REMARK Name = BDB037863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.236 -2.108 -0.329 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.769 -1.206 0.046 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.556 0.140 0.273 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.819 0.713 0.590 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.760 -0.242 0.570 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.789 0.785 0.098 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.835 -0.293 0.455 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.120 -1.391 0.246 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.585 -1.696 -0.178 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.520 -2.472 -0.404 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.095 2.136 0.898 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.397 2.622 0.840 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -4.631 1.893 0.524 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -5.740 2.880 0.921 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -5.101 4.245 0.692 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -3.664 4.019 1.132 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -1.171 2.898 1.194 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -4.734 1.548 -0.913 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -4.836 1.282 -2.039 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 8 20 ATOM 20 C LIG 1 -2.939 -2.599 0.193 0.00 0.00 +0.114 C ATOM 21 C LIG 1 -3.780 -2.651 -1.093 0.00 0.00 +0.055 C ATOM 22 C LIG 1 -5.243 -2.377 -0.789 0.00 0.00 +0.162 C ATOM 23 O LIG 1 -5.792 -3.336 0.116 0.00 0.00 -0.380 OA ATOM 24 C LIG 1 -4.921 -3.774 1.157 0.00 0.00 +0.162 C ATOM 25 C LIG 1 -3.801 -2.792 1.454 0.00 0.00 +0.055 C ENDBRANCH 8 20 BRANCH 6 26 ATOM 26 C LIG 1 0.799 1.425 -1.299 0.00 0.00 -0.001 C ATOM 27 C LIG 1 1.007 0.616 -2.603 0.00 0.00 +0.004 C ATOM 28 C LIG 1 1.685 1.865 -3.201 0.00 0.00 +0.001 C ATOM 29 C LIG 1 1.928 2.375 -1.765 0.00 0.00 +0.004 C ENDBRANCH 6 26 BRANCH 7 30 ATOM 30 N LIG 1 3.232 0.133 0.569 0.00 0.00 -0.299 N ATOM 31 H LIG 1 3.502 0.559 1.444 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 4.136 0.148 -0.468 0.00 0.00 +0.245 C ATOM 33 O LIG 1 3.877 -0.149 -1.625 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 5.511 0.605 -0.123 0.00 0.00 +0.037 A ATOM 35 C LIG 1 6.088 0.332 1.125 0.00 0.00 +0.025 A ATOM 36 C LIG 1 7.387 0.780 1.421 0.00 0.00 +0.056 A ATOM 37 C LIG 1 8.105 1.483 0.440 0.00 0.00 +0.012 A ATOM 38 C LIG 1 7.538 1.738 -0.809 0.00 0.00 +0.001 A ATOM 39 C LIG 1 6.246 1.296 -1.092 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 8.017 0.468 2.756 0.00 0.00 +0.417 C ATOM 41 F LIG 1 8.934 1.396 3.147 0.00 0.00 -0.166 F ATOM 42 F LIG 1 8.665 -0.728 2.760 0.00 0.00 -0.166 F ATOM 43 F LIG 1 7.103 0.403 3.766 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 7 30 BRANCH 1 45 ATOM 44 C LIG 1 0.201 -4.547 0.138 0.00 0.00 +0.025 C ATOM 45 C LIG 1 0.042 -3.439 -0.895 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8