REMARK Name = BDB046536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.203 0.850 0.222 0.00 0.00 -0.265 N ATOM 2 C LIG 1 0.057 -0.563 0.126 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -0.795 -1.108 -0.845 0.00 0.00 +0.143 A ATOM 4 C LIG 1 -1.001 -2.488 -0.932 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.333 -3.353 -0.071 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.532 -2.832 0.886 0.00 0.00 +0.002 A ATOM 7 O LIG 1 -1.522 -0.362 -1.727 0.00 0.00 -0.478 OA ATOM 8 C LIG 1 -1.022 0.948 -1.922 0.00 0.00 +0.262 C ATOM 9 C LIG 1 0.719 -1.449 0.988 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -0.360 1.677 -0.744 0.00 0.00 +0.261 C ATOM 11 O LIG 1 -0.257 2.906 -0.723 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 0.955 1.470 1.311 0.00 0.00 +0.114 C BRANCH 12 13 ATOM 13 C LIG 1 2.446 1.575 0.981 0.00 0.00 +0.019 C BRANCH 13 14 ATOM 14 C LIG 1 3.224 2.276 2.093 0.00 0.00 +0.002 C BRANCH 14 15 ATOM 15 C LIG 1 4.723 2.433 1.805 0.00 0.00 +0.001 C BRANCH 15 16 ATOM 16 C LIG 1 5.508 1.117 1.810 0.00 0.00 +0.017 C BRANCH 16 17 ATOM 17 C LIG 1 5.674 0.507 0.419 0.00 0.00 +0.105 C BRANCH 17 18 ATOM 18 N LIG 1 6.265 -0.831 0.513 0.00 0.00 -0.195 NA ATOM 19 H LIG 1 7.169 -0.928 0.978 0.00 0.00 +0.148 HD BRANCH 18 21 ATOM 20 C LIG 1 4.762 -2.471 -0.990 0.00 0.00 +0.214 C ATOM 21 S LIG 1 5.281 -2.175 0.686 0.00 0.00 +0.027 S ATOM 22 O LIG 1 6.158 -3.253 1.084 0.00 0.00 -0.158 OA ATOM 23 O LIG 1 4.131 -1.806 1.479 0.00 0.00 -0.158 OA ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 8 24 ATOM 24 C LIG 1 -2.138 1.803 -2.549 0.00 0.00 +0.095 C BRANCH 24 25 ATOM 25 C LIG 1 -3.245 2.228 -1.575 0.00 0.00 +0.233 C BRANCH 25 26 ATOM 26 O LIG 1 -3.729 1.157 -0.772 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.694 0.320 -1.262 0.00 0.00 +0.124 A ATOM 28 C LIG 1 -5.074 -0.725 -0.397 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -6.062 -1.637 -0.804 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -6.659 -1.519 -2.056 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -6.278 -0.489 -2.910 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -5.300 0.428 -2.515 0.00 0.00 +0.046 A BRANCH 28 33 ATOM 33 C LIG 1 -4.441 -0.868 0.970 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -4.919 0.159 1.964 0.00 0.00 +0.309 C ATOM 35 O LIG 1 -5.950 0.811 1.943 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.080 0.274 3.018 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 -4.508 0.961 3.571 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 15