REMARK Name = BDB012028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.532 -3.594 -0.496 0.00 0.00 +0.264 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.471 -2.612 0.074 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -0.650 -2.538 1.463 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -1.593 -1.666 2.011 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.378 -0.851 1.175 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -2.223 -0.941 -0.215 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.277 -1.818 -0.759 0.00 0.00 +0.008 A BRANCH 5 8 ATOM 8 C LIG 1 -3.364 0.061 1.831 0.00 0.00 +0.244 C ATOM 9 N LIG 1 -3.931 1.056 1.065 0.00 0.00 -0.307 N ATOM 10 H LIG 1 -3.692 1.155 0.080 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -3.650 -0.097 3.013 0.00 0.00 -0.270 OA BRANCH 9 12 ATOM 12 C LIG 1 -4.836 2.043 1.641 0.00 0.00 +0.093 C ATOM 13 C LIG 1 -6.159 1.430 2.117 0.00 0.00 +0.131 C ATOM 14 N LIG 1 -7.011 1.421 0.929 0.00 0.00 -0.287 N ATOM 15 C LIG 1 -8.295 0.940 0.861 0.00 0.00 +0.237 C ATOM 16 O LIG 1 -9.006 1.186 -0.126 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 -6.463 2.299 -0.110 0.00 0.00 +0.164 C ATOM 18 C LIG 1 -5.320 3.043 0.588 0.00 0.00 +0.055 C BRANCH 17 19 ATOM 19 C LIG 1 -5.971 1.470 -1.320 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -6.983 0.840 -2.012 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -7.917 0.851 -1.603 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -4.786 1.388 -1.639 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -6.734 -0.094 -3.097 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -7.987 -0.266 -3.946 0.00 0.00 -0.024 A ATOM 25 C LIG 1 -8.355 -1.528 -4.453 0.00 0.00 -0.042 A ATOM 26 C LIG 1 -9.513 -1.648 -5.240 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -10.287 -0.529 -5.543 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.913 0.725 -5.071 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.563 -2.773 -4.141 0.00 0.00 +0.035 C ATOM 30 C LIG 1 -6.160 -2.486 -3.607 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -8.768 0.857 -4.286 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -6.225 -1.427 -2.518 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 17 19 BRANCH 15 33 ATOM 33 C LIG 1 -8.820 0.043 2.009 0.00 0.00 +0.164 C BRANCH 33 34 ATOM 34 N LIG 1 -10.201 0.497 2.232 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -10.808 0.444 1.424 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -10.441 1.557 3.095 0.00 0.00 +0.230 C ATOM 37 O LIG 1 -9.567 1.993 3.845 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -11.890 2.110 3.005 0.00 0.00 +0.137 C ATOM 39 C LIG 1 -12.008 3.002 1.771 0.00 0.00 +0.034 C BRANCH 38 40 ATOM 40 N LIG 1 -12.272 2.899 4.194 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -13.161 3.362 4.028 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 -12.376 2.081 5.395 0.00 0.00 +0.101 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 43 ATOM 43 C LIG 1 -8.753 -1.480 1.677 0.00 0.00 -0.011 C ATOM 