REMARK Name = BDB058721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.703 -0.678 2.929 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 8.714 -0.519 1.738 0.00 0.00 +0.021 A ATOM 3 C LIG 1 8.571 -0.771 0.288 0.00 0.00 +0.006 A ATOM 4 C LIG 1 7.557 -1.233 -0.586 0.00 0.00 +0.012 A ATOM 5 C LIG 1 7.850 -1.526 -1.938 0.00 0.00 +0.021 A ATOM 6 C LIG 1 9.124 -1.337 -2.454 0.00 0.00 +0.043 A ATOM 7 CL LIG 1 9.495 -1.812 -4.067 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 10.131 -0.819 -1.657 0.00 0.00 +0.046 A ATOM 9 C LIG 1 9.817 -0.559 -0.316 0.00 0.00 +0.049 A ATOM 10 N LIG 1 10.654 -0.117 0.660 0.00 0.00 -0.349 N ATOM 11 H LIG 1 11.643 0.069 0.520 0.00 0.00 +0.166 HD ATOM 12 CA LIG 1 10.076 -0.185 1.885 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 10.923 0.021 3.034 0.00 0.00 +0.354 C ATOM 14 O LIG 1 10.631 0.111 4.189 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 12.224 0.032 2.626 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 12.747 0.070 3.455 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 7.460 -3.127 3.701 0.00 0.00 -0.310 N ATOM 18 H LIG 1 8.237 -2.932 4.320 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 6.902 -2.046 3.011 0.00 0.00 +0.238 C ATOM 20 O LIG 1 5.772 -2.162 2.523 0.00 0.00 -0.273 OA BRANCH 17 26 ATOM 21 C LIG 1 4.773 -6.457 5.000 0.00 0.00 +0.012 C ATOM 22 C LIG 1 6.207 -6.672 4.467 0.00 0.00 -0.025 C ATOM 23 C LIG 1 6.603 -8.095 4.914 0.00 0.00 +0.012 C ATOM 24 C LIG 1 7.231 -5.516 4.774 0.00 0.00 -0.008 C ATOM 25 C LIG 1 7.486 -5.280 6.253 0.00 0.00 +0.013 C ATOM 26 C LIG 1 6.600 -4.287 4.007 0.00 0.00 +0.080 C ATOM 27 C LIG 1 6.040 -4.971 2.730 0.00 0.00 +0.027 C ATOM 28 C LIG 1 8.488 -5.967 3.986 0.00 0.00 +0.009 C ATOM 29 C LIG 1 7.888 -6.595 2.715 0.00 0.00 +0.005 C ATOM 30 C LIG 1 6.366 -6.459 2.943 0.00 0.00 -0.003 C ENDBRANCH 17 26 ENDBRANCH 1 19 BRANCH 1 31 ATOM 31 N LIG 1 6.706 0.434 2.983 0.00 0.00 -0.284 N ATOM 32 C LIG 1 5.763 0.536 1.969 0.00 0.00 +0.329 C ATOM 33 O LIG 1 4.881 1.380 1.866 0.00 0.00 -0.279 OA BRANCH 31 34 ATOM 34 C LIG 1 6.623 1.429 4.073 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 C LIG 1 7.016 1.010 5.476 0.00 0.00 -0.030 A ATOM 36 C LIG 1 6.066 0.503 6.364 0.00 0.00 +0.009 A ATOM 37 C LIG 1 6.448 0.000 7.611 0.00 0.00 +0.046 A ATOM 38 C LIG 1 7.769 0.070 8.056 0.00 0.00 +0.121 A ATOM 39 C LIG 1 8.706 0.687 7.227 0.00 0.00 +0.046 A ATOM 40 C LIG 1 8.327 1.154 5.952 0.00 0.00 +0.009 A BRANCH 38 41 ATOM 41 O LIG 1 8.193 -0.453 9.258 0.00 0.00 -0.487 OA BRANCH 41 42 ATOM 42 C LIG 1 7.154 -0.555 10.246 0.00 0.00 +0.264 C BRANCH 42 43 ATOM 43 C LIG 1 7.619 -1.239 11.508 0.00 0.00 -0.010 A ATOM 44 C LIG 1 7.493 -2.631 11.664 0.00 0.00 +0.008 A ATOM 45 C LIG 1 7.941 -3.255 12.831 0.00 0.00 +0.015 A ATOM 46 C LIG 1 8.502 -2.487 13.849 0.00 0.00 +0.018 A ATOM 47 BR LIG 1 9.159 -3.328 15.409 0.00 0.00 -0.050 Br ATOM 48 C LIG 1 8.598 -1.103 13.721 0.00 0.00 +0.015 A ATOM 49 C LIG 1 8.156 -0.481 12.554 0.00 0.00 +0.008 A ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 11