REMARK Name = BDB025921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.237 -0.395 -0.196 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.924 0.981 -0.253 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.408 1.410 -0.222 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.468 0.489 -0.133 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.130 -0.873 -0.072 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.083 -1.814 0.019 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.193 -1.314 -0.101 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.175 -3.202 2.314 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.654 -2.770 0.936 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.723 -2.886 -0.093 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.013 -4.282 -0.429 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.412 -2.107 -1.323 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.415 -0.950 -1.415 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.951 -1.588 -1.412 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.599 -0.778 -0.228 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.091 -1.323 1.062 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.873 0.945 -0.101 0.00 0.00 -0.022 C ATOM 18 C LIG 1 4.032 -0.006 0.002 0.00 0.00 +0.147 C ATOM 19 N LIG 1 5.175 0.886 -0.005 0.00 0.00 -0.259 N ATOM 20 C LIG 1 6.481 0.489 0.071 0.00 0.00 +0.404 C ATOM 21 O LIG 1 7.424 1.269 0.063 0.00 0.00 -0.226 OA ATOM 22 C LIG 1 4.812 2.277 -0.099 0.00 0.00 +0.139 C ATOM 23 C LIG 1 3.325 2.210 -0.157 0.00 0.00 -0.002 C BRANCH 20 24 ATOM 24 O LIG 1 6.588 -0.862 0.154 0.00 0.00 -0.445 OA BRANCH 24 25 ATOM 25 C LIG 1 7.885 -1.505 0.245 0.00 0.00 +0.107 C ATOM 26 C LIG 1 8.725 -1.245 -1.010 0.00 0.00 +0.055 C ATOM 27 C LIG 1 8.622 -1.096 1.525 0.00 0.00 +0.055 C ATOM 28 C LIG 1 7.568 -3.006 0.321 0.00 0.00 +0.055 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -2.036 1.846 -0.335 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.914 1.328 -0.320 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.048 3.212 -0.441 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -1.090 3.968 -0.528 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.433 3.761 -0.505 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -4.360 3.760 0.621 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -5.593 4.282 0.457 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -6.007 4.852 -0.849 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -7.128 5.314 -1.012 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -5.056 4.824 -1.839 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -5.332 5.231 -2.727 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.798 4.300 -1.679 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.901 3.214 1.937 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -4.793 3.455 2.934 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.743 1.868 1.889 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.722 3.746 2.340 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7