REMARK Name = BDB000507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.582 -0.105 -0.514 0.00 0.00 -0.488 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.795 -0.300 0.275 0.00 0.00 +0.162 A ATOM 3 C LIG 1 1.710 0.531 -0.063 0.00 0.00 +0.162 A ATOM 4 C LIG 1 1.832 1.913 0.098 0.00 0.00 +0.050 A ATOM 5 C LIG 1 3.022 2.471 0.582 0.00 0.00 +0.014 A ATOM 6 C LIG 1 4.113 1.661 0.924 0.00 0.00 +0.011 A ATOM 7 C LIG 1 3.980 0.271 0.758 0.00 0.00 +0.060 A BRANCH 6 8 ATOM 8 C LIG 1 5.392 2.194 1.437 0.00 0.00 +0.112 A ATOM 9 S LIG 1 5.520 3.781 2.104 0.00 0.00 -0.072 S ATOM 10 C LIG 1 7.178 3.515 2.420 0.00 0.00 +0.114 A ATOM 11 C LIG 1 7.537 2.253 2.005 0.00 0.00 +0.223 A ATOM 12 N LIG 1 6.517 1.504 1.458 0.00 0.00 -0.205 NA BRANCH 11 13 ATOM 13 O LIG 1 8.818 1.843 2.166 0.00 0.00 -0.473 OA BRANCH 13 14 ATOM 14 C LIG 1 9.075 0.537 1.635 0.00 0.00 +0.169 C ATOM 15 C LIG 1 8.746 -0.527 2.679 0.00 0.00 +0.051 C ATOM 16 C LIG 1 10.560 0.490 1.285 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 6 8 BRANCH 2 18 ATOM 17 C LIG 1 3.692 -2.515 0.367 0.00 0.00 +0.277 C ATOM 18 O LIG 1 2.599 -1.648 0.100 0.00 0.00 -0.491 OA ENDBRANCH 2 18 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -0.464 0.660 -1.114 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 C LIG 1 -1.505 1.041 -0.063 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 -2.599 1.935 -0.638 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 -3.246 1.330 -1.755 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 -4.346 0.546 -1.533 0.00 0.00 +0.121 A ATOM 24 C LIG 1 -4.823 0.129 -0.290 0.00 0.00 +0.049 A ATOM 25 C LIG 1 -5.960 -0.670 -0.249 0.00 0.00 -0.040 A ATOM 26 C LIG 1 -6.614 -1.249 0.967 0.00 0.00 +0.036 C ATOM 27 C LIG 1 -7.995 -1.613 0.406 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -7.782 -1.976 -1.082 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -6.621 -1.073 -1.417 0.00 0.00 -0.040 A ATOM 30 C LIG 1 -6.143 -0.680 -2.655 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -5.005 0.135 -2.704 0.00 0.00 +0.046 A BRANCH 28 32 ATOM 32 C LIG 1 -9.058 -1.764 -1.890 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 -9.005 -2.456 -3.222 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -9.020 -1.918 -4.316 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -8.965 -3.797 -3.118 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -8.944 -4.107 -4.048 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 13