REMARK Name = BDB017763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.708 0.604 -1.564 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -1.810 1.116 -2.254 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -2.006 2.468 -1.822 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.080 2.716 -0.816 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.989 3.943 -0.149 0.00 0.00 +0.064 A ATOM 6 C LIG 1 -1.870 4.947 -0.546 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -2.806 4.745 -1.552 0.00 0.00 +0.039 A ATOM 8 F LIG 1 -1.815 6.140 0.063 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -2.889 3.505 -2.196 0.00 0.00 +0.013 A ATOM 10 N LIG 1 -0.359 1.559 -0.642 0.00 0.00 -0.351 N ATOM 11 H LIG 1 0.341 1.466 0.079 0.00 0.00 +0.166 HD ENDROOT BRANCH 1 21 ATOM 12 N LIG 1 1.222 -1.068 -1.425 0.00 0.00 -0.321 N ATOM 13 C LIG 1 1.398 -2.367 -1.877 0.00 0.00 +0.069 A ATOM 14 C LIG 1 0.155 -2.728 -2.377 0.00 0.00 +0.092 A ATOM 15 C LIG 1 -0.042 -4.009 -2.908 0.00 0.00 +0.068 A ATOM 16 C LIG 1 1.043 -4.882 -2.924 0.00 0.00 +0.126 A ATOM 17 C LIG 1 2.292 -4.510 -2.436 0.00 0.00 +0.040 A ATOM 18 F LIG 1 0.882 -6.113 -3.430 0.00 0.00 -0.205 F ATOM 19 N LIG 1 -0.725 -1.691 -2.274 0.00 0.00 -0.226 NA ATOM 20 C LIG 1 2.500 -3.235 -1.901 0.00 0.00 +0.031 A ATOM 21 C LIG 1 -0.074 -0.683 -1.721 0.00 0.00 +0.159 A BRANCH 12 22 ATOM 22 C LIG 1 2.296 -0.294 -0.832 0.00 0.00 +0.146 C BRANCH 22 25 ATOM 23 C LIG 1 5.107 -0.246 0.683 0.00 0.00 +0.236 C ATOM 24 N LIG 1 3.819 0.002 1.113 0.00 0.00 -0.292 N ATOM 25 C LIG 1 2.684 -0.768 0.586 0.00 0.00 +0.099 C ATOM 26 C LIG 1 1.593 -0.592 1.653 0.00 0.00 +0.063 C ATOM 27 C LIG 1 1.902 0.770 2.249 0.00 0.00 +0.185 C ATOM 28 F LIG 1 1.439 1.721 1.389 0.00 0.00 -0.244 F ATOM 29 C LIG 1 3.423 0.812 2.262 0.00 0.00 +0.145 C ATOM 30 O LIG 1 5.335 -1.094 -0.187 0.00 0.00 -0.274 OA BRANCH 23 31 ATOM 31 C LIG 1 6.250 0.598 1.283 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 7.490 -0.154 1.133 0.00 0.00 -0.303 N ATOM 33 H LIG 1 7.548 -0.785 0.340 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 8.587 0.065 1.942 0.00 0.00 +0.230 C ATOM 35 O LIG 1 8.539 0.854 2.881 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 9.810 -0.810 1.569 0.00 0.00 +0.137 C ATOM 37 C LIG 1 9.629 -2.231 2.100 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 11.101 -0.184 1.921 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 11.850 -0.690 1.449 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 11.401 -0.158 3.348 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 42 ATOM 41 C LIG 1 6.665 1.950 -0.865 0.00 0.00 +0.006 C ATOM 42 C LIG 1 6.340 1.984 0.625 0.00 0.00 +0.028 C ENDBRANCH 31 42 ENDBRANCH 23 31 ENDBRANCH 22 25 ENDBRANCH 12 22 ENDBRANCH 1 21 BRANCH 2 43 ATOM 43 C LIG 1 -2.628 0.418 -3.303 0.00 0.00 +0.060 C BRANCH 43 44 ATOM 44 C LIG 1 -3.660 -0.588 -2.743 0.00 0.00 +0.083 C ATOM 45 N LIG 1 -4.803 0.056 -2.071 0.00 0.00 -0.294 N ATOM 46 C LIG 1 -4.825 0.234 -0.697 0.00 0.00 +0.236 C ATOM 47 O LIG 1 -3.873 -0.069 0.032 0.00 0.00 -0.274 OA ATOM 48 C LIG 1 -5.991 0.023 -2.920 0.00 0.00 +0.145 C ATOM 49 C LIG 1 -5.516 -0.523 -4.259 0.00 0.00 +0.185 C ATOM 50 F LIG 1 -5.104 0.507 -5.047 0.00 0.00 -0.244 F ATOM 51 C LIG 1 -4.320 -1.380 -3.883 0.00 0.00 +0.061 C BRANCH 46 52 ATOM 52 C LIG 1 -6.097 0.869 -0.076 0.00 0.00 +0.162 C BRANCH 52 53 ATOM 53 N LIG 1 -6.206 0.359 1.292 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -5.362 0.489 1.835 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 -6.917 -0.799 1.543 0.00 0.00 +0.230 C ATOM 56 O LIG 1 -7.690 -1.284 0.717 0.00 0.00 -0.274 OA BRANCH 55 57 ATOM 57 C LIG 1 -6.736 -1.382 2.973 0.00 0.00 +0.137 C ATOM 58 C LIG 1 -5.271 -1.576 3.363 0.00 0.00 +0.034 C BRANCH 57 59 ATOM 59 N LIG 1 -7.548 -2.616 3.137 0.00 0.00 -0.309 NA ATOM 60 H LIG 1 -8.448 -2.433 2.683 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 -6.971 -3.795 2.497 0.00 0.00 +0.101 C ENDBRANCH 57 59 ENDBRANCH 55 57 ENDBRANCH 52 53 BRANCH 52 62 ATOM 62 C LIG 1 -6.034 2.411 -0.131 0.00 0.00 +0.012 C ATOM 63 C LIG 1 -7.420 3.014 0.117 0.00 0.00 +0.009 C ATOM 64 C LIG 1 -5.030 3.018 0.855 0.00 0.00 +0.009 C ENDBRANCH 52 62 ENDBRANCH 46 52 ENDBRANCH 43 44 ENDBRANCH 2 43 TORSDOF 15