REMARK Name = BDB041722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.881 1.933 2.562 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.404 2.532 1.388 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.135 3.053 1.248 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.211 3.864 0.103 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -2.406 3.795 -0.485 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.087 2.865 2.288 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -0.438 1.637 3.169 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.059 2.803 0.187 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -1.933 1.645 3.570 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.273 1.296 4.705 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.262 2.793 1.597 0.00 0.00 -0.001 A ATOM 12 C LIG 1 2.324 3.550 2.099 0.00 0.00 +0.127 A ATOM 13 F LIG 1 2.130 4.368 3.142 0.00 0.00 -0.205 F ATOM 14 C LIG 1 3.595 3.477 1.538 0.00 0.00 +0.040 A ATOM 15 C LIG 1 3.833 2.614 0.467 0.00 0.00 +0.026 A ATOM 16 C LIG 1 2.801 1.823 -0.048 0.00 0.00 +0.034 A ATOM 17 C LIG 1 1.521 1.940 0.502 0.00 0.00 +0.030 A BRANCH 16 18 ATOM 18 N LIG 1 3.122 0.933 -1.096 0.00 0.00 -0.282 N ATOM 19 H LIG 1 4.080 0.971 -1.419 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 2.311 -0.046 -1.637 0.00 0.00 +0.241 C ATOM 21 O LIG 1 1.166 -0.330 -1.308 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 3.006 -0.794 -2.723 0.00 0.00 +0.064 C ATOM 23 C LIG 1 2.506 -1.948 -3.196 0.00 0.00 -0.007 C BRANCH 23 24 ATOM 24 C LIG 1 3.135 -2.737 -4.309 0.00 0.00 +0.111 C BRANCH 24 25 ATOM 25 N LIG 1 3.656 -4.057 -3.943 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 4.719 -3.993 -2.945 0.00 0.00 +0.104 C ATOM 27 C LIG 1 2.611 -4.999 -3.552 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -4.133 2.120 -0.449 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -4.824 2.748 -1.496 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -5.861 2.081 -2.153 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -6.196 0.779 -1.786 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.490 0.137 -0.770 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.454 0.799 -0.107 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -0.163 0.328 2.555 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -0.711 0.083 1.743 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 1.004 -0.355 2.832 0.00 0.00 +0.245 C ATOM 37 O LIG 1 1.818 0.028 3.668 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 1.287 -1.581 2.030 0.00 0.00 +0.037 A ATOM 39 C LIG 1 0.300 -2.263 1.306 0.00 0.00 +0.025 A ATOM 40 C LIG 1 0.626 -3.400 0.543 0.00 0.00 +0.056 A ATOM 41 C LIG 1 1.953 -3.859 0.534 0.00 0.00 +0.012 A ATOM 42 C LIG 1 2.934 -3.198 1.269 0.00 0.00 +0.001 A ATOM 43 C LIG 1 2.603 -2.064 2.011 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -0.431 -4.124 -0.256 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -0.122 -4.211 -1.580 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -0.611 -5.406 0.169 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -1.659 -3.536 -0.195 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -4.611 3.299 3.700 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -4.287 1.993 2.984 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 10