REMARK Name = BDB037682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.081 -2.736 -0.193 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.781 -2.673 -0.720 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.087 -1.502 -0.948 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.961 -1.855 -1.830 0.00 0.00 +0.083 A ATOM 5 N LIG 1 0.972 -3.177 -2.059 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.563 -0.182 -0.459 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.101 -0.199 -0.509 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.085 -3.680 -1.150 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.743 -1.510 0.025 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.867 -1.449 0.545 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.118 0.018 0.893 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.371 0.663 0.925 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.049 0.878 2.126 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.479 0.449 3.314 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.121 0.652 4.471 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.246 -0.188 3.320 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.431 -0.405 2.116 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.247 -5.019 -0.712 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.054 -5.377 0.606 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.142 -6.691 1.035 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.655 -7.644 0.157 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.994 -7.282 -1.146 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.805 -5.969 -1.579 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -2.742 0.949 0.140 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.558 0.725 0.704 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.605 2.221 -0.364 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -1.883 2.488 -1.318 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.426 3.280 0.284 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -3.820 3.195 1.627 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -4.599 4.212 2.207 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -4.956 5.324 1.427 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -4.553 5.417 0.094 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -3.787 4.399 -0.475 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -5.008 4.130 3.658 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -6.172 4.786 3.923 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -4.076 4.668 4.490 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -5.197 2.849 4.083 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -3.291 -4.313 1.336 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.901 -3.945 -0.092 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.952 -0.964 -2.517 0.00 0.00 +0.139 C BRANCH 40 41 ATOM 41 N LIG 1 3.219 -1.052 -1.789 0.00 0.00 -0.307 NA ATOM 42 H LIG 1 3.508 -2.032 -1.806 0.00 0.00 +0.123 HD BRANCH 41 43 ATOM 43 C LIG 1 4.262 -0.222 -2.375 0.00 0.00 +0.109 C BRANCH 43 44 ATOM 44 C LIG 1 4.147 1.185 -1.879 0.00 0.00 -0.007 C ATOM 45 C LIG 1 5.082 1.783 -1.122 0.00 0.00 +0.064 C BRANCH 45 46 ATOM 46 C LIG 1 4.877 3.111 -0.494 0.00 0.00 +0.239 C ATOM 47 N LIG 1 4.481 4.174 -1.287 0.00 0.00 -0.304 N ATOM 48 C LIG 1 4.538 4.210 -2.741 0.00 0.00 +0.132 C ATOM 49 C LIG 1 4.114 5.420 -0.634 0.00 0.00 +0.132 C ATOM 50 O LIG 1 5.086 3.199 0.715 0.00 0.00 -0.271 OA ENDBRANCH 45 46 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 11