REMARK Name = BDB061670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.650 0.888 -0.522 0.00 0.00 +0.197 C ATOM 2 C LIG 1 1.057 2.287 -0.762 0.00 0.00 +0.237 C ATOM 3 O LIG 1 1.760 3.211 -1.183 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.277 2.505 -0.562 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.516 3.491 -0.660 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -1.160 1.755 0.353 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -2.508 1.472 -0.323 0.00 0.00 +0.101 C ATOM 8 S LIG 1 -3.363 0.018 0.385 0.00 0.00 -0.154 S ATOM 9 C LIG 1 -2.639 -1.348 -0.599 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -2.927 -1.288 -2.087 0.00 0.00 -0.016 A ATOM 11 C LIG 1 -1.882 -1.177 -3.038 0.00 0.00 +0.064 A ATOM 12 C LIG 1 -2.160 -1.118 -4.416 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.467 -1.165 -4.878 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.504 -1.312 -3.966 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -0.433 -1.202 -2.721 0.00 0.00 +0.340 C ATOM 16 O LIG 1 0.350 -1.936 -3.302 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 -0.108 -0.242 -1.823 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 -4.262 -1.397 -2.578 0.00 0.00 -0.013 A ATOM 19 C LIG 1 1.313 -0.045 -1.690 0.00 0.00 +0.264 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 -5.430 -1.653 -1.716 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -6.355 -0.636 -1.432 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -7.475 -0.889 -0.636 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -7.692 -2.167 -0.124 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.791 -3.192 -0.407 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -5.670 -2.938 -1.200 0.00 0.00 +0.008 A ENDBRANCH 18 20 BRANCH 6 26 ATOM 26 C LIG 1 -1.372 2.686 1.571 0.00 0.00 +0.236 C ATOM 27 N LIG 1 -1.461 2.146 2.850 0.00 0.00 -0.306 N ATOM 28 C LIG 1 -0.983 0.820 3.217 0.00 0.00 +0.131 C ATOM 29 C LIG 1 -1.590 3.083 3.956 0.00 0.00 +0.131 C ATOM 30 O LIG 1 -1.495 3.902 1.371 0.00 0.00 -0.274 OA ENDBRANCH 6 26 BRANCH 1 32 ATOM 31 C LIG 1 3.842 0.142 0.347 0.00 0.00 +0.234 C ATOM 32 N LIG 1 3.095 1.054 -0.366 0.00 0.00 -0.300 N ATOM 33 H LIG 1 3.464 1.986 -0.545 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 3.365 -0.922 0.741 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 35 C LIG 1 6.292 -0.665 4.002 0.00 0.00 +0.109 C ATOM 36 C LIG 1 5.612 0.135 2.922 0.00 0.00 +0.213 C ATOM 37 N LIG 1 5.952 -0.167 1.625 0.00 0.00 -0.290 N ATOM 38 C LIG 1 5.323 0.533 0.509 0.00 0.00 +0.162 C ATOM 39 C LIG 1 6.107 0.081 -0.729 0.00 0.00 +0.033 C ATOM 40 C LIG 1 7.418 -0.457 -0.166 0.00 0.00 +0.021 C ATOM 41 C LIG 1 7.010 -1.050 1.173 0.00 0.00 +0.108 C ATOM 42 O LIG 1 4.804 1.022 3.199 0.00 0.00 -0.276 OA ENDBRANCH 31 38 ENDBRANCH 1 32 TORSDOF 4