REMARK Name = BDB017767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.671 1.150 0.442 0.00 0.00 +0.087 A ATOM 2 C LIG 1 1.615 2.165 0.652 0.00 0.00 -0.010 A ATOM 3 C LIG 1 1.982 2.109 2.049 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.389 0.965 2.581 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.559 0.554 3.909 0.00 0.00 +0.064 A ATOM 6 C LIG 1 2.344 1.355 4.731 0.00 0.00 +0.125 A ATOM 7 C LIG 1 2.936 2.514 4.261 0.00 0.00 +0.039 A ATOM 8 F LIG 1 2.510 1.008 6.015 0.00 0.00 -0.205 F ATOM 9 C LIG 1 2.766 2.897 2.924 0.00 0.00 +0.013 A ATOM 10 N LIG 1 0.670 0.379 1.574 0.00 0.00 -0.351 N ATOM 11 H LIG 1 0.198 -0.501 1.687 0.00 0.00 +0.166 HD ENDROOT BRANCH 1 21 ATOM 12 N LIG 1 -1.371 0.273 -0.821 0.00 0.00 -0.321 N ATOM 13 C LIG 1 -1.832 0.439 -2.117 0.00 0.00 +0.069 A ATOM 14 C LIG 1 -0.771 1.036 -2.785 0.00 0.00 +0.092 A ATOM 15 C LIG 1 -0.874 1.324 -4.152 0.00 0.00 +0.068 A ATOM 16 C LIG 1 -2.072 1.021 -4.792 0.00 0.00 +0.126 A ATOM 17 C LIG 1 -3.141 0.447 -4.114 0.00 0.00 +0.040 A ATOM 18 F LIG 1 -2.206 1.304 -6.095 0.00 0.00 -0.205 F ATOM 19 N LIG 1 0.261 1.279 -1.928 0.00 0.00 -0.226 NA ATOM 20 C LIG 1 -3.044 0.143 -2.753 0.00 0.00 +0.031 A ATOM 21 C LIG 1 -0.127 0.880 -0.732 0.00 0.00 +0.159 A BRANCH 12 22 ATOM 22 C LIG 1 -2.144 -0.355 0.235 0.00 0.00 +0.146 C BRANCH 22 25 ATOM 23 C LIG 1 -4.329 -2.702 -0.731 0.00 0.00 +0.237 C ATOM 24 N LIG 1 -2.954 -2.588 -0.696 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -2.099 -1.908 0.291 0.00 0.00 +0.099 C ATOM 26 C LIG 1 -0.699 -2.514 0.066 0.00 0.00 +0.063 C ATOM 27 C LIG 1 -0.945 -3.763 -0.770 0.00 0.00 +0.185 C ATOM 28 F LIG 1 0.134 -4.036 -1.535 0.00 0.00 -0.244 F ATOM 29 C LIG 1 -2.142 -3.374 -1.615 0.00 0.00 +0.145 C ATOM 30 O LIG 1 -4.900 -3.236 -1.689 0.00 0.00 -0.274 OA BRANCH 23 31 ATOM 31 C LIG 1 -5.167 -2.208 0.473 0.00 0.00 +0.162 C BRANCH 31 33 ATOM 32 C LIG 1 -6.383 -0.198 -0.312 0.00 0.00 +0.230 C ATOM 33 N LIG 1 -6.338 -1.560 -0.124 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -6.868 -2.136 -0.773 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -5.521 0.558 0.130 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -7.572 0.292 -1.168 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -7.059 0.518 -2.590 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 -9.247 2.078 -1.247 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -8.133 1.491 -0.524 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -7.386 2.178 -0.401 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 41 ATOM 41 C LIG 1 -5.611 -3.402 1.355 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -6.549 -2.940 2.476 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -4.426 -4.144 1.986 0.00 0.00 +0.009 C ENDBRANCH 31 41 ENDBRANCH 23 31 ENDBRANCH 22 25 ENDBRANCH 12 22 ENDBRANCH 1 21 BRANCH 2 44 ATOM 44 C LIG 1 2.065 3.129 -0.428 0.00 0.00 +0.060 C BRANCH 44 45 ATOM 45 C LIG 1 3.309 3.989 -0.172 0.00 0.00 +0.083 C ATOM 46 N LIG 1 4.571 3.342 0.236 0.00 0.00 -0.294 N ATOM 47 C LIG 1 4.834 2.023 -0.162 0.00 0.00 +0.236 C ATOM 48 O LIG 1 4.435 1.547 -1.226 0.00 0.00 -0.274 OA ATOM 49 C LIG 1 5.657 4.278 -0.076 0.00 0.00 +0.145 C ATOM 50 C LIG 1 5.036 5.413 -0.894 0.00 0.00 +0.185 C ATOM 51 F LIG 1 5.821 5.737 -1.948 0.00 0.00 -0.244 F ATOM 52 C LIG 1 3.717 4.836 -1.375 0.00 0.00 +0.061 C BRANCH 47 53 ATOM 53 C LIG 1 5.670 1.188 0.846 0.00 0.00 +0.162 C BRANCH 53 54 ATOM 54 N LIG 1 5.380 -0.209 0.537 0.00 0.00 -0.302 N ATOM 55 H LIG 1 5.198 -0.396 -0.443 0.00 0.00 +0.150 HD ATOM 56 C LIG 1 4.872 -1.075 1.473 0.00 0.00 +0.230 C ATOM 57 O LIG 1 4.799 -0.814 2.674 0.00 0.00 -0.274 OA BRANCH 56 58 ATOM 58 C LIG 1 4.402 -2.426 0.890 0.00 0.00 +0.137 C ATOM 59 C LIG 1 3.044 -2.244 0.222 0.00 0.00 +0.034 C BRANCH 58 60 ATOM 60 N LIG 1 4.259 -3.437 1.966 0.00 0.00 -0.309 NA ATOM 61 H LIG 1 3.886 -2.945 2.786 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 5.554 -3.995 2.341 0.00 0.00 +0.101 C ENDBRANCH 58 60 ENDBRANCH 56 58 ENDBRANCH 53 54 BRANCH 53 63 ATOM 63 C LIG 1 7.153 1.471 0.773 0.00 0.00 +0.018 C ATOM 64 C LIG 1 8.201 0.430 1.100 0.00 0.00 +0.006 C ATOM 65 C LIG 1 8.041 0.913 -0.316 0.00 0.00 +0.006 C ENDBRANCH 53 63 ENDBRANCH 47 53 ENDBRANCH 44 45 ENDBRANCH 2 44 TORSDOF 15