REMARK Name = BDB020727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.591 -0.829 0.471 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.766 -1.313 0.765 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.964 -2.802 0.623 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.721 -0.406 1.133 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.335 0.962 1.250 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.044 1.423 0.985 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -0.006 2.798 1.131 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -1.300 3.205 1.522 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -2.079 2.072 1.617 0.00 0.00 +0.092 A ATOM 10 C LIG 1 0.929 0.467 0.599 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 1.165 3.606 0.854 0.00 0.00 +0.002 A ATOM 12 C LIG 1 2.335 3.480 1.594 0.00 0.00 +0.121 A ATOM 13 N LIG 1 3.474 4.175 1.346 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 3.451 5.039 0.320 0.00 0.00 +0.116 A ATOM 15 C LIG 1 2.331 5.234 -0.478 0.00 0.00 +0.044 A ATOM 16 C LIG 1 1.169 4.514 -0.201 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 4.642 5.705 0.046 0.00 0.00 -0.343 N ATOM 18 H LIG 1 4.498 6.707 -0.018 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 5.288 5.466 0.794 0.00 0.00 +0.144 HD ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 22 ATOM 20 N LIG 1 2.225 -1.372 -1.200 0.00 0.00 -0.307 N ATOM 21 H LIG 1 1.864 -0.538 -1.651 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 1.708 -1.721 0.029 0.00 0.00 +0.245 C ATOM 23 O LIG 1 2.138 -2.628 0.731 0.00 0.00 -0.270 OA BRANCH 20 24 ATOM 24 C LIG 1 3.582 -1.722 -1.561 0.00 0.00 +0.145 C BRANCH 24 31 ATOM 25 C LIG 1 6.854 2.419 0.896 0.00 0.00 +0.063 C ATOM 26 C LIG 1 6.083 1.284 0.299 0.00 0.00 +0.016 A ATOM 27 N LIG 1 5.147 1.595 -0.655 0.00 0.00 -0.326 N ATOM 28 H LIG 1 4.982 2.567 -0.898 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 4.365 0.674 -1.301 0.00 0.00 +0.254 A ATOM 30 O LIG 1 3.543 1.011 -2.151 0.00 0.00 -0.268 OA ATOM 31 C LIG 1 4.527 -0.763 -0.886 0.00 0.00 +0.037 A ATOM 32 C LIG 1 5.450 -1.059 0.056 0.00 0.00 -0.039 A ATOM 33 C LIG 1 5.724 -2.428 0.618 0.00 0.00 +0.044 C ATOM 34 C LIG 1 6.257 0.000 0.647 0.00 0.00 +0.024 A ENDBRANCH 24 31 ENDBRANCH 20 24 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 -3.191 -0.762 1.417 0.00 0.00 +0.101 C ATOM 36 C LIG 1 -3.271 -1.367 2.831 0.00 0.00 +0.031 C BRANCH 35 37 ATOM 37 N LIG 1 -3.812 -1.590 0.356 0.00 0.00 -0.292 NA ATOM 38 C LIG 1 -3.813 -0.894 -0.955 0.00 0.00 +0.100 C ATOM 39 C LIG 1 -4.902 -1.354 -1.961 0.00 0.00 +0.100 C ATOM 40 N LIG 1 -5.238 -2.769 -1.792 0.00 0.00 -0.292 NA ATOM 41 C LIG 1 -5.736 -3.025 -0.430 0.00 0.00 +0.100 C ATOM 42 C LIG 1 -5.158 -2.087 0.670 0.00 0.00 +0.100 C BRANCH 40 43 ATOM 43 C LIG 1 -6.127 -3.303 -2.849 0.00 0.00 +0.198 C BRANCH 43 44 ATOM 44 C LIG 1 -7.459 -2.604 -3.192 0.00 0.00 +0.402 C ATOM 45 F LIG 1 -8.276 -2.509 -2.120 0.00 0.00 -0.169 F ATOM 46 F LIG 1 -7.261 -1.355 -3.672 0.00 0.00 -0.169 F ATOM 47 F LIG 1 -8.124 -3.299 -4.145 0.00 0.00 -0.169 F ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 4 35 TORSDOF 9