REMARK Name = BDB040344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.656 0.670 -0.433 0.00 0.00 -0.031 A ATOM 2 C LIG 1 -2.261 0.849 -0.569 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.346 -0.221 -0.595 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -1.856 -1.519 -0.475 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -3.225 -1.745 -0.335 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -4.101 -0.658 -0.309 0.00 0.00 +0.050 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.051 0.024 -0.735 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.068 -0.938 -0.784 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.025 -2.153 -0.729 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.337 -0.214 -0.933 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.619 -0.723 -1.022 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.679 0.183 -1.168 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.411 1.573 -1.202 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.098 2.075 -1.109 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.068 1.148 -0.975 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.596 1.370 -0.852 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 2.809 3.551 -1.145 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.192 3.982 -0.011 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.916 4.327 -1.292 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.974 3.886 -2.167 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.103 -0.326 -1.246 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.605 -0.628 0.094 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.412 0.168 0.702 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.016 -1.049 0.082 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.509 -1.047 1.561 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.769 -0.302 1.071 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.940 0.182 -0.137 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.297 -2.328 -0.686 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.687 1.907 -0.397 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -5.995 1.766 -1.242 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -5.825 3.119 -1.758 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -4.419 3.054 -1.415 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -4.822 2.407 1.059 0.00 0.00 +0.092 C BRANCH 33 36 ATOM 34 C LIG 1 -5.725 5.439 0.877 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -6.497 4.322 1.346 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -6.132 3.004 1.442 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -7.148 2.329 1.947 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -8.184 3.202 2.165 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -7.780 4.393 1.795 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 O LIG 1 -3.835 -2.961 -0.200 0.00 0.00 -0.489 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.043 -4.146 -0.325 0.00 0.00 +0.173 C ATOM 42 C LIG 1 -3.993 -5.317 -0.574 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -4.570 -5.648 0.800 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -3.555 -5.133 1.820 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -2.409 -4.533 1.010 0.00 0.00 +0.044 C ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 10