REMARK Name = BDB021100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.128 -2.991 0.756 0.00 0.00 +0.161 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.263 -2.718 0.571 0.00 0.00 -0.377 OA BRANCH 2 3 ATOM 3 C LIG 1 1.794 -3.422 -0.559 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 C LIG 1 3.294 -3.143 -0.690 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 O LIG 1 3.583 -1.893 -1.325 0.00 0.00 -0.375 OA BRANCH 5 6 ATOM 6 C LIG 1 3.270 -0.756 -0.513 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 C LIG 1 3.952 0.487 -1.093 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 O LIG 1 5.382 0.466 -1.008 0.00 0.00 -0.377 OA BRANCH 8 9 ATOM 9 C LIG 1 5.884 0.576 0.322 0.00 0.00 +0.161 C BRANCH 9 10 ATOM 10 C LIG 1 7.380 0.860 0.271 0.00 0.00 +0.047 C BRANCH 10 11 ATOM 11 C LIG 1 7.673 2.200 -0.398 0.00 0.00 +0.106 C BRANCH 11 12 ATOM 12 N LIG 1 9.089 2.505 -0.360 0.00 0.00 -0.312 N ATOM 13 H LIG 1 9.736 1.772 -0.660 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 9.548 3.803 -0.480 0.00 0.00 +0.251 C ATOM 15 O LIG 1 8.821 4.793 -0.439 0.00 0.00 -0.272 OA BRANCH 14 16 ATOM 16 C LIG 1 11.067 3.925 -0.594 0.00 0.00 +0.324 C BRANCH 16 17 ATOM 17 O LIG 1 11.583 2.744 -1.207 0.00 0.00 -0.482 OA BRANCH 17 18 ATOM 18 C LIG 1 12.830 2.377 -0.810 0.00 0.00 +0.134 A ATOM 19 C LIG 1 13.079 1.033 -0.622 0.00 0.00 +0.091 A ATOM 20 C LIG 1 12.182 -0.121 -0.693 0.00 0.00 +0.258 C ATOM 21 N LIG 1 12.958 -1.232 -0.492 0.00 0.00 -0.222 N ATOM 22 C LIG 1 14.247 -0.890 -0.183 0.00 0.00 +0.255 C ATOM 23 O LIG 1 15.177 -1.603 0.144 0.00 0.00 -0.270 OA ATOM 24 O LIG 1 10.980 -0.059 -0.874 0.00 0.00 -0.269 OA ATOM 25 C LIG 1 14.335 0.564 -0.293 0.00 0.00 +0.053 A ATOM 26 C LIG 1 15.413 1.411 -0.123 0.00 0.00 +0.014 A ATOM 27 C LIG 1 15.185 2.777 -0.311 0.00 0.00 +0.004 A ATOM 28 C LIG 1 13.903 3.259 -0.660 0.00 0.00 +0.046 A BRANCH 21 29 ATOM 29 C LIG 1 12.401 -2.571 -0.384 0.00 0.00 +0.171 C ATOM 30 C LIG 1 12.211 -2.933 1.093 0.00 0.00 +0.240 C ATOM 31 O LIG 1 12.109 -2.102 1.995 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 12.093 -4.278 1.365 0.00 0.00 -0.255 N ATOM 33 H LIG 1 11.951 -4.521 2.336 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 12.284 -5.332 0.507 0.00 0.00 +0.219 C ATOM 35 O LIG 1 12.214 -6.492 0.903 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 12.523 -4.989 -0.946 0.00 0.00 +0.098 C ATOM 37 C LIG 1 13.224 -3.647 -1.089 0.00 0.00 +0.041 C ENDBRANCH 21 29 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 38 ATOM 38 C LIG 1 -0.602 -2.220 1.983 0.00 0.00 +0.047 C BRANCH 38 39 ATOM 39 C LIG 1 -2.064 -2.492 2.305 0.00 0.00 +0.107 C BRANCH 39 41 ATOM 40 C LIG 1 -4.264 -2.373 1.228 0.00 0.00 +0.244 C ATOM 41 N LIG 1 -2.961 -1.919 1.319 0.00 0.00 -0.311 N ATOM 42 H LIG 1 -2.797 -0.956 1.054 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -4.692 -3.337 1.849 0.00 0.00 -0.270 OA BRANCH 40 47 ATOM 44 C LIG 1 -6.959 -0.097 -1.240 0.00 0.00 +0.076 A ATOM 45 C LIG 1 -5.592 -0.206 -1.596 0.00 0.00 +0.142 A ATOM 46 C LIG 1 -4.705 -0.943 -0.803 0.00 0.00 +0.060 A ATOM 47 C LIG 1 -5.172 -1.587 0.350 0.00 0.00 +0.040 A ATOM 48 C LIG 1 -6.524 -1.514 0.687 0.00 0.00 +0.015 A ATOM 49 C LIG 1 -7.403 -0.766 -0.098 0.00 0.00 +0.028 A BRANCH 44 50 ATOM 50 N LIG 1 -7.800 0.676 -2.053 0.00 0.00 -0.281 N ATOM 51 H LIG 1 -7.347 1.050 -2.879 0.00 0.00 +0.155 HD BRANCH 50 58 ATOM 52 C LIG 1 -12.502 2.772 0.813 0.00 0.00 +0.161 C ATOM 53 N LIG 1 -11.852 1.492 0.399 0.00 0.00 -0.299 N ATOM 54 C LIG 1 -10.998 1.712 -0.711 0.00 0.00 +0.149 A ATOM 55 C LIG 1 -11.421 2.591 -1.716 0.00 0.00 +0.095 A ATOM 56 C LIG 1 -10.586 2.690 -2.811 0.00 0.00 +0.141 A ATOM 57 N LIG 1 -9.412 2.046 -2.923 0.00 0.00 -0.221 NA ATOM 58 C LIG 1 -9.056 1.251 -1.904 0.00 0.00 +0.221 A ATOM 59 N LIG 1 -12.647 3.306 -1.605 0.00 0.00 -0.269 N ATOM 60 C LIG 1 -13.222 3.967 -2.764 0.00 0.00 +0.138 C ATOM 61 N LIG 1 -9.820 1.058 -0.815 0.00 0.00 -0.197 NA ATOM 62 C LIG 1 -13.328 3.325 -0.386 0.00 0.00 +0.240 C ATOM 63 O LIG 1 -14.450 3.816 -0.266 0.00 0.00 -0.273 OA BRANCH 53 64 ATOM 64 C LIG 1 -11.563 0.443 1.379 0.00 0.00 +0.076 C ATOM 65 C LIG 1 -10.325 0.670 2.236 0.00 0.00 +0.022 C ATOM 66 C LIG 1 -10.094 -0.691 2.886 0.00 0.00 +0.002 C ATOM 67 C LIG 1 -10.691 -1.736 1.936 0.00 0.00 +0.002 C ATOM 68 C LIG 1 -11.395 -0.969 0.816 0.00 0.00 +0.022 C ENDBRANCH 53 64 BRANCH 52 70 ATOM 69 C LIG 1 -13.730 4.031 2.683 0.00 0.00 +0.006 C ATOM 70 C LIG 1 -13.379 2.673 2.079 0.00 0.00 +0.028 C ENDBRANCH 52 70 ENDBRANCH 50 58 ENDBRANCH 44 50 BRANCH 45 71 ATOM 71 O LIG 1 -5.238 0.468 -2.745 0.00 0.00 -0.493 OA ATOM 72 C LIG 1 -3.915 0.280 -3.230 0.00 0.00 +0.277 C ENDBRANCH 45 71 ENDBRANCH 40 47 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 24