44 C LIG 1 -9.530 -1.848 0.398 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -7.294 -1.942 1.513 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -9.356 -2.280 2.847 0.00 0.00 +0.013 C ENDBRANCH 33 43 ENDBRANCH 15 33 ENDBRANCH 9 12 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 O LIG 1 1.094 -3.161 -1.732 0.00 0.00 -0.487 OA BRANCH 47 51 ATOM 48 C LIG 1 4.671 -1.000 -1.910 0.00 0.00 -0.045 A ATOM 49 C LIG 1 4.147 -1.693 -3.012 0.00 0.00 +0.007 A ATOM 50 C LIG 1 2.950 -2.407 -2.902 0.00 0.00 +0.046 A ATOM 51 C LIG 1 2.258 -2.456 -1.692 0.00 0.00 +0.121 A ATOM 52 C LIG 1 2.778 -1.778 -0.590 0.00 0.00 +0.046 A ATOM 53 C LIG 1 3.976 -1.062 -0.692 0.00 0.00 +0.007 A BRANCH 48 54 ATOM 54 C LIG 1 5.990 -0.268 -2.056 0.00 0.00 +0.067 C BRANCH 54 55 ATOM 55 C LIG 1 6.140 1.031 -1.250 0.00 0.00 +0.163 C BRANCH 55 56 ATOM 56 C LIG 1 7.531 1.668 -1.496 0.00 0.00 +0.237 C ATOM 57 N LIG 1 8.421 1.546 -0.427 0.00 0.00 -0.284 N ATOM 58 C LIG 1 9.180 0.295 -0.335 0.00 0.00 +0.167 C ATOM 59 C LIG 1 10.430 0.336 -1.240 0.00 0.00 +0.067 C ATOM 60 C LIG 1 11.212 1.621 -1.096 0.00 0.00 -0.040 A ATOM 61 C LIG 1 10.594 2.781 -0.592 0.00 0.00 -0.027 A ATOM 62 C LIG 1 11.329 3.975 -0.507 0.00 0.00 +0.005 A ATOM 63 C LIG 1 12.659 4.015 -0.922 0.00 0.00 +0.000 A ATOM 64 C LIG 1 13.264 2.869 -1.433 0.00 0.00 +0.000 A ATOM 65 C LIG 1 12.543 1.682 -1.530 0.00 0.00 +0.004 A ATOM 66 C LIG 1 9.171 2.753 -0.081 0.00 0.00 +0.144 C ATOM 67 O LIG 1 7.786 2.314 -2.514 0.00 0.00 -0.274 OA BRANCH 58 68 ATOM 68 C LIG 1 9.559 -0.135 1.105 0.00 0.00 +0.234 C ATOM 69 N LIG 1 9.886 -1.470 1.210 0.00 0.00 -0.307 N ATOM 70 H LIG 1 9.902 -2.066 0.389 0.00 0.00 +0.149 HD ATOM 71 O LIG 1 9.587 0.628 2.062 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 C LIG 1 10.365 -2.061 2.457 0.00 0.00 +0.103 C ATOM 73 C LIG 1 10.068 -3.550 2.426 0.00 0.00 -0.024 A ATOM 74 C LIG 1 11.069 -4.507 2.153 0.00 0.00 -0.042 A ATOM 75 C LIG 1 10.718 -5.867 2.079 0.00 0.00 +0.004 A ATOM 76 C LIG 1 9.399 -6.278 2.274 0.00 0.00 +0.000 A ATOM 77 C LIG 1 8.407 -5.333 2.530 0.00 0.00 +0.000 A ATOM 78 C LIG 1 12.523 -4.114 1.995 0.00 0.00 +0.035 C ATOM 79 C LIG 1 12.716 -2.621 1.711 0.00 0.00 +0.007 C ATOM 80 C LIG 1 8.738 -3.979 2.606 0.00 0.00 +0.006 A ATOM 81 C LIG 1 11.861 -1.781 2.659 0.00 0.00 +0.027 C ENDBRANCH 69 72 ENDBRANCH 58 68 ENDBRANCH 55 56 BRANCH 55 83 ATOM 82 C LIG 1 4.907 3.135 -0.896 0.00 0.00 +0.230 C ATOM 83 N LIG 1 5.180 2.039 -1.703 0.00 0.00 -0.302 N ATOM 84 H LIG 1 5.150 2.209 -2.703 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 5.243 3.181 0.288 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C LIG 1 4.163 4.278 -1.612 0.00 0.00 +0.137 C ATOM 87 C LIG 1 4.845 5.623 -1.321 0.00 0.00 +0.034 C BRANCH 86 89 ATOM 88 C LIG 1 2.388 4.563 0.073 0.00 0.00 +0.101 C ATOM 89 N LIG 1 2.710 4.238 -1.316 0.00 0.00 -0.309 NA ATOM 90 H LIG 1 2.242 4.911 -1.917 0.00 0.00 +0.122 HD ENDBRANCH 86 89 ENDBRANCH 82 86 ENDBRANCH 55 83 ENDBRANCH 54 55 ENDBRANCH 48 54 ENDBRANCH 47 51 ENDBRANCH 1 47 TORSDOF 20