REMARK Name = BDB006027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.244 1.024 -0.080 0.00 0.00 +0.035 A ATOM 2 C LIG 1 0.651 0.178 -1.024 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.703 0.301 -1.356 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.491 1.292 -0.770 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -0.911 2.135 0.175 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.444 1.997 0.522 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 5.973 0.093 -0.662 0.00 0.00 +0.176 C ATOM 8 C LIG 1 7.509 0.259 -0.598 0.00 0.00 +0.238 C ATOM 9 O LIG 1 8.235 -0.534 -1.217 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 8.069 1.329 0.052 0.00 0.00 -0.285 N ATOM 11 C LIG 1 7.446 2.305 0.954 0.00 0.00 +0.078 C ATOM 12 C LIG 1 8.569 3.327 1.230 0.00 0.00 +0.025 C ATOM 13 C LIG 1 9.534 3.164 0.062 0.00 0.00 +0.034 C ATOM 14 C LIG 1 6.971 1.658 2.262 0.00 0.00 +0.041 C ATOM 15 C LIG 1 5.451 1.623 2.400 0.00 0.00 +0.111 C ATOM 16 N LIG 1 4.704 1.009 1.302 0.00 0.00 -0.283 N ATOM 17 C LIG 1 3.376 1.450 1.160 0.00 0.00 +0.307 C ATOM 18 N LIG 1 2.623 0.824 0.196 0.00 0.00 -0.269 N ATOM 19 H LIG 1 3.093 0.206 -0.463 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 2.944 2.333 1.901 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 9.460 1.671 -0.232 0.00 0.00 +0.162 C ATOM 22 C LIG 1 5.278 -0.197 0.676 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 4.633 -1.191 -2.325 0.00 0.00 +0.230 C ATOM 24 N LIG 1 5.790 -1.017 -1.617 0.00 0.00 -0.301 N ATOM 25 H LIG 1 6.657 -1.435 -1.950 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 3.608 -0.590 -1.996 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 4.645 -2.244 -3.468 0.00 0.00 +0.137 C ATOM 28 C LIG 1 5.936 -2.221 -4.285 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 2.907 -3.144 -4.917 0.00 0.00 +0.101 C ATOM 30 N LIG 1 3.513 -1.939 -4.373 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 2.809 -1.424 -3.834 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 10.452 0.876 0.642 0.00 0.00 +0.234 C ATOM 33 N LIG 1 11.710 0.761 0.066 0.00 0.00 -0.310 N ATOM 34 H LIG 1 11.790 0.924 -0.930 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 10.180 0.456 1.765 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 12.744 -0.009 0.688 0.00 0.00 +0.081 C ATOM 37 C LIG 1 13.782 0.659 1.575 0.00 0.00 +0.044 C ATOM 38 C LIG 1 14.164 0.113 0.218 0.00 0.00 +0.033 C BRANCH 37 39 ATOM 39 C LIG 1 14.237 -0.033 2.837 0.00 0.00 -0.007 A ATOM 40 C LIG 1 15.594 -0.280 3.106 0.00 0.00 +0.127 A ATOM 41 F LIG 1 16.525 0.096 2.214 0.00 0.00 -0.205 F ATOM 42 C LIG 1 16.018 -0.905 4.278 0.00 0.00 +0.038 A ATOM 43 C LIG 1 15.080 -1.297 5.229 0.00 0.00 +0.003 A ATOM 44 C LIG 1 13.725 -1.060 4.998 0.00 0.00 +0.000 A ATOM 45 C LIG 1 13.311 -0.433 3.817 0.00 0.00 +0.007 A ENDBRANCH 37 39 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 46 ATOM 46 N LIG 1 -2.845 1.353 -1.155 0.00 0.00 -0.269 N ATOM 47 H LIG 1 -3.108 0.688 -1.868 0.00 0.00 +0.156 HD ATOM 48 C LIG 1 -3.712 2.412 -0.994 0.00 0.00 +0.307 C ATOM 49 N LIG 1 -5.050 2.110 -1.287 0.00 0.00 -0.283 N ATOM 50 C LIG 1 -5.570 0.738 -1.419 0.00 0.00 +0.141 C ATOM 51 C LIG 1 -5.595 0.022 -0.055 0.00 0.00 +0.176 C ATOM 52 C LIG 1 -6.999 -0.072 0.586 0.00 0.00 +0.238 C ATOM 53 O LIG 1 -7.518 -1.171 0.832 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -7.656 1.082 0.966 0.00 0.00 -0.285 N ATOM 55 C LIG 1 -7.258 2.494 0.785 0.00 0.00 +0.078 C ATOM 56 C LIG 1 -8.262 3.283 1.649 0.00 0.00 +0.025 C ATOM 57 C LIG 1 -8.818 2.267 2.634 0.00 0.00 +0.034 C ATOM 58 C LIG 1 -7.357 2.962 -0.674 0.00 0.00 +0.041 C ATOM 59 C LIG 1 -8.832 0.971 1.835 0.00 0.00 +0.162 C ATOM 60 C LIG 1 -6.006 3.208 -1.343 0.00 0.00 +0.111 C ATOM 61 O LIG 1 -3.376 3.532 -0.620 0.00 0.00 -0.252 OA BRANCH 51 62 ATOM 62 N LIG 1 -5.001 -1.325 -0.076 0.00 0.00 -0.301 N ATOM 63 H LIG 1 -4.739 -1.693 0.829 0.00 0.00 +0.150 HD ATOM 64 C LIG 1 -5.378 -2.269 -1.021 0.00 0.00 +0.230 C ATOM 65 O LIG 1 -6.026 -1.962 -2.018 0.00 0.00 -0.274 OA BRANCH 64 66 ATOM 66 C LIG 1 -4.884 -3.703 -0.692 0.00 0.00 +0.137 C ATOM 67 C LIG 1 -3.372 -3.774 -0.908 0.00 0.00 +0.034 C BRANCH 66 68 ATOM 68 N LIG 1 -5.536 -4.731 -1.525 0.00 0.00 -0.309 NA ATOM 69 H LIG 1 -5.079 -5.630 -1.383 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 -6.953 -4.875 -1.214 0.00 0.00 +0.101 C ENDBRANCH 66 68 ENDBRANCH 64 66 ENDBRANCH 51 62 BRANCH 59 71 ATOM 71 C LIG 1 -10.101 0.780 0.979 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -10.241 -0.520 0.514 0.00 0.00 -0.310 N ATOM 73 H LIG 1 -9.391 -1.085 0.501 0.00 0.00 +0.149 HD ATOM 74 O LIG 1 -10.874 1.693 0.693 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 -11.289 -0.884 -0.390 0.00 0.00 +0.081 C ATOM 76 C LIG 1 -12.661 -1.243 0.145 0.00 0.00 +0.044 C ATOM 77 C LIG 1 -11.774 -2.301 -0.463 0.00 0.00 +0.033 C BRANCH 76 78 ATOM 78 C LIG 1 -13.901 -0.779 -0.578 0.00 0.00 -0.007 A ATOM 79 C LIG 1 -14.957 -1.659 -0.862 0.00 0.00 +0.127 A ATOM 80 F LIG 1 -14.858 -2.949 -0.505 0.00 0.00 -0.205 F ATOM 81 C LIG 1 -16.120 -1.238 -1.504 0.00 0.00 +0.038 A ATOM 82 C LIG 1 -16.259 0.095 -1.880 0.00 0.00 +0.003 A ATOM 83 C LIG 1 -15.234 0.997 -1.603 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -14.073 0.565 -0.955 0.00 0.00 +0.007 A ENDBRANCH 76 78 ENDBRANCH 72 75 ENDBRANCH 59 71 ENDBRANCH 4 46 TORSDOF 14