REMARK Name = BDB037516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.063 -2.233 0.545 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.782 -1.885 0.075 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.404 -0.606 -0.294 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.013 -0.642 -0.419 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.466 -1.877 -0.140 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -2.384 0.507 -0.447 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.807 -0.086 -0.553 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.638 -2.663 -0.065 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -4.043 -1.219 0.475 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -5.066 -1.233 1.166 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.163 1.460 0.726 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.899 2.816 0.440 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.721 3.747 1.466 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.814 3.335 2.787 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.635 4.227 3.771 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.074 2.008 3.100 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.251 1.072 2.075 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.488 -4.064 -0.260 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -1.525 -4.823 -0.816 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -1.355 -6.194 -1.024 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.143 -6.803 -0.703 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.909 -6.044 -0.197 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.744 -4.674 0.014 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 0.909 0.464 -0.839 0.00 0.00 +0.268 C ATOM 25 N LIG 1 2.284 0.405 -0.521 0.00 0.00 -0.283 N ATOM 26 C LIG 1 2.799 -0.438 0.548 0.00 0.00 +0.133 C ATOM 27 O LIG 1 0.466 1.402 -1.506 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 3.195 1.139 -1.429 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 3.171 0.571 -2.805 0.00 0.00 +0.085 C ATOM 30 N LIG 1 3.175 0.139 -3.886 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 4.659 1.362 -0.961 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 5.579 0.130 -1.053 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 6.969 0.310 -0.639 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 7.177 0.891 0.702 0.00 0.00 +0.116 C ATOM 35 C LIG 1 8.691 1.016 1.034 0.00 0.00 +0.133 C ATOM 36 O LIG 1 9.292 1.902 0.054 0.00 0.00 -0.371 OA ATOM 37 C LIG 1 9.293 1.085 -1.139 0.00 0.00 +0.133 C ATOM 38 C LIG 1 9.850 -0.256 -0.643 0.00 0.00 +0.035 C ATOM 39 C LIG 1 9.451 -0.296 0.831 0.00 0.00 +0.035 C ATOM 40 C LIG 1 7.827 0.973 -1.642 0.00 0.00 +0.116 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 41 ATOM 41 N LIG 1 -4.885 0.895 -0.422 0.00 0.00 -0.299 N ATOM 42 H LIG 1 -5.398 0.882 0.450 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -5.139 1.832 -1.389 0.00 0.00 +0.245 C ATOM 44 O LIG 1 -4.446 1.951 -2.394 0.00 0.00 -0.270 OA BRANCH 43 45 ATOM 45 C LIG 1 -6.300 2.735 -1.157 0.00 0.00 +0.037 A ATOM 46 C LIG 1 -7.423 2.331 -0.422 0.00 0.00 +0.025 A ATOM 47 C LIG 1 -8.510 3.206 -0.240 0.00 0.00 +0.056 A ATOM 48 C LIG 1 -8.446 4.495 -0.791 0.00 0.00 +0.012 A ATOM 49 C LIG 1 -7.335 4.893 -1.536 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -6.271 4.012 -1.727 0.00 0.00 +0.013 A BRANCH 47 51 ATOM 51 C LIG 1 -9.716 2.769 0.555 0.00 0.00 +0.417 C ATOM 52 F LIG 1 -10.852 3.446 0.229 0.00 0.00 -0.166 F ATOM 53 F LIG 1 -9.545 2.943 1.895 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -10.011 1.449 0.384 0.00 0.00 -0.166 F ENDBRANCH 47 51 ENDBRANCH 43 45 ENDBRANCH 7 41 BRANCH 1 56 ATOM 55 C LIG 1 -4.431 -4.261 1.094 0.00 0.00 +0.025 C ATOM 56 C LIG 1 -3.305 -3.318 1.508 0.00 0.00 +0.112 C ENDBRANCH 1 56 TORSDOF 12