REMARK Name = BDB034099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.634 -1.486 -3.068 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.594 -0.962 -1.958 0.00 0.00 +0.247 C ATOM 3 N LIG 1 -0.558 -1.184 -1.049 0.00 0.00 -0.297 N ATOM 4 C LIG 1 0.599 -1.953 -1.503 0.00 0.00 +0.111 C ATOM 5 C LIG 1 1.835 -1.623 -0.680 0.00 0.00 +0.063 C ATOM 6 C LIG 1 1.623 -1.909 0.813 0.00 0.00 +0.176 C ATOM 7 C LIG 1 0.143 -1.899 1.212 0.00 0.00 +0.063 C ATOM 8 C LIG 1 -0.645 -0.891 0.385 0.00 0.00 +0.111 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.703 -0.052 -1.579 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -4.024 -0.471 -1.791 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -5.107 0.366 -1.466 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -4.819 1.626 -0.913 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -3.503 2.068 -0.752 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -2.442 1.231 -1.089 0.00 0.00 +0.016 A BRANCH 11 15 ATOM 15 C LIG 1 -6.536 -0.083 -1.723 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -6.947 -1.247 -0.797 0.00 0.00 +0.008 C ATOM 17 C LIG 1 -8.111 -2.078 -1.348 0.00 0.00 +0.001 C ATOM 18 C LIG 1 -9.024 -1.259 -2.248 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -8.275 -0.696 -3.460 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -6.789 -0.435 -3.196 0.00 0.00 +0.008 C ENDBRANCH 11 15 BRANCH 12 21 ATOM 21 O LIG 1 -5.827 2.498 -0.590 0.00 0.00 -0.487 OA BRANCH 21 22 ATOM 22 C LIG 1 -6.222 2.345 0.781 0.00 0.00 +0.188 C ATOM 23 C LIG 1 -7.731 2.587 0.914 0.00 0.00 +0.125 C ATOM 24 N LIG 1 -7.903 3.835 1.678 0.00 0.00 -0.312 NA ATOM 25 H LIG 1 -7.861 4.611 1.013 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -6.718 3.902 2.535 0.00 0.00 +0.084 C ATOM 27 C LIG 1 -5.592 3.444 1.632 0.00 0.00 +0.061 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 2 9 BRANCH 6 28 ATOM 28 O LIG 1 2.280 -0.872 1.568 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 3.492 -1.273 2.060 0.00 0.00 +0.125 A ATOM 30 C LIG 1 4.649 -0.725 1.496 0.00 0.00 +0.069 A ATOM 31 C LIG 1 5.930 -1.045 1.978 0.00 0.00 +0.036 A ATOM 32 C LIG 1 5.984 -1.929 3.067 0.00 0.00 +0.061 A ATOM 33 C LIG 1 4.823 -2.455 3.637 0.00 0.00 +0.129 A ATOM 34 F LIG 1 4.925 -3.290 4.679 0.00 0.00 -0.205 F ATOM 35 C LIG 1 3.570 -2.130 3.148 0.00 0.00 +0.084 A BRANCH 31 36 ATOM 36 N LIG 1 7.081 -0.517 1.409 0.00 0.00 -0.330 N ATOM 37 C LIG 1 8.329 -0.415 2.178 0.00 0.00 +0.106 C ATOM 38 C LIG 1 9.129 0.800 1.716 0.00 0.00 +0.028 C ATOM 39 C LIG 1 9.488 0.680 0.226 0.00 0.00 -0.001 C ATOM 40 C LIG 1 9.907 2.037 -0.414 0.00 0.00 +0.089 C ATOM 41 N LIG 1 11.306 1.719 -0.072 0.00 0.00 -0.315 NA ATOM 42 H LIG 1 11.997 1.994 -0.767 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 10.964 0.282 -0.070 0.00 0.00 +0.089 C ATOM 44 C LIG 1 8.472 -0.142 -0.573 0.00 0.00 +0.028 C ATOM 45 C LIG 1 7.078 -0.002 0.035 0.00 0.00 +0.106 C ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 7