REMARK Name = BDB037567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.393 2.419 0.743 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.177 1.769 0.475 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.087 0.460 0.036 0.00 0.00 +0.034 A ATOM 4 C LIG 1 1.272 0.235 -0.292 0.00 0.00 +0.153 A ATOM 5 N LIG 1 1.997 1.330 -0.010 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -1.260 -0.450 -0.066 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.398 0.091 0.819 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.130 2.206 0.555 0.00 0.00 -0.246 N ATOM 9 C LIG 1 -2.562 1.625 0.703 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.697 2.116 0.645 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.569 -0.591 -1.554 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.957 0.485 -2.373 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.243 0.286 -3.726 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.149 -0.988 -4.270 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.427 -1.174 -5.566 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.772 -2.069 -3.487 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.485 -1.872 -2.135 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 1.760 3.294 1.299 0.00 0.00 +0.114 C ATOM 19 C LIG 1 1.260 3.454 2.740 0.00 0.00 +0.055 C ATOM 20 C LIG 1 1.917 4.656 3.400 0.00 0.00 +0.162 C ATOM 21 O LIG 1 1.760 5.814 2.583 0.00 0.00 -0.380 OA ATOM 22 C LIG 1 2.466 5.699 1.349 0.00 0.00 +0.162 C ATOM 23 C LIG 1 1.862 4.594 0.498 0.00 0.00 +0.055 C ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 1.875 -1.016 -0.793 0.00 0.00 +0.268 C ATOM 25 N LIG 1 2.951 -0.949 -1.691 0.00 0.00 -0.283 N ATOM 26 C LIG 1 3.353 0.281 -2.374 0.00 0.00 +0.133 C ATOM 27 O LIG 1 1.457 -2.105 -0.394 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 3.774 -2.171 -1.830 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 4.628 -2.223 -3.040 0.00 0.00 +0.085 C ATOM 30 N LIG 1 5.309 -2.253 -3.982 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 4.620 -2.467 -0.567 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 5.611 -1.349 -0.205 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 N LIG 1 6.508 -1.612 0.930 0.00 0.00 -0.308 NA ATOM 34 C LIG 1 5.797 -1.831 2.186 0.00 0.00 +0.104 C ATOM 35 C LIG 1 7.462 -2.686 0.669 0.00 0.00 +0.104 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 36 ATOM 36 N LIG 1 -3.696 -0.542 0.569 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -4.470 0.090 0.391 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -3.926 -1.862 0.866 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -3.071 -2.595 1.349 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -5.296 -2.377 0.596 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -5.750 -3.480 1.332 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -7.031 -4.013 1.110 0.00 0.00 +0.056 A ATOM 43 C LIG 1 -7.842 -3.436 0.122 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -7.387 -2.347 -0.625 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -6.115 -1.820 -0.392 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -7.500 -5.211 1.898 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -6.981 -6.378 1.428 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -7.155 -5.148 3.214 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -8.854 -5.370 1.879 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 7 36 BRANCH 1 51 ATOM 50 C LIG 1 -1.781 4.368 -0.738 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -1.614 3.863 0.689 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 12