REMARK Name = BDB042223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.586 -0.477 -0.222 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.995 -0.561 -1.692 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.346 0.786 -2.331 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 2.635 1.451 -1.844 0.00 0.00 +0.009 C BRANCH 4 5 ATOM 5 C LIG 1 2.489 2.224 -0.533 0.00 0.00 +0.096 C BRANCH 5 6 ATOM 6 C LIG 1 3.548 3.308 -0.434 0.00 0.00 +0.216 C ATOM 7 N LIG 1 4.848 2.937 -0.104 0.00 0.00 -0.299 N ATOM 8 C LIG 1 5.839 4.015 -0.034 0.00 0.00 +0.126 C ATOM 9 C LIG 1 7.319 3.555 -0.045 0.00 0.00 +0.071 C ATOM 10 C LIG 1 8.008 3.930 1.278 0.00 0.00 +0.026 C ATOM 11 N LIG 1 7.544 2.119 -0.331 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 6.675 1.301 0.536 0.00 0.00 +0.103 C ATOM 13 C LIG 1 5.180 1.685 0.575 0.00 0.00 +0.123 C ATOM 14 O LIG 1 3.249 4.473 -0.704 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.340 1.814 -1.768 0.00 0.00 +0.103 C BRANCH 15 16 ATOM 16 C LIG 1 7.964 0.456 -2.247 0.00 0.00 +0.071 C ATOM 17 N LIG 1 9.444 0.376 -2.300 0.00 0.00 -0.290 NA ATOM 18 C LIG 1 10.030 1.196 -3.366 0.00 0.00 +0.088 C ATOM 19 C LIG 1 9.505 0.799 -4.754 0.00 0.00 +0.000 C ATOM 20 C LIG 1 10.043 -0.571 -5.184 0.00 0.00 +0.009 C ATOM 21 C LIG 1 7.975 0.839 -4.776 0.00 0.00 +0.006 C ATOM 22 C LIG 1 7.376 0.049 -3.615 0.00 0.00 +0.020 C BRANCH 17 23 ATOM 23 C LIG 1 10.072 0.664 -0.995 0.00 0.00 +0.181 C BRANCH 23 24 ATOM 24 C LIG 1 11.440 -0.032 -0.805 0.00 0.00 +0.234 C ATOM 25 N LIG 1 11.977 0.109 0.484 0.00 0.00 -0.268 N ATOM 26 C LIG 1 12.982 -0.650 1.047 0.00 0.00 +0.057 A ATOM 27 C LIG 1 13.752 -1.671 0.399 0.00 0.00 +0.034 A ATOM 28 C LIG 1 14.497 -2.524 1.115 0.00 0.00 +0.023 A ATOM 29 C LIG 1 14.547 -2.369 2.606 0.00 0.00 +0.255 A ATOM 30 N LIG 1 13.948 -1.220 3.143 0.00 0.00 -0.313 N ATOM 31 C LIG 1 14.064 -1.049 4.578 0.00 0.00 +0.152 C ATOM 32 O LIG 1 15.127 -3.210 3.292 0.00 0.00 -0.267 OA ATOM 33 C LIG 1 13.127 -0.416 2.359 0.00 0.00 +0.050 A ATOM 34 C LIG 1 12.245 0.729 2.815 0.00 0.00 +0.023 C ATOM 35 C LIG 1 13.052 2.000 3.125 0.00 0.00 +0.019 C ATOM 36 C LIG 1 11.292 0.398 3.970 0.00 0.00 +0.019 C ATOM 37 C LIG 1 11.404 0.969 1.530 0.00 0.00 +0.126 C ATOM 38 O LIG 1 11.972 -0.696 -1.696 0.00 0.00 -0.274 OA BRANCH 28 39 ATOM 39 C LIG 1 15.274 -3.655 0.504 0.00 0.00 +0.075 C BRANCH 39 40 ATOM 40 C LIG 1 16.705 -3.306 0.155 0.00 0.00 -0.043 A ATOM 41 C LIG 1 17.099 -3.184 -1.187 0.00 0.00 +0.007 A ATOM 42 C LIG 1 18.422 -2.882 -1.515 0.00 0.00 +0.038 A ATOM 43 C LIG 1 19.355 -2.694 -0.500 0.00 0.00 +0.123 A ATOM 44 F LIG 1 20.623 -2.399 -0.817 0.00 0.00 -0.205 F ATOM 45 C LIG 1 18.986 -2.800 0.831 0.00 0.00 +0.038 A ATOM 46 C LIG 1 17.667 -3.112 1.161 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 -0.033 -1.774 0.310 