REMARK Name = BDB046233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.985 2.185 -0.530 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.108 1.298 0.066 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 1.071 1.024 -0.951 0.00 0.00 -0.492 OA BRANCH 3 5 ATOM 4 C LIG 1 3.017 -0.078 -1.681 0.00 0.00 -0.002 A ATOM 5 C LIG 1 2.127 0.213 -0.628 0.00 0.00 +0.124 A ATOM 6 C LIG 1 2.362 -0.321 0.643 0.00 0.00 +0.049 A ATOM 7 C LIG 1 3.478 -1.128 0.878 0.00 0.00 +0.050 A ATOM 8 C LIG 1 4.377 -1.391 -0.154 0.00 0.00 +0.129 A ATOM 9 C LIG 1 4.140 -0.885 -1.431 0.00 0.00 +0.053 A BRANCH 4 10 ATOM 10 C LIG 1 2.806 0.477 -3.072 0.00 0.00 +0.038 C BRANCH 10 12 ATOM 11 C LIG 1 3.149 2.441 -4.612 0.00 0.00 +0.004 C ATOM 12 C LIG 1 3.364 1.894 -3.210 0.00 0.00 +0.001 C ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 8 13 ATOM 13 O LIG 1 5.477 -2.201 0.006 0.00 0.00 -0.456 OA BRANCH 13 14 ATOM 14 C LIG 1 6.284 -1.961 1.095 0.00 0.00 +0.128 A ATOM 15 C LIG 1 6.707 -3.072 1.826 0.00 0.00 +0.046 A ATOM 16 C LIG 1 7.553 -2.901 2.922 0.00 0.00 +0.004 A ATOM 17 C LIG 1 7.986 -1.623 3.277 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.580 -0.515 2.532 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.734 -0.682 1.435 0.00 0.00 +0.046 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -1.776 1.478 -1.631 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 -2.400 0.287 -1.154 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 -3.589 0.362 -0.483 0.00 0.00 +0.123 A ATOM 23 C LIG 1 -4.071 -0.855 0.026 0.00 0.00 -0.008 A ATOM 24 C LIG 1 -3.300 -2.131 -0.176 0.00 0.00 +0.047 C ATOM 25 C LIG 1 -5.286 -0.882 0.735 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -6.036 0.284 0.946 0.00 0.00 -0.006 A ATOM 27 C LIG 1 -5.539 1.486 0.428 0.00 0.00 +0.013 A ATOM 28 C LIG 1 -4.330 1.526 -0.280 0.00 0.00 +0.046 A BRANCH 26 29 ATOM 29 C LIG 1 -7.296 0.234 1.696 0.00 0.00 +0.084 A ATOM 30 C LIG 1 -8.289 -0.669 1.618 0.00 0.00 +0.208 A ATOM 31 N LIG 1 -9.330 -0.435 2.463 0.00 0.00 -0.287 N ATOM 32 H LIG 1 -10.155 -1.006 2.549 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 -9.206 0.674 3.264 0.00 0.00 +0.291 A ATOM 34 O LIG 1 -10.013 1.065 4.090 0.00 0.00 -0.260 OA ATOM 35 S LIG 1 -7.665 1.451 2.896 0.00 0.00 -0.023 S BRANCH 30 36 ATOM 36 O LIG 1 -8.345 -1.749 0.796 0.00 0.00 -0.493 OA ATOM 37 H LIG 1 -9.218 -2.156 0.902 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12