REMARK Name = BDB011712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.094 -2.619 -2.854 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.168 -2.395 -2.013 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -0.925 -1.116 -2.382 0.00 0.00 +0.009 C BRANCH 3 4 ATOM 4 C LIG 1 -2.337 -1.106 -1.787 0.00 0.00 +0.096 C BRANCH 4 5 ATOM 5 C LIG 1 -3.071 0.201 -2.066 0.00 0.00 +0.220 C ATOM 6 N LIG 1 -4.460 0.230 -1.838 0.00 0.00 -0.267 N ATOM 7 C LIG 1 -5.228 1.385 -2.187 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -6.300 1.912 -1.420 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -7.013 2.989 -2.022 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -6.686 3.545 -3.262 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -5.628 3.035 -3.977 0.00 0.00 +0.002 A ATOM 12 N LIG 1 -6.732 1.489 -0.084 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -6.355 0.382 0.677 0.00 0.00 +0.242 C ATOM 14 O LIG 1 -6.927 0.137 1.757 0.00 0.00 -0.273 OA ATOM 15 C LIG 1 -5.241 -0.587 0.295 0.00 0.00 +0.177 C ATOM 16 C LIG 1 -4.917 1.966 -3.446 0.00 0.00 +0.025 A ATOM 17 C LIG 1 -5.197 -0.841 -1.186 0.00 0.00 +0.145 C ATOM 18 O LIG 1 -2.429 1.190 -2.431 0.00 0.00 -0.275 OA BRANCH 15 19 ATOM 19 N LIG 1 -5.533 -1.816 1.061 0.00 0.00 -0.301 N ATOM 20 H LIG 1 -6.234 -1.693 1.791 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -4.638 -2.848 1.207 0.00 0.00 +0.230 C ATOM 22 O LIG 1 -3.583 -2.904 0.582 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -5.079 -3.921 2.224 0.00 0.00 +0.137 C ATOM 24 C LIG 1 -4.729 -3.447 3.629 0.00 0.00 +0.034 C BRANCH 23 25 ATOM 25 N LIG 1 -4.397 -5.207 1.968 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -3.414 -4.996 1.768 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -4.964 -5.899 0.816 0.00 0.00 +0.101 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 15 19 BRANCH 12 28 ATOM 28 C LIG 1 -7.646 2.391 0.651 0.00 0.00 +0.153 C BRANCH 28 29 ATOM 29 C LIG 1 -9.171 2.314 0.473 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -9.915 1.346 -0.288 0.00 0.00 -0.010 A ATOM 31 C LIG 1 -11.336 1.461 -0.325 0.00 0.00 -0.016 A ATOM 32 C LIG 1 -12.127 0.558 -1.055 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -11.547 -0.486 -1.762 0.00 0.00 +0.018 A ATOM 34 C LIG 1 -10.174 -0.642 -1.752 0.00 0.00 +0.016 A ATOM 35 BR LIG 1 -12.628 -1.688 -2.735 0.00 0.00 -0.050 Br ATOM 36 C LIG 1 -11.987 2.483 0.368 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -11.271 3.406 1.117 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -9.382 0.258 -1.027 0.00 0.00 +0.010 A ATOM 39 C LIG 1 -9.884 3.323 1.184 0.00 0.00 +0.125 A BRANCH 39 40 ATOM 40 