REMARK Name = BDB037396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.599 -2.457 0.716 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.377 -1.939 0.258 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.131 -0.596 0.050 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.283 -0.492 0.025 0.00 0.00 +0.086 A ATOM 5 N LIG 1 1.860 -1.706 0.093 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -1.236 0.412 0.077 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.580 -0.310 -0.171 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.826 -2.590 0.013 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.684 -1.560 0.741 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.705 -1.762 1.409 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.901 1.470 -0.961 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.805 1.174 -2.334 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.497 2.174 -3.259 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.287 3.474 -2.821 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.010 4.431 -3.709 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.380 3.796 -1.474 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.691 2.799 -0.546 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 1.078 -3.921 -0.421 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.076 -4.678 -1.044 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.354 -5.972 -1.492 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.632 -6.508 -1.336 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.639 -5.749 -0.743 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.369 -4.455 -0.294 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.741 0.546 0.108 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.250 0.317 0.958 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.447 1.139 -0.916 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.106 1.076 -2.091 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.705 1.842 -0.539 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.683 2.030 -1.526 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.886 2.693 -1.230 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -8.097 3.159 0.076 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.120 2.989 1.058 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.925 2.336 0.752 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.944 2.861 -2.292 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -9.727 1.755 -2.419 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.428 3.100 -3.529 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -9.797 3.894 -2.040 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.345 -3.321 3.030 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.698 -3.639 1.582 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 2.130 0.748 -0.010 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 3.464 0.427 0.444 0.00 0.00 -0.306 N ATOM 42 H LIG 1 3.701 -0.559 0.434 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 4.397 1.399 0.662 0.00 0.00 +0.238 C ATOM 44 O LIG 1 4.167 2.597 0.581 0.00 0.00 -0.271 OA BRANCH 43 45 ATOM 45 C LIG 1 5.721 0.845 1.029 0.00 0.00 +0.077 C ATOM 46 C LIG 1 6.886 1.509 0.898 0.00 0.00 +0.038 C ATOM 47 C LIG 1 7.085 2.860 0.280 0.00 0.00 +0.051 C BRANCH 46 48 ATOM 48 C LIG 1 8.086 0.778 1.391 0.00 0.00 +0.335 C ATOM 49 O LIG 1 8.115 -0.423 1.619 0.00 0.00 -0.245 OA BRANCH 48 50 ATOM 50 O LIG 1 9.121 1.637 1.561 0.00 0.00 -0.465 OA ATOM 51 C LIG 1 10.316 1.022 2.045 0.00 0.00 +0.280 C ENDBRANCH 48 50 ENDBRANCH 46 48 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 11