REMARK Name = BDB008404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.784 0.428 -0.171 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -3.143 -0.099 -1.370 0.00 0.00 +0.111 C ATOM 3 C LIG 1 -1.939 -0.948 -0.967 0.00 0.00 +0.054 C ATOM 4 C LIG 1 -0.904 -0.127 -0.180 0.00 0.00 +0.073 C ATOM 5 O LIG 1 0.089 0.375 -1.107 0.00 0.00 -0.373 OA ATOM 6 C LIG 1 1.398 -0.013 -0.663 0.00 0.00 +0.165 C ATOM 7 C LIG 1 1.267 -0.399 0.794 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -0.124 -1.016 0.796 0.00 0.00 +0.042 C ATOM 9 C LIG 1 -1.535 1.095 0.515 0.00 0.00 +0.054 C ATOM 10 C LIG 1 -2.962 0.804 0.970 0.00 0.00 +0.111 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -7.824 -0.133 0.454 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -6.967 0.309 1.434 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -5.645 0.494 1.251 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 -5.131 0.226 0.037 0.00 0.00 +0.218 A ATOM 15 N LIG 1 -5.894 -0.214 -0.977 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -7.214 -0.380 -0.754 0.00 0.00 +0.121 A BRANCH 11 20 ATOM 17 C LIG 1 -12.059 -1.502 1.496 0.00 0.00 +0.024 C ATOM 18 C LIG 1 -11.263 -1.780 0.208 0.00 0.00 +0.059 C ATOM 19 N LIG 1 -9.776 -1.677 0.365 0.00 0.00 -0.282 NA ATOM 20 C LIG 1 -9.305 -0.292 0.684 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -10.075 0.718 -0.126 0.00 0.00 +0.042 A ATOM 22 N LIG 1 -9.782 2.053 -0.233 0.00 0.00 -0.356 N ATOM 23 H LIG 1 -8.991 2.521 0.190 0.00 0.00 +0.166 HD ATOM 24 C LIG 1 -10.709 2.675 -1.041 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -11.622 1.703 -1.457 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -12.679 2.085 -2.306 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -12.788 3.421 -2.706 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -11.864 4.371 -2.275 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -10.805 4.016 -1.433 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -11.211 0.479 -0.869 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -11.787 -0.887 -0.960 0.00 0.00 +0.056 C BRANCH 19 32 ATOM 32 C LIG 1 -9.220 -2.670 1.323 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 -9.508 -4.152 1.028 0.00 0.00 +0.355 C ATOM 34 F LIG 1 -8.722 -4.925 1.824 0.00 0.00 -0.208 F ATOM 35 F LIG 1 -10.789 -4.462 1.354 0.00 0.00 -0.208 F ENDBRANCH 32 33 ENDBRANCH 19 32 ENDBRANCH 11 20 ENDBRANCH 1 14 BRANCH 7 36 ATOM 36 C LIG 1 2.332 -1.357 1.341 0.00 0.00 +0.090 C BRANCH 36 37 ATOM 37 N LIG 1 3.729 -0.923 1.403 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 4.470 -1.050 0.136 0.00 0.00 +0.110 C ATOM 39 C LIG 1 5.982 -0.782 0.336 0.00 0.00 +0.125 C ATOM 40 N LIG 1 6.196 0.565 0.926 0.00 0.00 -0.318 N ATOM 41 C LIG 1 7.563 0.930 0.900 0.00 0.00 +0.073 A ATOM 42 C LIG 1 8.476 0.263 0.037 0.00 0.00 +0.147 A ATOM 43 O LIG 1 8.133 -0.761 -0.814 0.00 0.00 -0.488 OA ATOM 44 C LIG 1 9.815 0.611 0.047 0.00 0.00 +0.025 A ATOM 45 C LIG 1 10.955 0.017 -0.706 0.00 0.00 +0.148 C ATOM 46 N LIG 1 12.075 0.864 -0.308 0.00 0.00 -0.281 N ATOM 47 C LIG 1 11.710 1.780 0.669 0.00 0.00 +0.248 C ATOM 48 O LIG 1 12.426 2.556 1.272 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 10.263 1.641 0.861 0.00 0.00 +0.045 A ATOM 50 C LIG 1 9.419 2.356 1.682 0.00 0.00 +0.015 A ATOM 51 C LIG 1 8.065 1.996 1.689 0.00 0.00 +0.027 A ATOM 52 C LIG 1 5.434 0.770 2.177 0.00 0.00 +0.121 C ATOM 53 C LIG 1 6.717 -0.859 -1.001 0.00 0.00 +0.252 C ATOM 54 C LIG 1 3.936 0.416 1.981 0.00 0.00 +0.103 C BRANCH 46 55 ATOM 55 C LIG 1 13.469 0.517 -0.557 0.00 0.00 +0.163 C ATOM 56 C LIG 1 13.918 -0.697 0.277 0.00 0.00 +0.240 C ATOM 57 O LIG 1 13.280 -1.174 1.212 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 15.123 -1.252 -0.092 0.00 0.00 -0.255 N ATOM 59 H LIG 1 15.389 -2.067 0.444 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 15.677 -1.190 -1.345 0.00 0.00 +0.219 C ATOM 61 O LIG 1 16.502 -2.019 -1.716 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 15.228 -0.046 -2.224 0.00 0.00 +0.098 C ATOM 63 C LIG 1 13.747 0.241 -2.032 0.00 0.00 +0.041 C ENDBRANCH 46 55 ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 7