REMARK Name = BDB052113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.503 0.670 0.690 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.633 0.060 1.186 0.00 0.00 -0.291 N ATOM 3 C LIG 1 1.945 0.323 0.589 0.00 0.00 +0.132 C ATOM 4 C LIG 1 2.922 0.070 1.746 0.00 0.00 +0.031 C ATOM 5 C LIG 1 2.217 -0.997 2.576 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.760 -0.573 2.491 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.458 1.399 -0.304 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.265 -0.572 -0.598 0.00 0.00 +0.099 A ATOM 9 S LIG 1 1.200 -1.805 -1.167 0.00 0.00 -0.078 S ATOM 10 C LIG 1 2.325 -2.211 -2.391 0.00 0.00 +0.075 A ATOM 11 C LIG 1 3.443 -1.411 -2.290 0.00 0.00 +0.082 A ATOM 12 N LIG 1 3.402 -0.485 -1.265 0.00 0.00 -0.242 NA BRANCH 11 13 ATOM 13 C LIG 1 4.626 -1.474 -3.151 0.00 0.00 +0.046 A ATOM 14 C LIG 1 5.817 -0.701 -3.022 0.00 0.00 +0.029 A ATOM 15 C LIG 1 6.646 -1.123 -4.058 0.00 0.00 +0.135 A ATOM 16 C LIG 1 7.923 -0.619 -4.298 0.00 0.00 +0.047 A ATOM 17 C LIG 1 8.382 0.373 -3.426 0.00 0.00 +0.004 A ATOM 18 C LIG 1 7.587 0.828 -2.373 0.00 0.00 +0.001 A ATOM 19 O LIG 1 6.036 -2.090 -4.796 0.00 0.00 -0.462 OA ATOM 20 C LIG 1 6.304 0.302 -2.158 0.00 0.00 +0.012 A ATOM 21 C LIG 1 4.815 -2.296 -4.242 0.00 0.00 +0.206 A ENDBRANCH 11 13 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 C LIG 1 -1.850 0.340 1.379 0.00 0.00 +0.162 C BRANCH 22 23 ATOM 23 C LIG 1 -2.411 -1.008 0.872 0.00 0.00 +0.018 C ATOM 24 C LIG 1 -3.539 -1.516 1.796 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -4.463 -2.542 1.135 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -3.768 -3.311 0.020 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -3.268 -2.380 -1.086 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.893 -0.980 -0.587 0.00 0.00 +0.006 C ENDBRANCH 22 23 BRANCH 22 30 ATOM 29 C LIG 1 -2.883 2.494 2.033 0.00 0.00 +0.230 C ATOM 30 N LIG 1 -2.766 1.446 1.145 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -2.989 1.689 0.182 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 -2.404 2.469 3.163 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 -3.612 3.725 1.442 0.00 0.00 +0.137 C ATOM 34 C LIG 1 -4.084 4.686 2.530 0.00 0.00 +0.034 C BRANCH 33 36 ATOM 35 C LIG 1 -5.813 2.667 1.111 0.00 0.00 +0.101 C ATOM 36 N LIG 1 -4.674 3.328 0.481 0.00 0.00 -0.309 NA ATOM 37 H LIG 1 -5.012 4.171 0.014 0.00 0.00 +0.122 HD ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 22 30 ENDBRANCH 1 22 TORSDOF 7