REMARK Name = BDB056805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.896 0.157 1.110 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.099 1.296 0.653 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.076 0.848 -0.449 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.135 1.836 -0.693 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.408 1.524 -1.164 0.00 0.00 +0.216 C ATOM 6 O LIG 1 4.282 2.381 -1.293 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 1.816 3.243 -0.456 0.00 0.00 +0.108 C ATOM 8 C LIG 1 0.328 3.518 -0.609 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.511 2.679 0.356 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 3.674 0.065 -1.502 0.00 0.00 +0.096 C BRANCH 10 11 ATOM 11 C LIG 1 5.024 -0.133 -2.195 0.00 0.00 +0.009 C BRANCH 11 12 ATOM 12 C LIG 1 5.266 -1.608 -2.525 0.00 0.00 +0.002 C BRANCH 12 13 ATOM 13 C LIG 1 6.546 -1.852 -3.332 0.00 0.00 +0.015 C BRANCH 13 14 ATOM 14 C LIG 1 7.851 -1.400 -2.671 0.00 0.00 +0.077 C BRANCH 14 15 ATOM 15 N LIG 1 8.090 -2.075 -1.401 0.00 0.00 -0.330 NA ATOM 16 H LIG 1 7.385 -1.787 -0.724 0.00 0.00 +0.118 HD ATOM 17 H LIG 1 8.983 -1.761 -1.021 0.00 0.00 +0.118 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 19 ATOM 18 C LIG 1 -2.220 -0.602 -1.067 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -1.293 -0.842 -0.014 0.00 0.00 -0.005 A ATOM 20 C LIG 1 -0.656 -2.119 -0.008 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -0.927 -3.118 -0.946 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -1.848 -2.878 -1.946 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -2.474 -1.641 -2.000 0.00 0.00 +0.131 A ATOM 24 F LIG 1 -3.352 -1.440 -2.998 0.00 0.00 -0.205 F BRANCH 18 27 ATOM 25 C LIG 1 -4.913 2.073 -0.991 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -4.189 0.903 -0.714 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -2.944 0.654 -1.311 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -2.469 1.573 -2.261 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -3.182 2.739 -2.548 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -4.392 2.994 -1.906 0.00 0.00 +0.003 A BRANCH 25 32 ATOM 31 C LIG 1 -6.013 3.008 1.055 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -6.223 2.339 -0.295 0.00 0.00 +0.032 C ENDBRANCH 25 32 ENDBRANCH 18 27 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 O LIG 1 -0.108 -0.596 2.078 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 0.133 0.006 2.806 0.00 0.00 +0.211 HD ENDBRANCH 1 33 BRANCH 1 35 ATOM 35 C LIG 1 -2.091 0.700 1.949 0.00 0.00 +0.041 C BRANCH 35 36 ATOM 36 C LIG 1 -3.092 -0.329 2.517 0.00 0.00 +0.022 C BRANCH 36 37 ATOM 37 C LIG 1 -2.652 -1.057 3.785 0.00 0.00 +0.107 C BRANCH 37 38 ATOM 38 N LIG 1 -1.735 -2.133 3.517 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -0.993 -1.982 2.839 0.00 0.00 +0.152 HD ATOM 40 C LIG 1 -1.474 -3.109 4.428 0.00 0.00 +0.400 C ATOM 41 O LIG 1 -2.089 -3.295 5.467 0.00 0.00 -0.226 OA BRANCH 40 42 ATOM 42 O LIG 1 -0.403 -3.827 4.010 0.00 0.00 -0.454 OA ATOM 43 C LIG 1 -0.036 -4.886 4.894 0.00 0.00 +0.282 C ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 16