REMARK Name = BDB056822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.921 0.103 -0.902 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.496 0.455 -1.513 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.546 -0.628 -1.164 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.858 -0.262 -1.700 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.982 0.091 -0.962 0.00 0.00 +0.219 C ATOM 6 O LIG 1 5.022 0.467 -1.507 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.892 -0.136 -3.154 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.886 0.916 -3.607 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.484 0.629 -3.056 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 3.908 -0.035 0.563 0.00 0.00 +0.077 C ATOM 11 C LIG 1 3.981 -1.508 0.990 0.00 0.00 +0.031 C ATOM 12 C LIG 1 5.454 -1.756 1.315 0.00 0.00 +0.051 C ATOM 13 C LIG 1 5.853 -0.460 2.011 0.00 0.00 +0.019 C ATOM 14 C LIG 1 5.086 0.647 1.290 0.00 0.00 +0.014 C BRANCH 12 15 ATOM 15 N LIG 1 6.234 -1.992 0.104 0.00 0.00 -0.327 NA ATOM 16 H LIG 1 7.225 -2.044 0.338 0.00 0.00 +0.118 HD ATOM 17 H LIG 1 6.158 -1.200 -0.544 0.00 0.00 +0.118 HD ENDBRANCH 12 15 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 19 ATOM 18 C LIG 1 -1.785 -0.860 1.419 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -0.938 0.009 0.657 0.00 0.00 -0.007 A ATOM 20 C LIG 1 -0.094 0.892 1.382 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -0.038 0.911 2.775 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.843 0.057 3.504 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -1.709 -0.812 2.841 0.00 0.00 +0.049 A ATOM 24 CL LIG 1 -2.698 -1.819 3.855 0.00 0.00 -0.083 Cl BRANCH 18 27 ATOM 25 C LIG 1 -3.307 -4.082 0.101 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -2.406 -3.165 0.661 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -2.742 -1.806 0.809 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -4.023 -1.391 0.420 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -4.925 -2.295 -0.143 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -4.566 -3.631 -0.309 0.00 0.00 +0.003 A BRANCH 25 32 ATOM 31 C LIG 1 -2.185 -5.752 -1.394 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -2.915 -5.526 -0.079 0.00 0.00 +0.032 C ENDBRANCH 25 32 ENDBRANCH 18 27 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 O LIG 1 -1.251 -1.149 -1.521 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -0.983 -1.874 -0.936 0.00 0.00 +0.211 HD ENDBRANCH 1 33 BRANCH 1 35 ATOM 35 C LIG 1 -2.034 1.083 -1.381 0.00 0.00 +0.041 C BRANCH 35 36 ATOM 36 C LIG 1 -1.880 2.561 -1.004 0.00 0.00 +0.022 C BRANCH 36 37 ATOM 37 C LIG 1 -2.775 2.961 0.171 0.00 0.00 +0.107 C BRANCH 37 38 ATOM 38 N LIG 1 -2.557 4.334 0.560 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -1.909 4.565 1.299 0.00 0.00 +0.152 HD ATOM 40 C LIG 1 -3.131 5.387 -0.082 0.00 0.00 +0.400 C ATOM 41 O LIG 1 -3.905 5.308 -1.023 0.00 0.00 -0.226 OA BRANCH 40 42 ATOM 42 O LIG 1 -2.700 6.538 0.489 0.00 0.00 -0.454 OA ATOM 43 C LIG 1 -3.242 7.716 -0.109 0.00 0.00 +0.282 C ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 12