REMARK Name = BDB037307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.745 -2.357 0.148 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.470 -1.956 0.589 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.132 -0.655 0.912 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.106 -0.746 1.587 0.00 0.00 +0.086 A ATOM 5 N LIG 1 1.536 -2.014 1.642 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -1.011 0.503 0.596 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.049 0.073 -0.461 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.664 -2.717 0.864 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.662 -1.312 -0.120 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.885 -1.482 -0.107 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.584 1.014 1.914 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.341 0.218 2.793 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.863 0.757 3.972 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.637 2.091 4.280 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.138 2.602 5.412 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.898 2.902 3.431 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.375 2.367 2.252 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 1.072 -3.979 0.353 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.589 -4.447 -0.874 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.019 -5.681 -1.370 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.942 -6.441 -0.653 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.453 -5.963 0.553 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.029 -4.730 1.052 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.109 1.070 -0.647 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.771 1.136 0.117 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.588 1.356 -1.908 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.067 0.945 -2.938 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.818 2.195 -1.968 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.155 3.096 -0.948 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.320 3.878 -1.042 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.144 3.739 -2.169 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.803 2.855 -3.193 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.641 2.089 -3.096 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.690 4.829 0.071 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.489 5.853 -0.337 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -5.605 5.412 0.652 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.362 4.205 1.077 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -2.966 -4.348 -0.760 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.321 -3.676 0.447 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.925 0.344 2.202 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 2.988 0.686 1.280 0.00 0.00 -0.306 N ATOM 42 H LIG 1 3.635 -0.062 1.068 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 2.857 1.731 0.407 0.00 0.00 +0.237 C ATOM 44 O LIG 1 1.909 2.507 0.399 0.00 0.00 -0.271 OA BRANCH 43 45 ATOM 45 C LIG 1 3.919 1.842 -0.615 0.00 0.00 +0.072 C ATOM 46 C LIG 1 5.201 1.529 -0.376 0.00 0.00 +0.072 C BRANCH 46 47 ATOM 47 C LIG 1 6.199 1.718 -1.454 0.00 0.00 +0.237 C ATOM 48 N LIG 1 7.471 1.389 -1.069 0.00 0.00 -0.310 N ATOM 49 H LIG 1 7.644 0.933 -0.180 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 5.899 2.115 -2.571 0.00 0.00 -0.271 OA BRANCH 48 51 ATOM 51 C LIG 1 8.569 1.394 -2.018 0.00 0.00 +0.132 C BRANCH 51 52 ATOM 52 C LIG 1 9.911 1.294 -1.299 0.00 0.00 +0.174 C BRANCH 52 53 ATOM 53 O LIG 1 9.954 0.107 -0.505 0.00 0.00 -0.393 OA ATOM 54 H LIG 1 9.960 -0.649 -1.119 0.00 0.00 +0.209 HD ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 46 47 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 13