REMARK Name = BDB044284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.440 1.599 0.779 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.929 1.060 0.333 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.053 2.066 0.314 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.708 0.566 0.738 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.566 -0.609 1.084 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.145 0.243 0.342 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.744 0.145 1.787 0.00 0.00 +0.144 C BRANCH 7 8 ATOM 8 O LIG 1 2.697 -0.040 2.757 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 2.039 -0.649 2.363 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.741 -1.025 1.912 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 S LIG 1 5.833 -0.877 3.379 0.00 0.00 -0.155 S BRANCH 11 13 ATOM 12 C LIG 1 5.272 -1.211 6.034 0.00 0.00 +0.018 C ATOM 13 C LIG 1 4.797 -1.682 4.660 0.00 0.00 +0.040 C ATOM 14 C LIG 1 4.906 -3.201 4.547 0.00 0.00 +0.018 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 4.175 0.812 -0.660 0.00 0.00 +0.028 C BRANCH 15 16 ATOM 16 C LIG 1 3.788 0.660 -2.150 0.00 0.00 -0.009 C ATOM 17 C LIG 1 2.621 1.579 -2.570 0.00 0.00 +0.003 C ATOM 18 C LIG 1 2.652 1.995 -4.045 0.00 0.00 +0.000 C ATOM 19 C LIG 1 3.279 0.922 -4.922 0.00 0.00 +0.000 C ATOM 20 C LIG 1 4.724 0.636 -4.516 0.00 0.00 +0.000 C ATOM 21 C LIG 1 5.014 0.919 -3.040 0.00 0.00 +0.003 C ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 -1.713 0.877 0.721 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -1.926 0.287 1.519 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 -2.224 0.481 -0.498 0.00 0.00 +0.234 C ATOM 25 O LIG 1 -1.734 0.852 -1.565 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 -3.472 -0.426 -0.438 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 N LIG 1 -3.995 -0.513 -1.796 0.00 0.00 -0.269 N ATOM 28 H LIG 1 -3.404 -0.224 -2.569 0.00 0.00 +0.153 HD ATOM 29 C LIG 1 -5.287 -0.822 -2.071 0.00 0.00 +0.401 C ATOM 30 O LIG 1 -6.127 -1.094 -1.228 0.00 0.00 -0.226 OA BRANCH 29 31 ATOM 31 O LIG 1 -5.473 -0.776 -3.407 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 -6.759 -1.113 -3.990 0.00 0.00 +0.107 C ATOM 33 C LIG 1 -7.847 -0.131 -3.545 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -6.549 -0.968 -5.506 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -7.139 -2.567 -3.691 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 -3.144 -1.826 0.114 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 -3.196 -1.922 1.622 0.00 0.00 -0.045 A ATOM 38 C LIG 1 -2.049 -2.253 2.357 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -2.095 -2.326 3.749 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -3.291 -2.079 4.422 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.442 -1.771 3.701 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.398 -1.696 2.308 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 43 ATOM 43 C LIG 1 -0.367 2.449 2.060 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 C LIG 1 0.673 3.516 1.990 0.00 0.00 +0.038 A ATOM 45 N LIG 1 0.505 4.697 1.309 0.00 0.00 -0.348 N ATOM 46 H LIG 1 -0.324 5.005 0.818 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 1.678 5.392 1.400 0.00 0.00 +0.196 A ATOM 48 N LIG 1 2.570 4.737 2.106 0.00 0.00 -0.244 NA ATOM 49 C LIG 1 1.945 3.590 2.514 0.00 0.00 +0.133 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18