REMARK Name = BDB062018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.594 0.912 -0.663 0.00 0.00 +0.217 C ATOM 2 N LIG 1 0.719 0.482 -0.828 0.00 0.00 -0.298 N ATOM 3 C LIG 1 1.790 1.480 -0.907 0.00 0.00 +0.126 C ATOM 4 C LIG 1 3.053 1.031 -0.160 0.00 0.00 +0.127 C ATOM 5 N LIG 1 3.533 -0.291 -0.591 0.00 0.00 -0.294 N ATOM 6 C LIG 1 4.853 -0.719 -0.504 0.00 0.00 +0.249 C ATOM 7 O LIG 1 5.276 -1.723 -1.077 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.583 -1.125 -1.329 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.135 -0.927 -0.863 0.00 0.00 +0.126 C ATOM 10 O LIG 1 -0.875 2.108 -0.595 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.825 0.071 0.270 0.00 0.00 +0.072 A ATOM 12 C LIG 1 5.644 0.315 1.628 0.00 0.00 +0.135 A ATOM 13 F LIG 1 4.561 -0.141 2.273 0.00 0.00 -0.205 F ATOM 14 C LIG 1 6.594 1.036 2.344 0.00 0.00 +0.039 A ATOM 15 C LIG 1 7.748 1.494 1.703 0.00 0.00 +0.007 A ATOM 16 C LIG 1 7.969 1.218 0.344 0.00 0.00 -0.041 A ATOM 17 C LIG 1 6.990 0.511 -0.371 0.00 0.00 +0.020 A BRANCH 16 18 ATOM 18 C LIG 1 9.223 1.698 -0.352 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 10.504 1.320 0.381 0.00 0.00 +0.074 A ATOM 20 C LIG 1 11.033 -0.066 0.294 0.00 0.00 +0.011 A ATOM 21 C LIG 1 12.199 -0.347 1.004 0.00 0.00 +0.050 A ATOM 22 C LIG 1 12.760 -1.630 0.980 0.00 0.00 +0.014 A ATOM 23 C LIG 1 12.148 -2.639 0.239 0.00 0.00 +0.001 A ATOM 24 C LIG 1 10.982 -2.366 -0.475 0.00 0.00 +0.001 A ATOM 25 C LIG 1 12.840 0.723 1.784 0.00 0.00 +0.272 A ATOM 26 O LIG 1 13.868 0.523 2.422 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 12.222 1.949 1.752 0.00 0.00 -0.242 N ATOM 28 H LIG 1 12.654 2.700 2.282 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 10.424 -1.083 -0.451 0.00 0.00 +0.010 A ATOM 30 N LIG 1 11.083 2.255 1.077 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 1 31 ATOM 31 C LIG 1 -1.650 -0.177 -0.511 0.00 0.00 +0.111 C BRANCH 31 32 ATOM 32 C LIG 1 -3.080 0.368 -0.435 0.00 0.00 +0.090 C BRANCH 32 33 ATOM 33 N LIG 1 -3.680 0.553 -1.760 0.00 0.00 -0.315 NA ATOM 34 H LIG 1 -4.375 1.297 -1.743 0.00 0.00 +0.122 HD BRANCH 33 35 ATOM 35 C LIG 1 -4.208 -0.674 -2.359 0.00 0.00 +0.096 C BRANCH 35 43 ATOM 36 C LIG 1 -8.537 2.770 0.822 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -8.064 1.503 1.537 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -7.861 0.337 0.574 0.00 0.00 -0.064 C ATOM 39 C LIG 1 -8.927 -0.781 0.570 0.00 0.00 -0.007 C ATOM 40 C LIG 1 -8.492 -2.018 -0.291 0.00 0.00 +0.056 C ATOM 41 C LIG 1 -7.715 -1.547 -1.509 0.00 0.00 +0.185 C ATOM 42 C LIG 1 -6.427 -0.895 -1.050 0.00 0.00 +0.067 C ATOM 43 C LIG 1 -5.736 -0.752 -2.398 0.00 0.00 +0.122 C ATOM 44 C LIG 1 -6.168 -2.068 -3.033 0.00 0.00 +0.312 C ATOM 45 O LIG 1 -5.630 -2.621 -3.978 0.00 0.00 -0.250 OA ATOM 46 O LIG 1 -7.273 -2.570 -2.385 0.00 0.00 -0.460 OA ATOM 47 C LIG 1 -10.229 -0.225 -0.065 0.00 0.00 +0.016 C ATOM 48 C LIG 1 -9.228 -1.271 2.016 0.00 0.00 +0.011 C ATOM 49 C LIG 1 -8.848 -0.293 3.133 0.00 0.00 +0.001 C ATOM 50 C LIG 1 -6.736 0.279 -0.175 0.00 0.00 -0.019 C ATOM 51 C LIG 1 -8.994 1.161 2.712 0.00 0.00 +0.007 C ENDBRANCH 35 43 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 8