REMARK Name = BDB055438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.162 -0.140 0.740 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.431 0.506 0.989 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.829 1.596 0.184 0.00 0.00 -0.020 A ATOM 4 C LIG 1 1.899 2.167 -0.859 0.00 0.00 +0.046 C ATOM 5 C LIG 1 4.127 2.144 0.354 0.00 0.00 -0.013 A ATOM 6 C LIG 1 4.978 1.603 1.334 0.00 0.00 +0.009 A ATOM 7 C LIG 1 4.576 0.529 2.122 0.00 0.00 +0.002 A ATOM 8 C LIG 1 3.313 -0.025 1.940 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 4.624 3.262 -0.462 0.00 0.00 -0.017 A ATOM 10 C LIG 1 4.631 4.571 0.046 0.00 0.00 +0.010 A ATOM 11 C LIG 1 5.106 5.634 -0.726 0.00 0.00 +0.020 A ATOM 12 C LIG 1 5.582 5.395 -2.013 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 6.166 6.703 -2.965 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 5.587 4.103 -2.534 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.111 3.041 -1.760 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 0.165 -0.395 2.111 0.00 0.00 +0.075 S ATOM 17 O LIG 1 0.469 -1.707 2.641 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.225 0.773 2.967 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 -1.478 -0.384 1.376 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -2.342 -1.504 1.326 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -1.974 -2.812 1.978 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -3.579 -1.370 0.633 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -4.515 -2.543 0.467 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -3.954 -0.112 0.120 0.00 0.00 +0.125 A ATOM 25 C LIG 1 -3.092 0.981 0.189 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -1.861 0.847 0.816 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 -5.157 0.017 -0.525 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 -6.051 0.931 0.127 0.00 0.00 +0.278 C ATOM 29 C LIG 1 -6.555 1.904 -0.932 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 -7.228 0.176 0.742 0.00 0.00 +0.346 C ATOM 31 O LIG 1 -7.445 -1.024 0.718 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 -8.081 0.993 1.401 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 -8.762 0.380 1.753 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 34 ATOM 34 C LIG 1 1.124 -1.163 -0.346 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 C LIG 1 2.047 -2.360 -0.114 0.00 0.00 +0.021 C BRANCH 35 36 ATOM 36 C LIG 1 1.937 -3.421 -1.214 0.00 0.00 +0.001 C BRANCH 36 38 ATOM 37 C LIG 1 0.587 -5.289 -2.233 0.00 0.00 +0.004 C ATOM 38 C LIG 1 0.610 -4.182 -1.190 0.00 0.00 -0.003 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 12