REMARK Name = BDB035572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.459 0.032 -1.507 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.701 0.128 -2.143 0.00 0.00 +0.251 C ATOM 3 O LIG 1 2.001 0.443 -3.280 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.718 -0.246 -1.153 0.00 0.00 +0.043 A ATOM 5 C LIG 1 4.092 -0.300 -1.309 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.862 -0.686 -0.204 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.219 -0.999 1.019 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.818 -0.942 1.160 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.082 -0.555 0.044 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.605 -0.390 -0.119 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.286 0.430 -1.832 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -1.989 0.157 -1.328 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -0.811 0.311 -2.083 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.946 0.748 -3.401 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.202 1.031 -3.938 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.351 0.877 -3.162 0.00 0.00 +0.005 A BRANCH 11 19 ATOM 17 C LIG 1 -6.360 -0.974 -0.570 0.00 0.00 +0.121 C ATOM 18 C LIG 1 -4.848 -1.216 -0.380 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -4.582 0.242 -0.900 0.00 0.00 +0.060 C ATOM 20 C LIG 1 -5.989 0.133 -1.577 0.00 0.00 +0.051 C BRANCH 19 21 ATOM 21 C LIG 1 -4.500 1.283 0.299 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -4.862 2.601 0.310 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -5.418 3.385 -0.756 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -4.554 3.064 1.554 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -4.010 2.102 2.260 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -3.965 0.982 1.467 0.00 0.00 -0.134 NA ENDBRANCH 19 21 BRANCH 17 27 ATOM 27 O LIG 1 -7.114 -0.509 0.570 0.00 0.00 -0.374 OA BRANCH 27 29 ATOM 28 C LIG 1 -8.801 -1.926 1.508 0.00 0.00 +0.037 C ATOM 29 C LIG 1 -7.357 -1.456 1.613 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -7.096 -0.765 2.943 0.00 0.00 +0.037 C ENDBRANCH 27 29 ENDBRANCH 17 27 ENDBRANCH 11 19 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 2.146 -1.260 2.468 0.00 0.00 +0.418 C ATOM 32 F LIG 1 1.627 -0.152 3.062 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.973 -1.830 3.385 0.00 0.00 -0.166 F ATOM 34 F LIG 1 1.105 -2.124 2.316 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 6.372 -0.753 -0.302 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.969 0.319 0.489 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 6.655 1.209 0.101 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 8.417 0.261 0.739 0.00 0.00 +0.017 C ATOM 39 C LIG 1 9.252 -0.471 -0.343 0.00 0.00 +0.022 C ATOM 40 C LIG 1 9.978 -1.203 0.812 0.00 0.00 +0.004 C ATOM 41 C LIG 1 8.752 -0.905 1.706 0.00 0.00 +0.022 C ATOM 42 C LIG 1 8.942 1.625 1.170 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9