O LIG 1 -9.120 4.210 1.907 0.00 0.00 -0.495 OA ATOM 41 C LIG 1 -9.783 4.960 2.920 0.00 0.00 +0.277 C ENDBRANCH 39 40 ENDBRANCH 28 29 ENDBRANCH 12 28 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 42 ATOM 42 C LIG 1 2.104 -1.471 -2.868 0.00 0.00 +0.009 C BRANCH 42 43 ATOM 43 C LIG 1 2.719 -1.180 -1.497 0.00 0.00 +0.096 C BRANCH 43 54 ATOM 44 C LIG 1 5.635 -0.880 0.974 0.00 0.00 +0.177 C ATOM 45 C LIG 1 6.508 0.076 1.769 0.00 0.00 +0.242 C ATOM 46 O LIG 1 7.158 -0.414 2.712 0.00 0.00 -0.273 OA ATOM 47 N LIG 1 6.662 1.412 1.411 0.00 0.00 -0.264 N ATOM 48 C LIG 1 5.751 2.245 0.615 0.00 0.00 +0.058 A ATOM 49 C LIG 1 4.697 1.820 -0.242 0.00 0.00 +0.058 A ATOM 50 C LIG 1 4.001 2.787 -1.024 0.00 0.00 +0.025 A ATOM 51 C LIG 1 4.274 4.147 -0.962 0.00 0.00 +0.002 A ATOM 52 C LIG 1 5.237 4.582 -0.084 0.00 0.00 +0.002 A ATOM 53 N LIG 1 4.159 0.493 -0.329 0.00 0.00 -0.267 N ATOM 54 C LIG 1 3.704 -0.016 -1.559 0.00 0.00 +0.220 C ATOM 55 O LIG 1 4.048 0.456 -2.645 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 5.940 3.650 0.686 0.00 0.00 +0.025 A ATOM 57 C LIG 1 4.238 -0.329 0.865 0.00 0.00 +0.145 C BRANCH 44 59 ATOM 58 C LIG 1 5.428 -3.362 1.050 0.00 0.00 +0.230 C ATOM 59 N LIG 1 5.678 -2.169 1.683 0.00 0.00 -0.301 N ATOM 60 H LIG 1 6.207 -2.171 2.554 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 5.014 -3.417 -0.106 0.00 0.00 -0.274 OA BRANCH 58 62 ATOM 62 C LIG 1 5.763 -4.617 1.890 0.00 0.00 +0.137 C ATOM 63 C LIG 1 7.226 -4.973 1.624 0.00 0.00 +0.034 C BRANCH 62 65 ATOM 64 C LIG 1 5.035 -6.940 2.217 0.00 0.00 +0.101 C ATOM 65 N LIG 1 4.798 -5.676 1.544 0.00 0.00 -0.309 NA ATOM 66 H LIG 1 4.806 -5.802 0.530 0.00 0.00 +0.122 HD ENDBRANCH 62 65 ENDBRANCH 58 62 ENDBRANCH 44 59 BRANCH 47 67 ATOM 67 C LIG 1 7.894 2.036 1.988 0.00 0.00 +0.153 C BRANCH 67 68 ATOM 68 C LIG 1 8.906 2.583 0.973 0.00 0.00 +0.020 A ATOM 69 C LIG 1 9.461 1.777 -0.072 0.00 0.00 -0.010 A ATOM 70 C LIG 1 10.291 2.392 -1.046 0.00 0.00 -0.016 A ATOM 71 C LIG 1 10.825 1.648 -2.110 0.00 0.00 +0.023 A ATOM 72 C LIG 1 10.586 0.284 -2.211 0.00 0.00 +0.018 A ATOM 73 C LIG 1 9.818 -0.358 -1.253 0.00 0.00 +0.016 A ATOM 74 BR LIG 1 11.342 -0.701 -3.632 0.00 0.00 -0.050 Br ATOM 75 C LIG 1 10.601 3.750 -0.946 0.00 0.00 +0.012 A ATOM 76 C LIG 1 10.151 4.506 0.130 0.00 0.00 +0.046 A ATOM 77 C LIG 1 9.272 0.381 -0.199 0.00 0.00 +0.010 A ATOM 78 C LIG 1 9.342 3.922 1.103 0.00 0.00 +0.125 A BRANCH 78 79 ATOM 79 O LIG 1 8.894 4.638 2.187 0.00 0.00 -0.495 OA ATOM 80 C LIG 1 9.879 5.482 2.785 0.00 0.00 +0.277 C ENDBRANCH 78 79 ENDBRANCH 67 68 ENDBRANCH 47 67 ENDBRANCH 43 54 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 19