REMARK Name = BDB037347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.658 -1.753 0.728 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.406 -1.171 0.439 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.225 -0.005 -0.296 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.157 0.309 -0.171 0.00 0.00 +0.086 A ATOM 5 N LIG 1 0.751 -0.555 0.666 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -2.398 0.593 -0.998 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -3.665 0.408 -0.144 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.123 -1.579 0.801 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.819 -1.058 0.318 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.956 -1.517 0.473 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.134 2.023 -1.430 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.881 3.068 -0.522 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.676 4.376 -0.970 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.728 4.651 -2.329 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.528 5.903 -2.760 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.985 3.644 -3.249 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.190 2.337 -2.803 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.409 -2.859 1.097 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.513 -2.963 1.956 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.073 -4.212 2.225 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.552 -5.354 1.619 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.482 -5.248 0.732 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.085 -4.002 0.463 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.705 1.209 1.097 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -2.998 0.980 1.789 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.839 1.679 1.716 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.853 1.847 2.931 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -6.037 1.996 0.911 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.945 2.818 -0.218 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.093 3.112 -0.973 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -8.328 2.583 -0.562 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -8.420 1.787 0.582 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -7.275 1.497 1.323 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.978 3.970 -2.208 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -6.229 3.373 -3.178 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.177 4.257 -2.788 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.384 5.169 -1.961 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -3.495 -4.105 0.993 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.886 -2.870 1.649 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 0.952 1.438 -0.791 0.00 0.00 +0.165 C BRANCH 40 41 ATOM 41 N LIG 1 2.376 1.115 -0.894 0.00 0.00 -0.295 N ATOM 42 C LIG 1 3.209 1.597 0.103 0.00 0.00 +0.239 C ATOM 43 O LIG 1 2.911 2.515 0.864 0.00 0.00 -0.271 OA ATOM 44 C LIG 1 2.764 0.123 -1.887 0.00 0.00 +0.132 C BRANCH 42 45 ATOM 45 C LIG 1 4.554 0.984 0.228 0.00 0.00 +0.064 C ATOM 46 C LIG 1 4.683 -0.291 0.629 0.00 0.00 -0.007 C BRANCH 46 47 ATOM 47 C LIG 1 5.969 -1.028 0.872 0.00 0.00 +0.112 C BRANCH 47 48 ATOM 48 N LIG 1 7.167 -0.377 0.336 0.00 0.00 -0.294 NA ATOM 49 C LIG 1 8.380 -0.881 1.016 0.00 0.00 +0.113 C ATOM 50 C LIG 1 9.642 -0.635 0.177 0.00 0.00 +0.175 C ATOM 51 O LIG 1 9.630 -1.355 -1.064 0.00 0.00 -0.377 OA ATOM 52 C LIG 1 8.307 -1.598 -1.560 0.00 0.00 +0.175 C ATOM 53 C LIG 1 7.295 -0.523 -1.132 0.00 0.00 +0.113 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 42 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 11