REMARK Name = BDB005542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.580 1.325 -1.071 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.280 0.229 -0.256 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.049 -1.173 -0.827 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -1.671 -2.304 0.002 0.00 0.00 +0.009 C BRANCH 4 5 ATOM 5 C LIG 1 -3.161 -2.171 0.321 0.00 0.00 +0.096 C BRANCH 5 6 ATOM 6 C LIG 1 -4.073 -2.178 -0.901 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -5.425 -1.880 -0.690 0.00 0.00 -0.299 N ATOM 8 C LIG 1 -6.045 -1.828 0.640 0.00 0.00 +0.139 C ATOM 9 C LIG 1 -6.050 -0.409 1.217 0.00 0.00 +0.176 C ATOM 10 C LIG 1 -7.474 0.168 1.242 0.00 0.00 +0.238 C ATOM 11 O LIG 1 -8.098 0.257 2.310 0.00 0.00 -0.273 OA ATOM 12 N LIG 1 -8.043 0.571 0.055 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -7.543 0.367 -1.320 0.00 0.00 +0.078 C ATOM 14 C LIG 1 -8.475 1.233 -2.192 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -9.098 2.228 -1.221 0.00 0.00 +0.032 C ATOM 16 C LIG 1 -7.622 -1.107 -1.757 0.00 0.00 +0.041 C ATOM 17 C LIG 1 -9.226 1.429 0.070 0.00 0.00 +0.142 C ATOM 18 C LIG 1 -6.272 -1.812 -1.877 0.00 0.00 +0.109 C ATOM 19 O LIG 1 -3.643 -2.439 -2.024 0.00 0.00 -0.276 OA BRANCH 17 20 ATOM 20 C LIG 1 -10.459 0.579 0.149 0.00 0.00 +0.129 A ATOM 21 N LIG 1 -10.782 -0.087 1.307 0.00 0.00 -0.340 N ATOM 22 H LIG 1 -10.213 -0.086 2.145 0.00 0.00 +0.167 HD ATOM 23 C LIG 1 -11.948 -0.777 1.102 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -12.300 -0.492 -0.217 0.00 0.00 +0.097 A ATOM 25 C LIG 1 -13.475 -1.063 -0.765 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -14.235 -1.898 0.086 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -13.852 -2.162 1.404 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -12.692 -1.606 1.942 0.00 0.00 +0.028 A ATOM 29 N LIG 1 -11.360 0.348 -0.784 0.00 0.00 -0.230 NA BRANCH 25 30 ATOM 30 C LIG 1 -13.877 -0.787 -2.155 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -13.876 0.520 -2.672 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -14.292 0.785 -3.979 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -14.708 -0.255 -4.806 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -14.707 -1.560 -4.322 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -14.301 -1.822 -3.009 0.00 0.00 +0.008 A ENDBRANCH 25 30 ENDBRANCH 17 20 BRANCH 9 36 ATOM 36 N LIG 1 -5.561 -0.410 2.604 0.00 0.00 -0.301 N ATOM 37 H LIG 1 -6.257 -0.658 3.300 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -4.567 0.447 3.021 0.00 0.00 +0.230 C ATOM 39 O LIG 1 -3.970 1.188 2.242 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.272 0.458 4.539 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -4.458 -0.891 5.231 0.00 0.00 +0.034 C BRANCH 40 42 ATOM 42 N LIG 1 -4.968 1.564 5.230 