REMARK Name = BDB033209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.096 1.894 -0.517 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.912 0.446 -0.555 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.487 0.093 -1.006 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.515 1.186 -0.607 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -0.899 2.179 -1.728 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.272 1.810 -1.544 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.983 0.725 -0.655 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.098 1.865 0.700 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.282 2.523 0.530 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.367 2.695 -1.496 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.642 2.271 -1.133 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.626 3.237 -1.063 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -5.431 4.528 -1.382 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -4.186 4.833 -1.767 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -3.149 3.984 -1.843 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.968 0.988 -0.797 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.113 0.062 -1.811 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.101 -1.292 -1.433 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.219 -2.312 -2.381 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.384 -1.968 -3.714 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.506 -2.933 -4.634 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.430 -0.635 -4.112 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.296 0.384 -3.162 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -4.886 -1.676 -0.028 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -5.960 -1.617 0.871 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -3.748 -2.037 0.260 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.349 -1.294 0.462 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.287 -2.488 0.656 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.879 -0.040 1.162 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -5.707 -1.936 2.295 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -5.250 -3.381 2.507 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -4.747 -0.938 2.948 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 3.502 2.325 -0.507 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 7.009 0.431 0.859 0.00 0.00 +0.102 C ATOM 35 C LIG 1 5.777 -0.007 0.046 0.00 0.00 +0.180 C ATOM 36 O LIG 1 4.586 0.447 0.689 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.417 1.875 0.666 0.00 0.00 +0.132 C ATOM 38 C LIG 1 5.766 2.619 0.603 0.00 0.00 +0.034 C ATOM 39 C LIG 1 6.845 1.870 1.375 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 7.157 -0.490 2.011 0.00 0.00 -0.184 NA ATOM 41 H LIG 1 6.407 -0.439 2.704 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 8.671 -0.678 2.712 0.00 0.00 +0.066 S ATOM 43 O LIG 1 8.481 -1.436 3.927 0.00 0.00 -0.152 OA ATOM 44 O LIG 1 9.333 0.608 2.711 0.00 0.00 -0.152 OA BRANCH 42 48 ATOM 45 C LIG 1 10.550 -4.812 -0.456 0.00 0.00 +0.073 C ATOM 46 C LIG 1 10.411 -3.524 0.279 0.00 0.00 +0.077 A ATOM 47 S LIG 1 8.991 -3.207 1.196 0.00 0.00 -0.053 S ATOM 48 C LIG 1 9.641 -1.693 1.657 0.00 0.00 +0.162 A ATOM 49 C LIG 1 10.882 -1.526 1.082 0.00 0.00 +0.147 A ATOM 50 N LIG 1 11.317 -2.568 0.283 0.00 0.00 -0.251 NA ENDBRANCH 42 48 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 11