REMARK Name = BDB017766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.473 0.342 -1.516 0.00 0.00 +0.087 A ATOM 2 C LIG 1 0.563 -0.705 -1.528 0.00 0.00 -0.010 A ATOM 3 C LIG 1 1.255 -1.856 -2.023 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.551 -1.453 -2.355 0.00 0.00 +0.050 A ATOM 5 C LIG 1 3.505 -2.328 -2.888 0.00 0.00 +0.064 A ATOM 6 C LIG 1 3.111 -3.653 -3.078 0.00 0.00 +0.125 A ATOM 7 C LIG 1 1.835 -4.097 -2.751 0.00 0.00 +0.039 A ATOM 8 F LIG 1 3.994 -4.527 -3.581 0.00 0.00 -0.205 F ATOM 9 C LIG 1 0.894 -3.206 -2.222 0.00 0.00 +0.013 A ATOM 10 N LIG 1 2.650 -0.110 -2.064 0.00 0.00 -0.351 N ATOM 11 H LIG 1 3.470 0.461 -2.234 0.00 0.00 +0.166 HD ENDROOT BRANCH 1 21 ATOM 12 N LIG 1 2.004 2.299 -0.064 0.00 0.00 -0.321 N ATOM 13 C LIG 1 1.505 3.578 0.088 0.00 0.00 +0.069 A ATOM 14 C LIG 1 0.455 3.643 -0.828 0.00 0.00 +0.092 A ATOM 15 C LIG 1 -0.311 4.812 -0.933 0.00 0.00 +0.068 A ATOM 16 C LIG 1 0.018 5.881 -0.103 0.00 0.00 +0.126 A ATOM 17 C LIG 1 1.067 5.810 0.811 0.00 0.00 +0.040 A ATOM 18 F LIG 1 -0.705 7.009 -0.177 0.00 0.00 -0.205 F ATOM 19 N LIG 1 0.328 2.462 -1.508 0.00 0.00 -0.226 NA ATOM 20 C LIG 1 1.841 4.650 0.928 0.00 0.00 +0.031 A ATOM 21 C LIG 1 1.292 1.684 -1.067 0.00 0.00 +0.159 A BRANCH 12 22 ATOM 22 C LIG 1 3.048 1.701 0.746 0.00 0.00 +0.146 C BRANCH 22 25 ATOM 23 C LIG 1 4.819 -0.508 2.307 0.00 0.00 +0.236 C ATOM 24 N LIG 1 3.639 0.129 2.615 0.00 0.00 -0.292 N ATOM 25 C LIG 1 2.566 0.604 1.721 0.00 0.00 +0.099 C ATOM 26 C LIG 1 1.497 1.161 2.683 0.00 0.00 +0.063 C ATOM 27 C LIG 1 1.805 0.513 4.021 0.00 0.00 +0.185 C ATOM 28 F LIG 1 1.390 1.305 5.035 0.00 0.00 -0.244 F ATOM 29 C LIG 1 3.315 0.403 4.007 0.00 0.00 +0.145 C ATOM 30 O LIG 1 5.734 -0.567 3.134 0.00 0.00 -0.274 OA BRANCH 23 31 ATOM 31 C LIG 1 4.946 -1.234 0.949 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 6.344 -1.147 0.526 0.00 0.00 -0.303 N ATOM 33 H LIG 1 7.014 -1.567 1.164 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 6.783 -0.035 -0.181 0.00 0.00 +0.230 C ATOM 35 O LIG 1 5.984 0.756 -0.681 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 8.330 0.079 -0.279 0.00 0.00 +0.137 C ATOM 37 C LIG 1 8.960 0.350 1.087 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 8.758 1.041 -1.323 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 9.749 0.891 -1.517 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 8.567 2.445 -0.976 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 42 ATOM 41 C LIG 1 5.201 -3.531 2.109 0.00 0.00 +0.006 C ATOM 42 C LIG 1 4.481 -2.695 1.057 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 -0.867 -0.647 -1.070 0.00 0.00 +0.060 C BRANCH 43 44 ATOM 44 C LIG 1 -1.914 -0.804 -2.191 0.00 0.00 +0.083 C ATOM 45 N LIG 1 -3.273 -0.430 -1.767 0.00 0.00 -0.294 N ATOM 46 C LIG 1 -3.912 -1.032 -0.702 0.00 0.00 +0.236 C ATOM 47 O LIG 1 -3.419 -1.991 -0.099 0.00 0.00 -0.274 OA ATOM 48 C LIG 1 -3.944 0.350 -2.808 0.00 0.00 +0.145 C ATOM 49 C LIG 1 -3.038 0.239 -4.026 0.00 0.00 +0.185 C ATOM 50 F LIG 1 -3.104 1.354 -4.788 0.00 0.00 -0.244 F ATOM 51 C LIG 1 -1.660 0.100 -3.405 0.00 0.00 +0.061 C BRANCH 46 52 ATOM 52 C LIG 1 -5.243 -0.402 -0.217 0.00 0.00 +0.162 C BRANCH 52 53 ATOM 53 C LIG 1 -4.997 0.441 1.058 0.00 0.00 +0.018 C ATOM 54 C LIG 1 -6.320 1.024 1.595 0.00 0.00 +0.006 C ATOM 55 C LIG 1 -6.102 1.879 2.838 0.00 0.00 +0.000 C ATOM 56 C LIG 1 -5.094 2.995 2.578 0.00 0.00 +0.000 C ATOM 57 C LIG 1 -3.773 2.432 2.063 0.00 0.00 +0.000 C ATOM 58 C LIG 1 -3.982 1.575 0.817 0.00 0.00 +0.006 C ENDBRANCH 52 53 BRANCH 52 59 ATOM 59 N LIG 1 -6.131 -1.529 0.072 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -5.807 -2.163 0.796 0.00 0.00 +0.150 HD ATOM 61 C LIG 1 -6.884 -2.095 -0.938 0.00 0.00 +0.230 C ATOM 62 O LIG 1 -6.943 -1.622 -2.072 0.00 0.00 -0.274 OA BRANCH 61 63 ATOM 63 C LIG 1 -7.635 -3.377 -0.516 0.00 0.00 +0.137 C ATOM 64 C LIG 1 -6.653 -4.544 -0.480 0.00 0.00 +0.034 C BRANCH 63 65 ATOM 65 N LIG 1 -8.715 -3.703 -1.467 0.00 0.00 -0.309 NA ATOM 66 H LIG 1 -8.351 -3.559 -2.413 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 -9.874 -2.830 -1.300 0.00 0.00 +0.101 C ENDBRANCH 63 65 ENDBRANCH 61 63 ENDBRANCH 52 59 ENDBRANCH 46 52 ENDBRANCH 43 44 ENDBRANCH 2 43 TORSDOF 15