REMARK Name = BDB017774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.957 0.954 0.300 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.629 1.024 -1.096 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.697 1.434 -1.192 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.346 1.631 -2.417 0.00 0.00 +0.064 A ATOM 5 C LIG 1 0.614 1.382 -3.575 0.00 0.00 +0.125 A ATOM 6 C LIG 1 -0.713 0.979 -3.526 0.00 0.00 +0.039 A ATOM 7 F LIG 1 1.205 1.539 -4.769 0.00 0.00 -0.205 F ATOM 8 N LIG 1 1.165 1.607 0.089 0.00 0.00 -0.351 N ATOM 9 H LIG 1 2.098 1.950 0.285 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -1.350 0.809 -2.292 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.193 1.300 1.013 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 0.366 1.458 2.432 0.00 0.00 +0.159 A ATOM 13 N LIG 1 1.466 1.148 3.210 0.00 0.00 -0.321 N ATOM 14 C LIG 1 1.201 1.559 4.505 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -0.108 2.025 4.455 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -0.728 2.504 5.616 0.00 0.00 +0.068 A ATOM 17 C LIG 1 0.008 2.500 6.797 0.00 0.00 +0.126 A ATOM 18 C LIG 1 1.321 2.041 6.843 0.00 0.00 +0.040 A ATOM 19 F LIG 1 -0.563 2.950 7.924 0.00 0.00 -0.205 F ATOM 20 C LIG 1 1.950 1.557 5.692 0.00 0.00 +0.031 A ATOM 21 N LIG 1 -0.607 1.930 3.188 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 2.693 0.492 2.802 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 2.585 -1.038 2.626 0.00 0.00 +0.096 C ATOM 24 N LIG 1 3.889 -1.621 2.272 0.00 0.00 -0.295 N ATOM 25 C LIG 1 4.539 -1.581 1.057 0.00 0.00 +0.236 C ATOM 26 O LIG 1 5.731 -1.891 0.959 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 4.548 -2.196 3.436 0.00 0.00 +0.108 C ATOM 28 C LIG 1 3.595 -1.958 4.599 0.00 0.00 +0.021 C ATOM 29 C LIG 1 2.241 -1.790 3.917 0.00 0.00 +0.026 C BRANCH 25 30 ATOM 30 C LIG 1 3.718 -1.222 -0.205 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 N LIG 1 4.604 -0.502 -1.117 0.00 0.00 -0.302 N ATOM 32 H LIG 1 5.405 -1.023 -1.451 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 4.787 0.863 -0.970 0.00 0.00 +0.230 C ATOM 34 O LIG 1 4.105 1.539 -0.199 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 5.894 1.451 -1.875 0.00 0.00 +0.137 C ATOM 36 C LIG 1 6.592 2.592 -1.133 0.00 0.00 +0.034 C BRANCH 35 37 ATOM 37 N LIG 1 5.317 1.984 -3.126 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 6.008 2.571 -3.594 0.00 0.00 +0.122 HD ATOM 39 C LIG 1 4.888 0.940 -4.049 0.00 0.00 +0.101 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 3.105 -2.496 -0.835 0.00 0.00 +0.012 C ATOM 41 C LIG 1 4.142 -3.510 -1.329 0.00 0.00 +0.009 C ATOM 42 C LIG 1 2.158 -2.142 -1.985 0.00 0.00 +0.009 C ENDBRANCH 30 40 ENDBRANCH 25 30 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 43 ATOM 43 C LIG 1 -2.326 0.660 0.849 0.00 0.00 +0.060 C BRANCH 43 46 ATOM 44 C LIG 1 -4.001 -1.572 -1.018 0.00 0.00 +0.236 C ATOM 45 N LIG 1 -2.937 -1.600 -0.143 0.00 0.00 -0.294 N ATOM 46 C LIG 1 -2.727 -0.814 1.077 0.00 0.00 +0.083 C ATOM 47 C LIG 1 -1.743 -1.661 1.890 0.00 0.00 +0.061 C ATOM 48 C LIG 1 -0.946 -2.443 0.856 0.00 0.00 +0.185 C ATOM 49 F LIG 1 0.178 -1.760 0.529 0.00 0.00 -0.244 F ATOM 50 C LIG 1 -1.855 -2.549 -0.358 0.00 0.00 +0.145 C ATOM 51 O LIG 1 -4.001 -2.261 -2.046 0.00 0.00 -0.274 OA BRANCH 44 52 ATOM 52 C LIG 1 -5.255 -0.751 -0.643 0.00 0.00 +0.159 C BRANCH 52 53 ATOM 53 N LIG 1 -5.941 -0.430 -1.894 0.00 0.00 -0.303 N ATOM 54 H LIG 1 -6.133 -1.232 -2.486 0.00 0.00 +0.149 HD ATOM 55 C LIG 1 -5.652 0.746 -2.558 0.00 0.00 +0.230 C ATOM 56 O LIG 1 -4.989 1.650 -2.055 0.00 0.00 -0.274 OA BRANCH 55 57 ATOM 57 C LIG 1 -6.221 0.814 -3.992 0.00 0.00 +0.137 C ATOM 58 C LIG 1 -5.251 0.114 -4.940 0.00 0.00 +0.034 C BRANCH 57 59 ATOM 59 N LIG 1 -6.391 2.216 -4.429 0.00 0.00 -0.309 NA ATOM 60 H LIG 1 -5.544 2.724 -4.154 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 -7.529 2.850 -3.774 0.00 0.00 +0.101 C ENDBRANCH 57 59 ENDBRANCH 55 57 ENDBRANCH 52 53 BRANCH 52 63 ATOM 62 C LIG 1 -7.338 -0.799 0.805 0.00 0.00 +0.006 C ATOM 63 C LIG 1 -6.159 -1.595 0.264 0.00 0.00 +0.028 C ENDBRANCH 52 63 ENDBRANCH 44 52 ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 15