REMARK Name = BDB029838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.076 -0.020 0.600 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.197 -0.976 0.223 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.417 0.478 1.157 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -1.518 1.496 1.199 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -2.507 -0.336 0.902 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -2.360 -1.490 0.505 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -3.865 0.233 1.114 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -4.073 1.556 1.498 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -3.029 2.379 1.691 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -5.368 2.039 1.683 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -5.626 3.675 2.163 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -6.472 1.208 1.484 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -6.288 -0.124 1.095 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -4.978 -0.601 0.914 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -7.410 -1.026 0.880 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -7.249 -2.373 0.647 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -8.461 -2.856 0.496 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -9.401 -1.877 0.621 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -10.824 -2.065 0.508 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -8.751 -0.699 0.866 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 0.571 0.989 -0.621 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.279 0.345 -1.881 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.139 2.338 -0.323 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 2.316 0.829 -0.262 0.00 0.00 +0.191 C BRANCH 24 27 ATOM 25 N LIG 1 5.556 1.000 -1.205 0.00 0.00 -0.181 NA ATOM 26 C LIG 1 4.615 1.881 -0.480 0.00 0.00 +0.114 C ATOM 27 C LIG 1 3.184 1.826 -1.048 0.00 0.00 +0.027 C ATOM 28 C LIG 1 3.238 1.567 -2.557 0.00 0.00 +0.008 C ATOM 29 C LIG 1 3.952 0.265 -2.916 0.00 0.00 +0.017 C ATOM 30 C LIG 1 5.001 -0.171 -1.894 0.00 0.00 +0.109 C BRANCH 25 31 ATOM 31 S LIG 1 7.183 1.043 -0.776 0.00 0.00 +0.032 S ATOM 32 O LIG 1 7.925 0.199 -1.686 0.00 0.00 -0.158 OA ATOM 33 O LIG 1 7.540 2.439 -0.617 0.00 0.00 -0.158 OA BRANCH 31 34 ATOM 34 C LIG 1 7.247 0.320 0.862 0.00 0.00 +0.185 C BRANCH 34 36 ATOM 35 C LIG 1 7.301 -2.172 0.301 0.00 0.00 +0.005 C ATOM 36 C LIG 1 6.604 -1.046 1.047 0.00 0.00 +0.021 C ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 25 31 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9