REMARK Name = BDB006040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.082 -2.679 1.562 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.955 -1.636 1.988 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 -0.423 -0.199 2.022 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 -1.374 0.773 2.730 0.00 0.00 +0.106 C BRANCH 4 5 ATOM 5 N LIG 1 -2.727 0.739 2.215 0.00 0.00 -0.299 N ATOM 6 H LIG 1 -3.305 0.004 2.586 0.00 0.00 +0.150 HD ATOM 7 C LIG 1 -3.041 1.248 0.982 0.00 0.00 +0.302 C ATOM 8 N LIG 1 -4.371 1.096 0.584 0.00 0.00 -0.283 N ATOM 9 C LIG 1 -4.648 1.425 -0.829 0.00 0.00 +0.141 C ATOM 10 C LIG 1 -6.093 1.583 -1.317 0.00 0.00 +0.176 C ATOM 11 C LIG 1 -7.140 0.438 -1.335 0.00 0.00 +0.238 C ATOM 12 O LIG 1 -8.291 0.710 -1.708 0.00 0.00 -0.273 OA ATOM 13 N LIG 1 -6.880 -0.839 -0.902 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -5.649 -1.448 -0.431 0.00 0.00 +0.078 C ATOM 15 C LIG 1 -5.888 -2.942 -0.667 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -7.381 -3.131 -0.421 0.00 0.00 +0.034 C ATOM 17 C LIG 1 -5.366 -1.136 1.044 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -8.002 -1.780 -0.795 0.00 0.00 +0.162 C ATOM 19 C LIG 1 -5.373 0.360 1.357 0.00 0.00 +0.111 C ATOM 20 O LIG 1 -2.192 1.782 0.271 0.00 0.00 -0.253 OA BRANCH 10 21 ATOM 21 N LIG 1 -6.753 2.723 -0.659 0.00 0.00 -0.301 N ATOM 22 H LIG 1 -7.435 2.507 0.059 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -6.787 3.973 -1.238 0.00 0.00 +0.230 C ATOM 24 O LIG 1 -6.166 4.252 -2.261 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 -7.701 4.982 -0.508 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -9.157 4.679 -0.846 0.00 0.00 +0.034 C BRANCH 25 27 ATOM 27 N LIG 1 -7.396 6.371 -0.921 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 -7.241 6.346 -1.934 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 -6.175 6.858 -0.289 0.00 0.00 +0.101 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 10 21 BRANCH 18 30 ATOM 30 C LIG 1 -8.970 -1.336 0.328 0.00 0.00 +0.234 C ATOM 31 N LIG 1 -10.248 -1.845 0.198 0.00 0.00 -0.310 N ATOM 32 H LIG 1 -10.520 -2.140 -0.737 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -8.613 -0.649 1.284 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 -11.331 -1.389 1.075 0.00 0.00 +0.080 C ATOM 35 C LIG 1 -12.729 -1.754 0.505 0.00 0.00 +0.039 C ATOM 36 C LIG 1 -13.855 -1.183 1.392 0.00 0.00 +0.010 C ATOM 37 C LIG 1 -13.469 -1.045 2.865 0.00 0.00 +0.001 C ATOM 38 C LIG 1 -12.454 -2.098 3.283 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -11.151 -1.964 2.496 0.00 0.00 +0.023 C BRANCH 35 40 ATOM 40 C LIG 1 -12.969 -1.345 -0.945 0.00 0.00 -0.043 A ATOM 41 C LIG 1 -12.502 -0.126 -1.463 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -12.717 0.209 -2.800 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -13.431 -0.652 -3.632 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -13.914 -1.858 -3.129 