REMARK Name = BDB036711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.679 -0.672 0.601 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.884 -0.310 -0.056 0.00 0.00 +0.078 A ATOM 3 C LIG 1 3.863 0.686 -1.044 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.630 1.272 -1.326 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.439 0.951 -0.701 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.493 1.806 -1.327 0.00 0.00 +0.188 A ATOM 7 N LIG 1 1.060 2.545 -2.288 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 2.405 2.227 -2.266 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.456 -0.063 0.274 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.758 -1.766 2.503 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.803 -1.676 1.539 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 5.081 -0.954 0.353 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.867 -1.851 0.793 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 6.371 -0.586 0.191 0.00 0.00 +0.119 A ATOM 15 N LIG 1 6.789 0.714 0.064 0.00 0.00 -0.264 N ATOM 16 H LIG 1 6.220 1.550 0.089 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 8.122 0.849 -0.066 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 8.562 -0.406 0.031 0.00 0.00 +0.068 A ATOM 19 C LIG 1 7.523 -1.337 0.219 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 10.065 -0.780 -0.028 0.00 0.00 +0.040 C ATOM 21 C LIG 1 10.916 -0.225 -1.142 0.00 0.00 +0.010 C ATOM 22 C LIG 1 10.560 -1.683 -1.129 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.889 1.895 -1.153 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.247 2.608 -1.791 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.531 2.248 0.376 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.694 1.722 1.432 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.820 3.665 0.282 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.055 1.317 0.401 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.062 -0.017 -0.049 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.272 -0.728 -0.072 0.00 0.00 +0.054 A ATOM 31 C LIG 1 -5.476 -0.140 0.341 0.00 0.00 -0.009 A ATOM 32 C LIG 1 -5.429 1.182 0.823 0.00 0.00 +0.054 A ATOM 33 C LIG 1 -4.237 1.917 0.862 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -6.813 -0.896 0.338 0.00 0.00 +0.089 C ATOM 35 C LIG 1 -7.114 -1.331 1.785 0.00 0.00 +0.046 C ATOM 36 C LIG 1 -6.850 -2.158 -0.546 0.00 0.00 +0.046 C BRANCH 34 37 ATOM 37 O LIG 1 -7.889 -0.003 -0.020 0.00 0.00 -0.373 OA ATOM 38 C LIG 1 -7.954 0.380 -1.388 0.00 0.00 +0.195 C ENDBRANCH 34 37 ENDBRANCH 31 34 BRANCH 29 39 ATOM 39 O LIG 1 -1.866 -0.582 -0.398 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 -1.882 -1.804 -1.128 0.00 0.00 +0.277 C ENDBRANCH 29 39 BRANCH 33 41 ATOM 41 O LIG 1 -4.160 3.178 1.381 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -5.367 3.873 1.666 0.00 0.00 +0.277 C ENDBRANCH 33 41 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 11