REMARK Name = BDB043535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.023 -0.200 -0.575 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.846 -1.425 -0.462 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.326 -1.207 -0.045 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.920 -0.014 -0.805 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.076 1.269 -0.741 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -2.253 1.966 0.625 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.568 1.028 -0.933 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.133 1.964 -1.325 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.770 -2.299 -1.721 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.903 -1.774 -3.015 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.861 -2.608 -4.136 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.682 -3.978 -3.975 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.623 -5.004 -5.354 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.550 -4.522 -2.701 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.598 -3.689 -1.580 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.631 -1.188 1.453 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.661 -0.977 2.443 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.003 -0.996 3.798 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.782 -0.737 4.984 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.316 -1.225 4.195 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.295 -1.435 3.229 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.955 -1.419 1.873 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.455 -0.386 -0.496 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 2.221 0.047 -1.728 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.414 -0.876 -2.908 0.00 0.00 +0.006 C ATOM 26 C LIG 1 3.581 -0.546 -2.025 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.107 0.039 0.826 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 2.184 1.779 1.184 0.00 0.00 -0.024 S ATOM 29 O LIG 1 2.923 2.439 0.124 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 0.847 2.208 1.552 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 2.589 1.104 3.843 0.00 0.00 +0.035 C ATOM 32 C LIG 1 3.207 1.919 2.699 0.00 0.00 +0.080 C ATOM 33 C LIG 1 3.246 3.403 3.106 0.00 0.00 +0.035 C ATOM 34 C LIG 1 4.642 1.441 2.434 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.592 2.278 -1.808 0.00 0.00 +0.111 C BRANCH 35 36 ATOM 36 C LIG 1 -2.255 1.900 -3.237 0.00 0.00 +0.211 C ATOM 37 O LIG 1 -2.954 1.164 -3.922 0.00 0.00 -0.276 OA ATOM 38 N LIG 1 -1.089 2.416 -3.716 0.00 0.00 -0.329 N ATOM 39 H LIG 1 -0.777 2.078 -4.616 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -0.355 2.651 -3.044 0.00 0.00 +0.145 HD ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 9