REMARK Name = BDB041762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.413 -0.068 0.275 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.885 0.372 0.308 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.824 -0.845 0.074 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.874 -0.693 -0.563 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.495 -2.073 0.692 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -2.241 -2.155 1.335 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.704 -3.147 2.157 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.739 -2.614 2.950 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -0.363 -1.492 2.326 0.00 0.00 +0.066 A ATOM 10 C LIG 1 0.837 -0.780 2.838 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.260 -1.171 1.273 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.868 1.890 0.024 0.00 0.00 +0.034 A ATOM 13 C LIG 1 0.867 0.924 -0.154 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.371 1.005 0.518 0.00 0.00 -0.036 A ATOM 15 C LIG 1 -0.587 2.095 1.371 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.399 3.067 1.542 0.00 0.00 +0.002 A ATOM 17 C LIG 1 1.621 2.966 0.873 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 4.210 2.485 -0.619 0.00 0.00 +0.245 C ATOM 19 N LIG 1 3.075 1.704 -0.678 0.00 0.00 -0.282 N ATOM 20 H LIG 1 3.143 0.870 -1.246 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 4.405 3.485 0.058 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 5.075 1.922 -2.833 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.295 1.971 -1.508 0.00 0.00 +0.022 C BRANCH 23 24 ATOM 24 C LIG 1 6.609 1.682 -0.837 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.589 0.414 -0.090 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 7.644 0.413 0.949 0.00 0.00 +0.113 C ATOM 27 C LIG 1 8.001 -1.012 1.395 0.00 0.00 +0.175 C ATOM 28 O LIG 1 8.564 -1.800 0.336 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 8.115 -1.395 -0.964 0.00 0.00 +0.175 C ATOM 30 C LIG 1 6.705 -0.781 -0.953 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 C LIG 1 -1.895 -4.553 2.193 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -1.643 -5.255 3.381 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -1.800 -6.642 3.421 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.182 -7.335 2.274 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.388 -6.646 1.079 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -2.232 -5.258 1.035 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.204 1.385 -0.707 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -3.302 1.057 -1.657 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.783 2.584 -0.352 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -3.821 3.009 0.796 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.362 3.390 -1.458 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -4.273 4.786 -1.379 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -4.814 5.593 -2.392 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -5.456 4.976 -3.479 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -5.562 3.586 -3.550 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -5.021 2.791 -2.539 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -4.729 7.098 -2.321 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -4.024 7.559 -1.252 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -5.956 7.683 -2.240 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -4.132 7.636 -3.421 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -4.608 -3.019 0.856 0.00 0.00 +0.143 C BRANCH 51 52 ATOM 52 C LIG 1 -5.197 -3.590 -0.447 0.00 0.00 +0.175 C BRANCH 52 53 ATOM 53 O LIG 1 -4.209 -4.228 -1.250 0.00 0.00 -0.393 OA ATOM 54 H LIG 1 -4.654 -4.500 -2.072 0.00 0.00 +0.209 HD ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 5 51 TORSDOF 12