REMARK Name = BDB008321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.484 -0.907 -0.971 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.536 -1.533 -0.045 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.099 -1.243 -0.477 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -0.844 0.277 -0.481 0.00 0.00 -0.026 C ATOM 5 C LIG 1 -0.221 0.827 0.834 0.00 0.00 +0.011 C ATOM 6 C LIG 1 1.145 0.988 0.138 0.00 0.00 +0.004 C ATOM 7 C LIG 1 0.475 0.658 -1.213 0.00 0.00 +0.011 C ATOM 8 C LIG 1 -2.078 1.089 -0.920 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.010 0.226 -1.767 0.00 0.00 +0.108 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -7.423 -0.907 0.324 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -6.943 -0.031 -0.623 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -5.669 -0.018 -1.065 0.00 0.00 -0.222 NA ATOM 13 C LIG 1 -4.802 -0.893 -0.531 0.00 0.00 +0.218 A ATOM 14 N LIG 1 -5.178 -1.774 0.413 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -6.463 -1.760 0.821 0.00 0.00 +0.121 A BRANCH 10 19 ATOM 16 C LIG 1 -10.983 -1.593 2.880 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -10.508 -0.176 2.510 0.00 0.00 +0.059 C ATOM 18 N LIG 1 -9.058 -0.180 2.114 0.00 0.00 -0.282 NA ATOM 19 C LIG 1 -8.843 -0.938 0.833 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -9.902 -0.594 -0.181 0.00 0.00 +0.042 A ATOM 21 N LIG 1 -9.901 -0.950 -1.505 0.00 0.00 -0.356 N ATOM 22 H LIG 1 -9.169 -1.460 -1.982 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -11.050 -0.493 -2.115 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -11.826 0.129 -1.135 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -13.072 0.674 -1.502 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -13.494 0.585 -2.833 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -12.697 -0.037 -3.791 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -11.459 -0.591 -3.451 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -11.105 0.031 0.084 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -11.463 0.476 1.462 0.00 0.00 +0.056 C BRANCH 18 31 ATOM 31 C LIG 1 -8.503 1.205 2.062 0.00 0.00 +0.157 C BRANCH 31 32 ATOM 32 C LIG 1 -8.637 2.065 3.330 0.00 0.00 +0.355 C ATOM 33 F LIG 1 -9.900 2.551 3.444 0.00 0.00 -0.208 F ATOM 34 F LIG 1 -7.826 3.151 3.223 0.00 0.00 -0.208 F ENDBRANCH 31 32 ENDBRANCH 18 31 ENDBRANCH 10 19 ENDBRANCH 1 13 BRANCH 6 35 ATOM 35 C LIG 1 2.238 0.031 0.628 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 3.455 0.101 -0.202 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 4.082 1.433 -0.153 0.00 0.00 +0.085 C ATOM 38 C LIG 1 5.588 1.396 -0.408 0.00 0.00 +0.023 C ATOM 39 C LIG 1 6.287 0.592 0.701 0.00 0.00 +0.021 C ATOM 40 C LIG 1 5.457 -0.635 1.131 0.00 0.00 +0.023 C ATOM 41 C LIG 1 4.387 -0.996 0.102 0.00 0.00 +0.085 C BRANCH 39 42 ATOM 42 C LIG 1 7.718 0.235 0.327 0.00 0.00 -0.042 A ATOM 43 C LIG 1 8.004 -0.595 -0.768 0.00 0.00 +0.032 A ATOM 44 C LIG 1 9.330 -0.877 -1.039 0.00 0.00 +0.070 A ATOM 45 N LIG 1 9.876 -1.657 -2.063 0.00 0.00 -0.295 N ATOM 46 C LIG 1 11.276 -1.641 -1.955 0.00 0.00 +0.331 A ATOM 47 N LIG 1 11.584 -0.850 -0.819 0.00 0.00 -0.280 N ATOM 48 O LIG 1 12.080 -2.179 -2.700 0.00 0.00 -0.246 OA ATOM 49 C LIG 1 9.126 -2.327 -3.086 0.00 0.00 +0.154 C ATOM 50 C LIG 1 10.381 -0.371 -0.268 0.00 0.00 +0.071 A ATOM 51 C LIG 1 10.125 0.444 0.813 0.00 0.00 +0.028 A ATOM 52 C LIG 1 8.786 0.745 1.105 0.00 0.00 +0.006 A BRANCH 47 53 ATOM 53 C LIG 1 12.953 -0.565 -0.445 0.00 0.00 +0.179 C ATOM 54 C LIG 1 13.216 -0.397 1.053 0.00 0.00 +0.242 C ATOM 55 O LIG 1 12.947 -1.259 1.889 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.710 0.821 1.458 0.00 0.00 -0.255 N ATOM 57 H LIG 1 13.845 0.913 2.457 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.562 2.011 0.793 0.00 0.00 +0.219 C ATOM 59 O LIG 1 13.655 3.081 1.389 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 13.181 1.933 -0.665 0.00 0.00 +0.099 C ATOM 61 C LIG 1 13.558 0.586 -1.256 0.00 0.00 +0.044 C ENDBRANCH 47 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 8