REMARK Name = BDB054744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.582 1.035 -1.669 0.00 0.00 +0.134 A ATOM 2 C LIG 1 -2.057 1.542 -2.872 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -0.717 1.963 -2.918 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.089 1.907 -1.782 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.423 1.438 -0.570 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -1.767 1.019 -0.528 0.00 0.00 +0.055 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.445 1.365 0.620 0.00 0.00 +0.022 A ATOM 8 C LIG 1 0.240 2.116 1.789 0.00 0.00 +0.124 A ATOM 9 N LIG 1 1.059 2.034 2.855 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 2.129 1.209 2.783 0.00 0.00 +0.121 A ATOM 11 C LIG 1 2.441 0.419 1.684 0.00 0.00 +0.001 A ATOM 12 C LIG 1 1.560 0.507 0.599 0.00 0.00 +0.022 A BRANCH 11 13 ATOM 13 C LIG 1 3.638 -0.432 1.636 0.00 0.00 -0.016 A ATOM 14 C LIG 1 4.560 -0.304 0.579 0.00 0.00 +0.009 A ATOM 15 C LIG 1 5.705 -1.099 0.514 0.00 0.00 +0.005 A ATOM 16 C LIG 1 5.968 -2.049 1.511 0.00 0.00 -0.033 A ATOM 17 C LIG 1 5.050 -2.190 2.560 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.902 -1.390 2.623 0.00 0.00 +0.009 A BRANCH 16 19 ATOM 19 C LIG 1 7.215 -2.910 1.444 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 N LIG 1 8.428 -2.380 2.081 0.00 0.00 -0.304 NA ATOM 21 C LIG 1 8.313 -2.263 3.531 0.00 0.00 +0.104 C ATOM 22 C LIG 1 8.905 -1.138 1.480 0.00 0.00 +0.104 C ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 13 BRANCH 8 23 ATOM 23 N LIG 1 -0.826 3.017 1.918 0.00 0.00 -0.343 N ATOM 24 H LIG 1 -0.760 3.737 1.204 0.00 0.00 +0.144 HD ATOM 25 H LIG 1 -1.712 2.542 1.800 0.00 0.00 +0.144 HD ENDBRANCH 8 23 ENDBRANCH 5 7 BRANCH 2 26 ATOM 26 C LIG 1 -2.822 1.690 -4.154 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.344 2.282 -5.119 0.00 0.00 -0.270 OA ATOM 28 N LIG 1 -4.084 1.161 -4.233 0.00 0.00 -0.325 N ATOM 29 H LIG 1 -4.638 1.484 -5.017 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 -4.580 0.985 -3.365 0.00 0.00 +0.145 HD ENDBRANCH 2 26 BRANCH 1 31 ATOM 31 O LIG 1 -3.902 0.707 -1.647 0.00 0.00 -0.484 OA BRANCH 31 33 ATOM 32 C LIG 1 -4.055 -0.894 0.370 0.00 0.00 +0.057 C ATOM 33 C LIG 1 -4.405 -0.507 -1.067 0.00 0.00 +0.201 C BRANCH 33 34 ATOM 34 C LIG 1 -5.930 -0.442 -1.203 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.705 0.704 -0.881 0.00 0.00 +0.061 A ATOM 36 C LIG 1 -8.108 0.637 -1.023 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -8.738 -0.528 -1.462 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -7.980 -1.649 -1.777 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.592 -1.611 -1.646 0.00 0.00 +0.008 A BRANCH 35 40 ATOM 40 C LIG 1 -6.110 2.031 -0.446 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -7.014 2.843 0.176 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -5.640 2.753 -1.503 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -5.079 1.918 0.434 0.00 0.00 -0.166 F ENDBRANCH 35 40 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 10