REMARK Name = BDB037467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.051 -1.139 -1.331 0.00 0.00 +0.083 A ATOM 2 C LIG 1 -0.335 -0.852 -1.147 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.316 0.016 -1.866 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.678 0.019 -1.128 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -3.092 -1.403 -0.689 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -2.100 -2.208 -0.089 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -4.275 -1.750 -0.733 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.766 -1.812 -0.252 0.00 0.00 +0.135 A ATOM 9 N LIG 1 0.385 -2.324 0.330 0.00 0.00 -0.218 N ATOM 10 N LIG 1 1.447 -2.100 -0.482 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -0.721 1.403 -2.054 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.857 2.032 -3.307 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.353 3.316 -3.521 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.282 3.986 -2.484 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.765 5.218 -2.691 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.419 3.399 -1.235 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.084 2.115 -1.018 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 0.593 -2.877 1.624 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.781 -3.574 1.891 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.016 -4.098 3.163 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.079 -3.916 4.178 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.091 -3.201 3.927 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.334 -2.674 2.656 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -2.738 0.853 0.083 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -2.446 0.436 0.955 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.421 2.050 0.093 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.982 2.515 -0.891 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.477 2.772 1.393 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -4.563 3.626 1.630 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -4.668 4.335 2.838 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -3.654 4.194 3.796 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -2.562 3.356 3.558 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -2.471 2.648 2.359 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -5.832 5.266 3.078 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -6.990 4.833 2.507 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.113 5.433 4.402 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -5.609 6.514 2.584 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 1 38 ATOM 38 C LIG 1 1.990 -0.597 -2.391 0.00 0.00 +0.142 C BRANCH 38 39 ATOM 39 N LIG 1 3.394 -0.371 -1.990 0.00 0.00 -0.296 NA ATOM 40 C LIG 1 4.162 -1.613 -1.909 0.00 0.00 +0.105 C BRANCH 39 41 ATOM 41 C LIG 1 3.523 0.441 -0.780 0.00 0.00 +0.112 C BRANCH 41 43 ATOM 42 C LIG 1 5.656 1.490 -1.695 0.00 0.00 +0.088 C ATOM 43 C LIG 1 4.785 1.260 -0.698 0.00 0.00 -0.005 C BRANCH 42 44 ATOM 44 C LIG 1 6.883 2.305 -1.582 0.00 0.00 +0.331 C ATOM 45 O LIG 1 7.651 2.460 -2.521 0.00 0.00 -0.246 OA BRANCH 44 47 ATOM 46 C LIG 1 8.199 3.631 -0.186 0.00 0.00 +0.280 C ATOM 47 O LIG 1 7.026 2.831 -0.341 0.00 0.00 -0.465 OA ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 1 38 BRANCH 6 48 ATOM 48 C LIG 1 -2.510 -3.559 0.326 0.00 0.00 +0.118 C BRANCH 48 49 ATOM 49 C LIG 1 -2.753 -4.529 -0.852 0.00 0.00 +0.001 C ATOM 50 C LIG 1 -3.396 -5.817 -0.331 0.00 0.00 +0.009 C ATOM 51 C LIG 1 -1.462 -4.865 -1.600 0.00 0.00 +0.009 C ENDBRANCH 48 49 ENDBRANCH 6 48 TORSDOF 13