REMARK Name = BDB060196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.010 1.010 0.659 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -0.216 0.892 0.019 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -0.499 0.639 -1.421 0.00 0.00 +0.058 C ATOM 4 C LIG 1 -1.995 0.984 -1.461 0.00 0.00 +0.111 C ATOM 5 N LIG 1 -2.552 0.703 -0.115 0.00 0.00 -0.314 N ATOM 6 C LIG 1 -1.428 0.940 0.725 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -1.411 1.138 2.099 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -0.184 1.278 2.754 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.020 1.211 2.040 0.00 0.00 +0.025 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.852 1.332 0.286 0.00 0.00 +0.192 C BRANCH 10 11 ATOM 11 C LIG 1 -4.790 1.541 -0.900 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -5.277 0.453 -1.647 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -6.180 0.638 -2.697 0.00 0.00 +0.120 A ATOM 14 C LIG 1 -6.592 1.930 -3.023 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -6.109 3.022 -2.299 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.217 2.832 -1.244 0.00 0.00 +0.006 A BRANCH 13 17 ATOM 17 O LIG 1 -6.578 -0.514 -3.320 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 -7.676 -0.400 -4.216 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 10 11 BRANCH 10 19 ATOM 19 C LIG 1 -4.587 0.475 1.362 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -4.044 -0.808 1.552 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -3.252 -1.072 0.965 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -5.582 0.870 1.961 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -4.670 -2.003 2.500 0.00 0.00 +0.078 S ATOM 24 O LIG 1 -4.933 -1.445 3.810 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -3.805 -3.156 2.367 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.218 -2.382 1.718 0.00 0.00 +0.150 A ATOM 27 C LIG 1 -6.250 -2.839 0.394 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -7.495 -3.110 -0.188 0.00 0.00 +0.051 A ATOM 29 C LIG 1 -8.686 -2.961 0.543 0.00 0.00 -0.047 A ATOM 30 C LIG 1 -10.011 -3.224 -0.111 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -8.630 -2.502 1.863 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -7.400 -2.215 2.452 0.00 0.00 +0.033 A BRANCH 27 33 ATOM 33 O LIG 1 -5.057 -2.957 -0.267 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 -5.055 -3.688 -1.489 0.00 0.00 +0.277 C ENDBRANCH 27 33 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 5 10 BRANCH 1 35 ATOM 35 N LIG 1 2.225 0.866 -0.078 0.00 0.00 -0.194 N BRANCH 35 36 ATOM 36 S LIG 1 2.953 2.227 -0.773 0.00 0.00 +0.075 S ATOM 37 O LIG 1 4.160 1.753 -1.424 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 1.956 2.954 -1.533 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 3.430 3.275 0.581 0.00 0.00 +0.109 A ATOM 40 C LIG 1 4.764 3.341 0.984 0.00 0.00 +0.032 A ATOM 41 C LIG 1 5.128 4.205 2.019 0.00 0.00 +0.047 A ATOM 42 C LIG 1 4.175 5.012 2.649 0.00 0.00 +0.120 A ATOM 43 C LIG 1 2.852 4.978 2.208 0.00 0.00 +0.047 A ATOM 44 C LIG 1 2.481 4.120 1.167 0.00 0.00 +0.032 A BRANCH 42 45 ATOM 45 O LIG 1 4.663 5.807 3.648 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 3.706 6.389 4.524 0.00 0.00 +0.277 C ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 3.055 -0.323 0.190 0.00 0.00 +0.228 C BRANCH 47 50 ATOM 48 N LIG 1 5.505 -0.503 0.380 0.00 0.00 -0.184 N ATOM 49 H LIG 1 5.509 -0.790 -0.595 0.00 0.00 +0.177 HD ATOM 50 C LIG 1 4.313 -0.097 1.004 0.00 0.00 +0.251 C ATOM 51 O LIG 1 4.283 0.392 2.125 0.00 0.00 -0.272 OA BRANCH 48 52 ATOM 52 S LIG 1 6.999 -0.421 1.111 0.00 0.00 +0.074 S ATOM 53 O LIG 1 6.957 -1.117 2.377 0.00 0.00 -0.150 OA ATOM 54 O LIG 1 7.491 0.932 0.977 0.00 0.00 -0.150 OA BRANCH 52 58 ATOM 55 C LIG 1 9.337 -3.091 -1.778 0.00 0.00 -0.048 A ATOM 56 C LIG 1 9.390 -1.695 -1.911 0.00 0.00 +0.005 A ATOM 57 C LIG 1 8.690 -0.868 -1.028 0.00 0.00 +0.029 A ATOM 58 C LIG 1 7.933 -1.446 -0.007 0.00 0.00 +0.109 A ATOM 59 C LIG 1 7.888 -2.835 0.155 0.00 0.00 +0.029 A ATOM 60 C LIG 1 8.590 -3.652 -0.732 0.00 0.00 +0.005 A BRANCH 55 62 ATOM 61 C LIG 1 11.482 -4.326 -2.195 0.00 0.00 +0.009 C ATOM 62 C LIG 1 10.100 -3.980 -2.728 0.00 0.00 +0.032 C ENDBRANCH 55 62 ENDBRANCH 52 58 ENDBRANCH 48 52 ENDBRANCH 47 50 ENDBRANCH 35 47 ENDBRANCH 1 35 TORSDOF 16