -3.955 1.806 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -0.239 -4.528 1.484 0.00 0.00 +0.004 A ATOM 14 N LIG 1 -0.827 -0.240 1.396 0.00 0.00 -0.262 N ATOM 15 C LIG 1 0.804 -3.700 1.103 0.00 0.00 +0.047 A ATOM 16 C LIG 1 0.098 0.802 1.258 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -0.262 1.988 1.374 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 2.365 2.723 0.107 0.00 0.00 +0.230 C ATOM 19 N LIG 1 2.313 1.800 1.133 0.00 0.00 -0.299 N ATOM 20 H LIG 1 2.431 2.232 2.047 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 2.107 2.456 -1.061 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 2.727 4.151 0.598 0.00 0.00 +0.137 C ATOM 23 C LIG 1 3.242 5.001 -0.562 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 3.808 5.277 2.478 0.00 0.00 +0.101 C ATOM 25 N LIG 1 3.701 4.040 1.716 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 4.619 3.799 1.328 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 5 27 ATOM 27 S LIG 1 3.549 -2.683 -3.647 0.00 0.00 +0.029 S ATOM 28 O LIG 1 4.965 -2.899 -3.422 0.00 0.00 -0.158 OA ATOM 29 O LIG 1 3.073 -2.047 -4.859 0.00 0.00 -0.158 OA ATOM 30 C LIG 1 2.734 -4.257 -3.470 0.00 0.00 +0.215 C ENDBRANCH 5 27 BRANCH 14 31 ATOM 31 C LIG 1 -2.199 0.232 1.735 0.00 0.00 +0.153 C BRANCH 31 32 ATOM 32 C LIG 1 -3.305 -0.007 0.705 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -4.615 -0.438 1.105 0.00 0.00 -0.010 A ATOM 34 C LIG 1 -5.598 -0.668 0.105 0.00 0.00 -0.016 A ATOM 35 C LIG 1 -6.882 -1.109 0.454 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -7.231 -1.312 1.784 0.00 0.00 +0.018 A ATOM 37 C LIG 1 -6.307 -1.076 2.786 0.00 0.00 +0.016 A ATOM 38 BR LIG 1 -8.975 -1.902 2.226 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 -5.298 -0.446 -1.242 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -4.058 0.038 -1.622 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -5.021 -0.645 2.450 0.00 0.00 +0.010 A ATOM 42 C LIG 1 -3.089 0.293 -0.653 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 -1.889 0.804 -1.067 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 -1.992 2.201 -1.361 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 31 32 ENDBRANCH 14 31 TORSDOF 7