REMARK Name = BDB062023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.087 -1.467 -0.599 0.00 0.00 +0.216 C ATOM 2 N LIG 1 0.900 -0.470 -0.079 0.00 0.00 -0.298 N ATOM 3 C LIG 1 1.838 0.335 -0.869 0.00 0.00 +0.126 C ATOM 4 C LIG 1 2.954 0.964 -0.022 0.00 0.00 +0.127 C ATOM 5 N LIG 1 2.439 1.716 1.131 0.00 0.00 -0.294 N ATOM 6 C LIG 1 3.076 2.806 1.715 0.00 0.00 +0.249 C ATOM 7 O LIG 1 2.594 3.478 2.621 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.126 1.321 1.646 0.00 0.00 +0.127 C ATOM 9 C LIG 1 0.791 -0.145 1.347 0.00 0.00 +0.126 C ATOM 10 O LIG 1 -0.637 -2.155 0.121 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 4.431 3.137 1.255 0.00 0.00 +0.072 A ATOM 12 C LIG 1 4.636 4.251 0.449 0.00 0.00 +0.135 A ATOM 13 F LIG 1 3.611 5.028 0.070 0.00 0.00 -0.205 F ATOM 14 C LIG 1 5.913 4.548 -0.016 0.00 0.00 +0.039 A ATOM 15 C LIG 1 6.990 3.728 0.334 0.00 0.00 +0.007 A ATOM 16 C LIG 1 6.795 2.610 1.163 0.00 0.00 -0.041 A ATOM 17 C LIG 1 5.504 2.321 1.628 0.00 0.00 +0.020 A BRANCH 16 18 ATOM 18 C LIG 1 7.950 1.704 1.524 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 8.010 0.393 0.742 0.00 0.00 +0.074 A ATOM 20 C LIG 1 9.037 -0.610 1.131 0.00 0.00 +0.011 A ATOM 21 C LIG 1 9.070 -1.805 0.416 0.00 0.00 +0.050 A ATOM 22 C LIG 1 10.004 -2.800 0.730 0.00 0.00 +0.014 A ATOM 23 C LIG 1 10.914 -2.593 1.766 0.00 0.00 +0.001 A ATOM 24 C LIG 1 10.891 -1.397 2.483 0.00 0.00 +0.001 A ATOM 25 C LIG 1 8.114 -2.010 -0.683 0.00 0.00 +0.272 A ATOM 26 O LIG 1 8.107 -3.042 -1.343 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 7.240 -0.978 -0.921 0.00 0.00 -0.242 N ATOM 28 H LIG 1 6.584 -1.098 -1.686 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 9.957 -0.404 2.168 0.00 0.00 +0.010 A ATOM 30 N LIG 1 7.175 0.194 -0.237 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 1 31 ATOM 31 C LIG 1 0.162 -1.698 -2.103 0.00 0.00 +0.097 C BRANCH 31 32 ATOM 32 C LIG 1 -1.004 -2.535 -2.639 0.00 0.00 +0.024 C BRANCH 32 33 ATOM 33 C LIG 1 -2.369 -1.839 -2.508 0.00 0.00 +0.084 C BRANCH 33 34 ATOM 34 N LIG 1 -2.413 -0.525 -3.157 0.00 0.00 -0.305 NA ATOM 35 C LIG 1 -2.445 -0.624 -4.616 0.00 0.00 +0.104 C BRANCH 34 36 ATOM 36 C LIG 1 -3.466 0.376 -2.640 0.00 0.00 +0.099 C BRANCH 36 44 ATOM 37 C LIG 1 -4.603 1.114 2.223 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -5.300 -0.248 2.134 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -5.908 -0.490 0.754 0.00 0.00 -0.064 C ATOM 40 C LIG 1 -7.426 -0.434 0.613 0.00 0.00 -0.007 C ATOM 41 C LIG 1 -7.878 -1.089 -0.727 0.00 0.00 +0.056 C ATOM 42 C LIG 1 -7.009 -0.747 -1.931 0.00 0.00 +0.185 C ATOM 43 C LIG 1 -5.522 -1.013 -1.712 0.00 0.00 +0.067 C ATOM 44 C LIG 1 -4.926 -0.076 -2.768 0.00 0.00 +0.122 C ATOM 45 C LIG 1 -5.893 1.080 -2.706 0.00 0.00 +0.312 C ATOM 46 O LIG 1 -5.678 2.229 -3.055 0.00 0.00 -0.250 OA ATOM 47 O LIG 1 -7.112 0.637 -2.273 0.00 0.00 -0.460 OA ATOM 48 C LIG 1 -7.872 1.048 0.642 0.00 0.00 +0.016 C ATOM 49 C LIG 1 -8.157 -1.197 1.766 0.00 0.00 +0.011 C ATOM 50 C LIG 1 -7.299 -1.515 2.991 0.00 0.00 +0.001 C ATOM 51 C LIG 1 -5.093 -0.772 -0.283 0.00 0.00 -0.019 C ATOM 52 C LIG 1 -6.305 -0.405 3.284 0.00 0.00 +0.007 C ENDBRANCH 36 44 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 9