REMARK Name = BDB061586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.522 -0.304 0.915 0.00 0.00 +0.190 A ATOM 2 N LIG 1 1.321 1.017 0.975 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 0.044 1.466 0.928 0.00 0.00 +0.094 A ATOM 4 C LIG 1 -1.039 0.605 0.854 0.00 0.00 +0.110 A ATOM 5 C LIG 1 -0.725 -0.741 0.801 0.00 0.00 +0.127 A ATOM 6 N LIG 1 0.542 -1.208 0.848 0.00 0.00 -0.214 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.069 2.935 0.991 0.00 0.00 +0.009 A ATOM 8 C LIG 1 0.516 3.646 2.063 0.00 0.00 +0.059 A ATOM 9 C LIG 1 0.419 5.040 2.158 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -0.266 5.738 1.155 0.00 0.00 +0.204 A ATOM 11 C LIG 1 -0.861 5.048 0.095 0.00 0.00 +0.166 A ATOM 12 C LIG 1 -0.739 3.662 -0.005 0.00 0.00 +0.059 A BRANCH 9 13 ATOM 13 O LIG 1 0.949 5.797 3.170 0.00 0.00 -0.491 OA ATOM 14 C LIG 1 1.703 5.123 4.169 0.00 0.00 +0.277 C ENDBRANCH 9 13 BRANCH 10 15 ATOM 15 O LIG 1 -0.414 7.102 1.240 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 0.657 7.744 0.552 0.00 0.00 +0.277 C ENDBRANCH 10 15 BRANCH 11 17 ATOM 17 O LIG 1 -1.514 5.730 -0.899 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -2.921 5.731 -0.644 0.00 0.00 +0.277 C ENDBRANCH 11 17 ENDBRANCH 3 7 BRANCH 4 19 ATOM 19 C LIG 1 -2.388 1.070 0.879 0.00 0.00 +0.104 C ATOM 20 N LIG 1 -3.486 1.443 0.918 0.00 0.00 -0.191 NA ENDBRANCH 4 19 BRANCH 1 21 ATOM 21 S LIG 1 3.202 -0.860 0.957 0.00 0.00 -0.081 S BRANCH 21 22 ATOM 22 C LIG 1 2.993 -2.494 0.194 0.00 0.00 +0.112 C BRANCH 22 26 ATOM 23 C LIG 1 6.787 -4.441 -0.540 0.00 0.00 +0.120 A ATOM 24 C LIG 1 6.168 -3.704 -1.548 0.00 0.00 +0.046 A ATOM 25 C LIG 1 4.944 -3.070 -1.307 0.00 0.00 +0.008 A ATOM 26 C LIG 1 4.319 -3.169 -0.057 0.00 0.00 -0.037 A ATOM 27 C LIG 1 4.951 -3.903 0.954 0.00 0.00 +0.008 A ATOM 28 C LIG 1 6.173 -4.533 0.711 0.00 0.00 +0.046 A BRANCH 23 30 ATOM 29 C LIG 1 8.650 -5.031 -1.894 0.00 0.00 +0.277 C ATOM 30 O LIG 1 7.975 -5.112 -0.644 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 1 21 BRANCH 5 31 ATOM 31 S LIG 1 -1.965 -2.026 0.683 0.00 0.00 -0.027 S BRANCH 31 32 ATOM 32 C LIG 1 -2.186 -1.995 -1.030 0.00 0.00 +0.215 A ATOM 33 N LIG 1 -3.027 -2.825 -1.716 0.00 0.00 -0.219 N ATOM 34 N LIG 1 -2.895 -2.587 -3.037 0.00 0.00 -0.043 NA ATOM 35 N LIG 1 -2.032 -1.585 -3.130 0.00 0.00 -0.022 NA ATOM 36 N LIG 1 -1.580 -1.207 -1.891 0.00 0.00 -0.101 NA BRANCH 33 37 ATOM 37 C LIG 1 -3.878 -3.897 -1.259 0.00 0.00 +0.163 C BRANCH 37 38 ATOM 38 C LIG 1 -5.094 -3.444 -0.436 0.00 0.00 +0.107 C BRANCH 38 39 ATOM 39 N LIG 1 -5.889 -2.364 -1.041 0.00 0.00 -0.307 NA ATOM 40 C LIG 1 -6.848 -1.823 -0.074 0.00 0.00 +0.104 C ATOM 41 C LIG 1 -6.594 -2.800 -2.249 0.00 0.00 +0.104 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 14