REMARK Name = BDB036558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.622 -1.792 1.658 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.056 -2.510 0.568 0.00 0.00 +0.078 A ATOM 3 C LIG 1 0.708 -2.306 0.228 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.001 -1.380 0.990 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.528 -0.653 2.038 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.551 0.166 2.465 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.656 -0.075 1.754 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -1.306 -1.038 0.823 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.875 -0.852 2.389 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 4.452 -1.717 3.189 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.955 -2.058 1.898 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 2.889 -3.450 -0.101 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.870 -3.197 0.039 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 2.579 -4.371 -1.041 0.00 0.00 +0.119 A ATOM 15 N LIG 1 1.403 -5.076 -1.071 0.00 0.00 -0.264 N ATOM 16 H LIG 1 0.637 -5.029 -0.413 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 1.306 -5.934 -2.107 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 2.496 -5.825 -2.697 0.00 0.00 +0.068 A ATOM 19 C LIG 1 3.337 -4.886 -2.067 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 2.899 -6.639 -3.956 0.00 0.00 +0.040 C ATOM 21 C LIG 1 3.876 -7.777 -3.802 0.00 0.00 +0.010 C ATOM 22 C LIG 1 2.432 -8.066 -4.101 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.451 1.115 3.472 0.00 0.00 -0.196 N ATOM 24 H LIG 1 0.465 1.416 3.791 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.644 2.238 3.824 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.000 3.236 4.658 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.771 1.485 4.333 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.023 3.029 2.276 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -0.970 3.473 1.452 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -1.276 4.051 0.209 0.00 0.00 +0.058 A ATOM 31 C LIG 1 -2.606 4.220 -0.221 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.631 3.791 0.635 0.00 0.00 +0.058 A ATOM 33 C LIG 1 -3.353 3.196 1.873 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -2.926 4.815 -1.531 0.00 0.00 +0.071 A ATOM 35 N LIG 1 -3.883 4.172 -2.245 0.00 0.00 -0.255 NA ATOM 36 C LIG 1 -4.192 4.660 -3.466 0.00 0.00 +0.111 A ATOM 37 C LIG 1 -3.603 5.783 -4.018 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -2.636 6.445 -3.274 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -2.288 5.957 -2.016 0.00 0.00 +0.028 A ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 0.315 3.299 1.903 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 1.370 3.927 1.178 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 -4.365 2.879 2.735 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -5.460 2.186 2.141 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10