REMARK Name = BDB036669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.489 -3.179 -1.976 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.296 -3.930 -1.322 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.664 -2.338 -0.158 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.083 -1.013 -0.463 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.257 -0.179 -1.233 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.045 -0.714 -1.659 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.605 -1.991 -1.373 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.338 -2.065 -2.011 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.040 -0.921 -2.632 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.114 -0.076 -2.415 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.428 -2.836 -0.606 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 4.186 -4.381 0.977 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.567 -3.068 0.586 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.324 -0.574 0.070 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.927 -1.374 0.272 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.804 0.676 0.253 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.019 1.780 0.458 0.00 0.00 -0.264 N ATOM 18 H LIG 1 4.009 1.817 0.513 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 5.712 2.918 0.639 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.983 2.512 0.601 0.00 0.00 +0.068 A ATOM 21 C LIG 1 7.098 1.124 0.384 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.159 3.512 0.789 0.00 0.00 +0.040 C ATOM 23 C LIG 1 9.428 3.081 1.477 0.00 0.00 +0.010 C ATOM 24 C LIG 1 9.431 3.347 -0.002 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -2.070 -3.193 -2.532 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.643 -4.432 -2.039 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.019 -2.930 -3.955 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.867 -1.877 -1.658 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.726 -1.798 -0.267 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.295 -0.733 0.444 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -4.066 0.235 -0.212 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -4.250 0.113 -1.596 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -3.641 -0.923 -2.319 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.719 1.380 0.541 0.00 0.00 +0.039 C ATOM 35 C LIG 1 -3.716 2.196 1.368 0.00 0.00 +0.086 C ATOM 36 C LIG 1 -4.420 3.418 1.941 0.00 0.00 +0.262 C ATOM 37 F LIG 1 -3.682 3.925 2.960 0.00 0.00 -0.204 F ATOM 38 F LIG 1 -4.461 4.387 0.983 0.00 0.00 -0.204 F ATOM 39 C LIG 1 -5.864 3.130 2.403 0.00 0.00 +0.159 C ATOM 40 N LIG 1 -6.124 1.696 2.636 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 -7.461 1.476 3.181 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -5.903 0.890 1.421 0.00 0.00 +0.092 C ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 -1.984 -2.726 0.421 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -2.825 -3.548 1.237 0.00 0.00 +0.277 C ENDBRANCH 29 43 BRANCH 33 45 ATOM 45 O LIG 1 -3.936 -1.029 -3.650 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -3.242 -0.042 -4.417 0.00 0.00 +0.277 C ENDBRANCH 33 45 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10