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 C LIG 1 -1.416 -2.129 -0.251 0.00 0.00 +0.009 C BRANCH 48 49 ATOM 49 C LIG 1 -2.523 -1.125 0.084 0.00 0.00 +0.096 C BRANCH 49 55 ATOM 50 N LIG 1 -6.288 1.177 2.588 0.00 0.00 -0.295 NA ATOM 51 C LIG 1 -5.272 1.901 1.809 0.00 0.00 +0.071 C ATOM 52 C LIG 1 -5.808 2.966 0.849 0.00 0.00 +0.026 C ATOM 53 C LIG 1 -4.263 0.962 1.100 0.00 0.00 +0.126 C ATOM 54 N LIG 1 -3.774 -0.116 1.969 0.00 0.00 -0.299 N ATOM 55 C LIG 1 -2.921 -1.130 1.555 0.00 0.00 +0.216 C ATOM 56 O LIG 1 -2.535 -2.008 2.324 0.00 0.00 -0.276 OA ATOM 57 C LIG 1 -4.214 -0.062 3.364 0.00 0.00 +0.123 C ATOM 58 C LIG 1 -5.741 0.126 3.459 0.00 0.00 +0.103 C BRANCH 50 59 ATOM 59 C LIG 1 -7.584 0.875 1.974 0.00 0.00 +0.105 C BRANCH 59 61 ATOM 60 N LIG 1 -8.999 0.192 -0.021 0.00 0.00 -0.287 NA ATOM 61 C LIG 1 -7.673 0.040 0.657 0.00 0.00 +0.085 C ATOM 62 C LIG 1 -7.255 -1.449 0.831 0.00 0.00 +0.101 C ATOM 63 N LIG 1 -7.299 -2.226 -0.419 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 -7.125 -3.210 -0.223 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 -8.582 -2.066 -1.116 0.00 0.00 +0.065 C ATOM 66 C LIG 1 -8.492 -2.748 -2.481 0.00 0.00 +0.025 C ATOM 67 C LIG 1 -8.961 -0.575 -1.288 0.00 0.00 +0.103 C BRANCH 60 68 ATOM 68 C LIG 1 -10.155 -0.178 0.829 0.00 0.00 +0.181 C BRANCH 68 75 ATOM 69 C LIG 1 -17.095 -1.222 1.174 0.00 0.00 +0.020 C ATOM 70 C LIG 1 -16.078 -1.862 0.232 0.00 0.00 +0.085 C ATOM 71 C LIG 1 -14.652 -1.609 0.637 0.00 0.00 -0.031 C ATOM 72 C LIG 1 -13.923 -2.321 1.755 0.00 0.00 +0.005 C ATOM 73 C LIG 1 -12.497 -1.740 1.595 0.00 0.00 +0.124 C ATOM 74 N LIG 1 -12.573 -0.736 0.521 0.00 0.00 -0.270 N ATOM 75 C LIG 1 -11.513 0.089 0.134 0.00 0.00 +0.234 C ATOM 76 O LIG 1 -11.631 1.000 -0.688 0.00 0.00 -0.274 OA ATOM 77 C LIG 1 -13.899 -3.841 1.560 0.00 0.00 +0.017 C ATOM 78 C LIG 1 -14.475 -1.978 3.141 0.00 0.00 +0.017 C ATOM 79 C LIG 1 -13.848 -0.748 -0.006 0.00 0.00 +0.037 C ATOM 80 C LIG 1 -14.324 0.019 -1.125 0.00 0.00 +0.031 C ATOM 81 C LIG 1 -15.507 -0.224 -1.720 0.00 0.00 +0.002 C ATOM 82 C LIG 1 -16.356 -1.331 -1.180 0.00 0.00 +0.166 C ATOM 83 O LIG 1 -17.298 -1.768 -1.843 0.00 0.00 -0.292 OA BRANCH 81 84 ATOM 84 C LIG 1 -15.997 0.517 -2.929 0.00 0.00 +0.073 C BRANCH 84 85 ATOM 85 C LIG 1 -16.882 1.690 -2.571 0.00 0.00 -0.043 A ATOM 86 C LIG 1 -18.222 1.488 -2.202 0.00 0.00 +0.007 A ATOM 87 C LIG 1 -19.028 2.569 -1.845 0.00 0.00 +0.038 A ATOM 88 C LIG 1 -18.501 3.854 -1.863 0.00 0.00 +0.123 A ATOM 89 F LIG 1 -19.274 4.892 -1.518 0.00 0.00 -0.205 F ATOM 90 C LIG 1 -17.181 4.077 -2.230 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -16.369 2.996 -2.583 0.00 0.00 +0.007 A ENDBRANCH 84 85 ENDBRANCH 81 84 ENDBRANCH 68 75 ENDBRANCH 60 68 ENDBRANCH 59 61 ENDBRANCH 50 59 ENDBRANCH 49 55 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 21