REMARK Name = BDB037774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.122 -2.295 -0.428 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.002 -1.275 -0.037 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.642 0.060 0.039 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.815 0.778 0.398 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.836 -0.080 0.550 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.754 0.524 -0.248 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.675 -0.635 0.210 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.320 -1.317 0.355 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.251 -1.964 -0.469 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.106 -2.703 -0.973 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.945 2.240 0.597 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.208 2.828 0.558 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.367 4.255 0.676 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.833 4.580 0.642 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.581 3.279 0.528 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.015 4.898 1.864 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.507 2.197 0.223 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.943 2.936 0.770 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.575 1.803 -1.201 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.642 1.502 -2.322 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.170 -2.419 0.797 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.897 -3.127 -0.351 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.220 -4.568 0.012 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.598 -4.636 1.381 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.508 -4.427 2.279 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -2.514 -3.371 1.800 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 6 27 ATOM 27 C LIG 1 0.938 0.825 -1.755 0.00 0.00 -0.001 C ATOM 28 C LIG 1 2.127 1.762 -2.135 0.00 0.00 +0.004 C ATOM 29 C LIG 1 1.126 2.929 -2.181 0.00 0.00 +0.001 C ATOM 30 C LIG 1 0.028 1.889 -2.447 0.00 0.00 +0.004 C ENDBRANCH 6 27 BRANCH 7 31 ATOM 31 N LIG 1 3.099 -0.419 -0.033 0.00 0.00 -0.299 N ATOM 32 H LIG 1 3.557 -1.133 -0.592 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 3.852 0.369 0.806 0.00 0.00 +0.245 C ATOM 34 O LIG 1 3.369 1.002 1.737 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 5.320 0.400 0.555 0.00 0.00 +0.037 A ATOM 36 C LIG 1 6.168 0.750 1.615 0.00 0.00 +0.025 A ATOM 37 C LIG 1 7.560 0.798 1.437 0.00 0.00 +0.056 A ATOM 38 C LIG 1 8.090 0.511 0.169 0.00 0.00 +0.012 A ATOM 39 C LIG 1 7.249 0.176 -0.893 0.00 0.00 +0.001 A ATOM 40 C LIG 1 5.867 0.123 -0.704 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 8.463 1.191 2.580 0.00 0.00 +0.417 C ATOM 42 F LIG 1 8.598 2.540 2.694 0.00 0.00 -0.166 F ATOM 43 F LIG 1 8.015 0.752 3.789 0.00 0.00 -0.166 F ATOM 44 F LIG 1 9.728 0.698 2.454 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 7 31 BRANCH 1 46 ATOM 45 C LIG 1 -0.680 -3.283 -2.624 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.501 -3.517 -1.130 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8