REMARK Name = BDB042024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.853 2.059 -1.148 0.00 0.00 +0.025 C ATOM 2 C LIG 1 -1.747 0.560 -0.858 0.00 0.00 +0.069 C ATOM 3 N LIG 1 -3.006 -0.247 -0.927 0.00 0.00 -0.284 NA ATOM 4 C LIG 1 -2.570 -1.694 -0.956 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -2.539 -2.174 -2.413 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -1.200 -2.014 -0.260 0.00 0.00 +0.103 C ATOM 7 N LIG 1 -0.939 -1.109 0.859 0.00 0.00 -0.295 NA ATOM 8 C LIG 1 -0.879 0.292 0.410 0.00 0.00 +0.103 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -3.955 -0.033 0.224 0.00 0.00 +0.118 C BRANCH 9 10 ATOM 10 C LIG 1 -4.415 1.414 0.437 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -5.056 2.147 -0.577 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -5.495 3.453 -0.348 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.307 4.043 0.899 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -4.683 3.330 1.920 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -4.244 2.024 1.693 0.00 0.00 +0.005 A ENDBRANCH 9 10 BRANCH 9 16 ATOM 16 C LIG 1 -5.219 -0.920 0.148 0.00 0.00 -0.026 A ATOM 17 C LIG 1 -5.730 -1.504 1.321 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -6.880 -2.296 1.282 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.538 -2.511 0.073 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.051 -1.934 -1.098 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.902 -1.142 -1.060 0.00 0.00 +0.005 A ENDBRANCH 9 16 ENDBRANCH 3 9 BRANCH 7 22 ATOM 22 C LIG 1 0.130 -1.506 1.774 0.00 0.00 +0.122 C BRANCH 22 23 ATOM 23 C LIG 1 1.528 -1.591 1.203 0.00 0.00 +0.002 A ATOM 24 C LIG 1 2.417 -0.513 1.344 0.00 0.00 +0.133 A ATOM 25 F LIG 1 2.039 0.603 1.981 0.00 0.00 -0.205 F ATOM 26 C LIG 1 3.689 -0.601 0.826 0.00 0.00 +0.017 A ATOM 27 C LIG 1 4.787 0.402 0.831 0.00 0.00 +0.147 C ATOM 28 N LIG 1 5.881 -0.329 0.199 0.00 0.00 -0.282 N ATOM 29 C LIG 1 5.474 -1.570 -0.273 0.00 0.00 +0.248 C ATOM 30 O LIG 1 6.114 -2.371 -0.926 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 4.089 -1.759 0.169 0.00 0.00 +0.044 A ATOM 32 C LIG 1 3.258 -2.850 0.006 0.00 0.00 +0.014 A ATOM 33 C LIG 1 1.966 -2.761 0.535 0.00 0.00 +0.008 A BRANCH 28 34 ATOM 34 C LIG 1 7.110 0.306 -0.262 0.00 0.00 +0.163 C ATOM 35 C LIG 1 6.862 1.252 -1.450 0.00 0.00 +0.240 C ATOM 36 O LIG 1 5.814 1.303 -2.090 0.00 0.00 -0.273 OA ATOM 37 N LIG 1 7.913 2.081 -1.769 0.00 0.00 -0.255 N ATOM 38 H LIG 1 7.735 2.713 -2.539 0.00 0.00 +0.158 HD ATOM 39 C LIG 1 8.898 2.494 -0.908 0.00 0.00 +0.219 C ATOM 40 O LIG 1 9.561 3.500 -1.140 0.00 0.00 -0.275 OA ATOM 41 C LIG 1 9.130 1.637 0.314 0.00 0.00 +0.098 C ATOM 42 C LIG 1 7.820 1.076 0.847 0.00 0.00 +0.041 C ENDBRANCH 28 34 ENDBRANCH 22 23 ENDBRANCH 7 22 TORSDOF 6