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -13.682 -2.205 -1.795 0.00 0.00 +0.004 A ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 18 30 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 0.278 -2.861 0.053 0.00 0.00 +0.019 C BRANCH 46 47 ATOM 47 C LIG 1 0.934 -1.703 -0.695 0.00 0.00 +0.106 C BRANCH 47 59 ATOM 48 C LIG 1 6.803 -1.392 -0.034 0.00 0.00 +0.176 C ATOM 49 C LIG 1 7.402 -0.366 0.951 0.00 0.00 +0.238 C ATOM 50 O LIG 1 8.253 -0.689 1.783 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 6.948 0.938 0.881 0.00 0.00 -0.285 N ATOM 52 C LIG 1 5.756 1.412 0.181 0.00 0.00 +0.078 C ATOM 53 C LIG 1 5.982 2.928 0.139 0.00 0.00 +0.025 C ATOM 54 C LIG 1 6.623 3.207 1.498 0.00 0.00 +0.034 C ATOM 55 C LIG 1 4.426 1.104 0.908 0.00 0.00 +0.041 C ATOM 56 C LIG 1 4.250 -0.281 1.534 0.00 0.00 +0.111 C ATOM 57 N LIG 1 4.370 -1.396 0.600 0.00 0.00 -0.283 N ATOM 58 C LIG 1 3.318 -1.925 -0.139 0.00 0.00 +0.302 C ATOM 59 N LIG 1 2.143 -1.225 -0.052 0.00 0.00 -0.299 N ATOM 60 H LIG 1 2.234 -0.228 -0.007 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 3.410 -2.962 -0.789 0.00 0.00 -0.253 OA ATOM 62 C LIG 1 7.541 1.992 1.722 0.00 0.00 +0.162 C ATOM 63 C LIG 1 5.641 -2.137 0.626 0.00 0.00 +0.141 C BRANCH 48 65 ATOM 64 C LIG 1 8.698 -2.044 -1.491 0.00 0.00 +0.230 C ATOM 65 N LIG 1 7.861 -2.311 -0.430 0.00 0.00 -0.301 N ATOM 66 H LIG 1 8.198 -3.019 0.215 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 8.588 -1.031 -2.181 0.00 0.00 -0.274 OA BRANCH 64 68 ATOM 68 C LIG 1 9.810 -3.096 -1.691 0.00 0.00 +0.137 C ATOM 69 C LIG 1 10.287 -3.143 -3.141 0.00 0.00 +0.034 C BRANCH 68 71 ATOM 70 C LIG 1 8.441 -5.134 -1.930 0.00 0.00 +0.101 C ATOM 71 N LIG 1 9.424 -4.416 -1.124 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 10.264 -4.992 -1.054 0.00 0.00 +0.122 HD ENDBRANCH 68 71 ENDBRANCH 64 68 ENDBRANCH 48 65 BRANCH 62 73 ATOM 73 C LIG 1 8.986 2.438 1.407 0.00 0.00 +0.234 C ATOM 74 N LIG 1 9.565 1.933 0.266 0.00 0.00 -0.310 N ATOM 75 H LIG 1 9.055 1.250 -0.284 0.00 0.00 +0.149 HD ATOM 76 O LIG 1 9.547 3.274 2.115 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 C LIG 1 10.808 2.493 -0.264 0.00 0.00 +0.080 C ATOM 78 C LIG 1 11.751 1.442 -0.910 0.00 0.00 +0.039 C ATOM 79 C LIG 1 13.047 2.126 -1.418 0.00 0.00 +0.010 C ATOM 80 C LIG 1 12.891 3.597 -1.793 0.00 0.00 +0.001 C ATOM 81 C LIG 1 11.497 3.889 -2.317 0.00 0.00 +0.002 C ATOM 82 C LIG 1 10.434 3.618 -1.255 0.00 0.00 +0.023 C BRANCH 78 83 ATOM 83 C LIG 1 12.156 0.242 -0.054 0.00 0.00 -0.043 A ATOM 84 C LIG 1 12.732 -0.875 -0.685 0.00 0.00 +0.004 A ATOM 85 C LIG 1 13.154 -1.988 0.049 0.00 0.00 +0.000 A ATOM 86 C LIG 1 12.997 -2.009 1.430 0.00 0.00 +0.000 A ATOM 87 C LIG 1 12.430 -0.911 2.074 0.00 0.00 +0.000 A ATOM 88 C LIG 1 12.017 0.207 1.339 0.00 0.00 +0.004 A ENDBRANCH 78 83 ENDBRANCH 74 77 ENDBRANCH 62 73 ENDBRANCH 47 59 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19