REMARK Name = BDB042907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.833 -1.661 0.928 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 1.018 -0.528 1.465 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -0.111 -0.962 0.494 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.920 0.173 -0.132 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -2.298 -0.012 0.363 0.00 0.00 -0.310 N ATOM 6 C LIG 1 -2.268 -0.983 1.469 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -1.144 -1.932 1.064 0.00 0.00 +0.030 C ATOM 8 C LIG 1 1.055 -1.547 -0.336 0.00 0.00 +0.094 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.906 1.207 0.723 0.00 0.00 +0.187 A ATOM 10 C LIG 1 -3.906 1.788 -0.072 0.00 0.00 +0.280 A ATOM 11 N LIG 1 -4.393 3.015 0.223 0.00 0.00 -0.106 NA ATOM 12 N LIG 1 -3.946 3.646 1.334 0.00 0.00 -0.134 NA ATOM 13 C LIG 1 -3.015 3.032 2.087 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -2.448 1.845 1.824 0.00 0.00 -0.214 NA BRANCH 10 15 ATOM 15 O LIG 1 -4.410 1.261 -1.240 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.703 -0.080 -1.283 0.00 0.00 +0.143 A ATOM 17 C LIG 1 -5.609 -0.726 -0.429 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.848 -2.099 -0.558 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -5.214 -2.804 -1.572 0.00 0.00 +0.124 A ATOM 20 F LIG 1 -5.444 -4.116 -1.706 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -4.350 -2.170 -2.458 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -4.100 -0.804 -2.319 0.00 0.00 +0.050 A BRANCH 17 23 ATOM 23 C LIG 1 -6.328 -0.027 0.648 0.00 0.00 +0.251 C ATOM 24 N LIG 1 -7.463 0.733 0.338 0.00 0.00 -0.292 N ATOM 25 O LIG 1 -5.890 -0.205 1.783 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -7.998 0.881 -1.039 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -8.001 2.339 -1.501 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -9.380 0.239 -1.183 0.00 0.00 +0.028 C ENDBRANCH 24 26 BRANCH 24 29 ATOM 29 C LIG 1 -8.197 1.397 1.441 0.00 0.00 +0.070 C ATOM 30 C LIG 1 -8.783 0.399 2.444 0.00 0.00 +0.028 C ATOM 31 C LIG 1 -7.363 2.472 2.140 0.00 0.00 +0.028 C ENDBRANCH 24 29 ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 5 9 BRANCH 1 32 ATOM 32 C LIG 1 3.260 -1.289 0.765 0.00 0.00 +0.059 C BRANCH 32 34 ATOM 33 C LIG 1 3.777 -2.576 -1.434 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.098 -2.409 0.056 0.00 0.00 -0.000 C ATOM 35 C LIG 1 4.014 -3.771 0.753 0.00 0.00 +0.009 C ENDBRANCH 32 34 BRANCH 32 36 ATOM 36 C LIG 1 3.843 -0.962 2.177 0.00 0.00 +0.020 C BRANCH 36 37 ATOM 37 C LIG 1 5.340 -0.619 2.249 0.00 0.00 +0.017 C BRANCH 37 38 ATOM 38 C LIG 1 5.730 0.583 1.373 0.00 0.00 +0.084 C BRANCH 38 39 ATOM 39 N LIG 1 7.149 0.968 1.373 0.00 0.00 -0.305 NA ATOM 40 C LIG 1 7.642 1.294 2.711 0.00 0.00 +0.104 C BRANCH 39 41 ATOM 41 C LIG 1 8.049 0.011 0.702 0.00 0.00 +0.093 C BRANCH 41 42 ATOM 42 C LIG 1 7.974 0.084 -0.830 0.00 0.00 +0.111 C BRANCH 42 43 ATOM 43 C LIG 1 8.820 1.206 -1.421 0.00 0.00 +0.216 C ATOM 44 N LIG 1 8.643 1.472 -2.781 0.00 0.00 -0.308 N ATOM 45 C LIG 1 9.297 2.648 -3.334 0.00 0.00 +0.131 C ATOM 46 C LIG 1 7.581 0.891 -3.587 0.00 0.00 +0.131 C ATOM 47 O LIG 1 9.656 1.810 -0.747 0.00 0.00 -0.276 OA ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 15