REMARK Name = BDB046432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.399 1.621 1.724 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.448 0.558 1.716 0.00 0.00 -0.492 OA BRANCH 2 4 ATOM 3 C LIG 1 -1.689 -0.325 1.297 0.00 0.00 -0.005 A ATOM 4 C LIG 1 -0.809 0.772 1.221 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -1.253 1.966 0.649 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.560 2.079 0.164 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -3.448 1.002 0.244 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -3.004 -0.199 0.804 0.00 0.00 +0.018 A BRANCH 7 9 ATOM 9 C LIG 1 -4.833 1.186 -0.292 0.00 0.00 +0.166 C ATOM 10 O LIG 1 -5.054 2.141 -1.035 0.00 0.00 -0.292 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.926 0.181 0.080 0.00 0.00 +0.060 C ATOM 12 C LIG 1 -7.292 0.884 0.213 0.00 0.00 +0.011 C ATOM 13 C LIG 1 -8.442 -0.102 0.046 0.00 0.00 +0.001 C ATOM 14 C LIG 1 -8.438 -0.748 -1.339 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -7.050 -0.814 -1.977 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -5.948 -0.977 -0.935 0.00 0.00 +0.011 C ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 3 17 ATOM 17 C LIG 1 -1.257 -1.657 1.875 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 0.392 -2.365 0.058 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -0.889 -2.696 0.810 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 3 17 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 2.159 1.674 0.405 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 3.246 2.742 0.436 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 3.914 2.819 -0.822 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 5.030 2.055 -1.022 0.00 0.00 +0.121 A ATOM 24 C LIG 1 5.493 1.032 -0.191 0.00 0.00 +0.054 A ATOM 25 C LIG 1 6.658 0.308 -0.509 0.00 0.00 -0.003 A ATOM 26 C LIG 1 7.346 0.634 -1.688 0.00 0.00 +0.009 A ATOM 27 C LIG 1 6.884 1.648 -2.526 0.00 0.00 +0.004 A ATOM 28 C LIG 1 5.729 2.352 -2.193 0.00 0.00 +0.045 A BRANCH 25 29 ATOM 29 C LIG 1 7.160 -0.756 0.370 0.00 0.00 +0.084 A ATOM 30 C LIG 1 7.667 -1.957 0.040 0.00 0.00 +0.208 A ATOM 31 N LIG 1 8.056 -2.716 1.100 0.00 0.00 -0.287 N ATOM 32 H LIG 1 8.466 -3.634 1.045 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 7.885 -2.141 2.336 0.00 0.00 +0.291 A ATOM 34 O LIG 1 8.170 -2.636 3.412 0.00 0.00 -0.260 OA ATOM 35 S LIG 1 7.171 -0.543 2.107 0.00 0.00 -0.023 S BRANCH 30 36 ATOM 36 O LIG 1 7.810 -2.464 -1.213 0.00 0.00 -0.493 OA ATOM 37 H LIG 1 8.105 -3.384 -1.127 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12