REMARK Name = BDB025878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.755 -0.721 -0.428 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.380 0.639 -0.323 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.953 1.024 -0.491 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.943 0.068 -0.765 0.00 0.00 +0.015 A ATOM 5 C LIG 1 1.555 -1.276 -0.873 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.464 -2.230 -1.130 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.229 -1.672 -0.708 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.727 -1.014 1.417 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.822 -2.228 1.174 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.379 -2.975 0.012 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.877 -4.288 0.429 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.416 -3.054 -1.117 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.090 -3.558 -2.401 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.762 -1.674 -1.423 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.117 -1.059 -0.237 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.338 -1.790 1.028 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.354 0.478 -0.918 0.00 0.00 -0.038 C ATOM 18 C LIG 1 3.980 1.323 0.169 0.00 0.00 +0.054 C ATOM 19 C LIG 1 5.284 1.983 -0.300 0.00 0.00 +0.111 C ATOM 20 N LIG 1 6.137 1.042 -1.041 0.00 0.00 -0.311 N ATOM 21 C LIG 1 5.511 0.474 -2.240 0.00 0.00 +0.134 C ATOM 22 C LIG 1 4.065 0.125 -2.007 0.00 0.00 -0.004 C BRANCH 20 23 ATOM 23 C LIG 1 6.933 0.199 -0.258 0.00 0.00 +0.121 A ATOM 24 N LIG 1 6.793 0.214 1.088 0.00 0.00 -0.240 NA ATOM 25 C LIG 1 7.584 -0.586 1.838 0.00 0.00 +0.113 A ATOM 26 C LIG 1 8.554 -1.418 1.318 0.00 0.00 +0.020 A ATOM 27 C LIG 1 8.727 -1.419 -0.056 0.00 0.00 +0.005 A ATOM 28 C LIG 1 7.917 -0.601 -0.845 0.00 0.00 +0.043 A ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.435 1.531 -0.042 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.324 1.040 0.058 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.389 2.895 0.080 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.426 3.633 -0.071 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.726 3.472 0.395 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.362 3.366 1.703 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.577 3.920 1.889 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.263 4.630 0.780 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.372 5.124 0.936 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.576 4.688 -0.406 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -5.038 5.186 -1.160 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.336 4.131 -0.603 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.628 2.670 2.807 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.519 1.338 2.571 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.266 2.790 4.002 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.376 3.154 2.989 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6