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 -4.621 2.443 4.837 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 -6.419 1.555 5.122 0.00 0.00 +0.101 C ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 9 36 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 0.949 1.344 -0.966 0.00 0.00 +0.000 C BRANCH 45 46 ATOM 46 C LIG 1 1.442 1.871 0.384 0.00 0.00 +0.009 C BRANCH 46 47 ATOM 47 C LIG 1 2.965 1.803 0.526 0.00 0.00 +0.096 C BRANCH 47 58 ATOM 48 C LIG 1 6.104 0.385 0.050 0.00 0.00 +0.176 C ATOM 49 C LIG 1 7.578 0.157 -0.338 0.00 0.00 +0.238 C ATOM 50 O LIG 1 8.294 -0.574 0.354 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 8.082 0.845 -1.424 0.00 0.00 -0.287 N ATOM 52 C LIG 1 7.288 1.642 -2.371 0.00 0.00 +0.078 C ATOM 53 C LIG 1 8.057 1.488 -3.687 0.00 0.00 +0.025 C ATOM 54 C LIG 1 9.506 1.379 -3.249 0.00 0.00 +0.032 C ATOM 55 C LIG 1 7.206 3.095 -1.876 0.00 0.00 +0.041 C ATOM 56 C LIG 1 5.808 3.507 -1.398 0.00 0.00 +0.109 C ATOM 57 N LIG 1 5.114 2.633 -0.448 0.00 0.00 -0.299 N ATOM 58 C LIG 1 3.721 2.780 -0.369 0.00 0.00 +0.216 C ATOM 59 O LIG 1 3.140 3.666 -0.996 0.00 0.00 -0.276 OA ATOM 60 C LIG 1 9.427 0.561 -1.953 0.00 0.00 +0.142 C ATOM 61 C LIG 1 5.890 1.834 0.517 0.00 0.00 +0.139 C BRANCH 60 62 ATOM 62 C LIG 1 10.545 0.954 -1.035 0.00 0.00 +0.129 A ATOM 63 N LIG 1 10.385 1.778 0.052 0.00 0.00 -0.340 N ATOM 64 H LIG 1 9.505 2.150 0.374 0.00 0.00 +0.167 HD ATOM 65 C LIG 1 11.611 2.007 0.621 0.00 0.00 +0.067 A ATOM 66 C LIG 1 12.500 1.258 -0.148 0.00 0.00 +0.097 A ATOM 67 C LIG 1 13.878 1.250 0.182 0.00 0.00 +0.010 A ATOM 68 C LIG 1 14.269 2.043 1.287 0.00 0.00 +0.011 A ATOM 69 C LIG 1 13.350 2.791 2.030 0.00 0.00 +0.003 A ATOM 70 C LIG 1 11.992 2.783 1.716 0.00 0.00 +0.028 A ATOM 71 N LIG 1 11.814 0.623 -1.169 0.00 0.00 -0.230 NA BRANCH 67 72 ATOM 72 C LIG 1 14.850 0.450 -0.591 0.00 0.00 -0.016 A ATOM 73 C LIG 1 14.814 0.395 -1.996 0.00 0.00 +0.008 A ATOM 74 C LIG 1 15.748 -0.358 -2.718 0.00 0.00 +0.001 A ATOM 75 C LIG 1 16.748 -1.061 -2.051 0.00 0.00 +0.000 A ATOM 76 C LIG 1 16.807 -1.022 -0.661 0.00 0.00 +0.001 A ATOM 77 C LIG 1 15.864 -0.277 0.059 0.00 0.00 +0.008 A ENDBRANCH 67 72 ENDBRANCH 60 62 BRANCH 48 79 ATOM 78 C LIG 1 5.011 -1.673 0.882 0.00 0.00 +0.230 C ATOM 79 N LIG 1 5.805 -0.567 1.127 0.00 0.00 -0.301 N ATOM 80 H LIG 1 6.562 -0.714 1.788 0.00 0.00 +0.150 HD ATOM 81 O LIG 1 4.353 -1.803 -0.150 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 C LIG 1 5.044 -2.744 1.998 0.00 0.00 +0.137 C ATOM 83 C LIG 1 6.152 -3.741 1.653 0.00 0.00 +0.034 C BRANCH 82 85 ATOM 84 C LIG 1 3.605 -4.423 3.064 0.00 0.00 +0.101 C ATOM 85 N LIG 1 3.698 -3.331 2.112 0.00 0.00 -0.309 NA ATOM 86 H LIG 1 3.400 -3.638 1.184 0.00 0.00 +0.122 HD ENDBRANCH 82 85 ENDBRANCH 78 82 ENDBRANCH 48 79 ENDBRANCH 47 58 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19