REMARK Name = BDB033290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.471 0.858 -1.348 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.366 0.100 -1.964 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -1.012 0.426 -1.376 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.858 0.952 0.052 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -0.500 -0.117 1.121 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.922 -0.282 1.313 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -2.178 1.060 0.845 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.010 2.227 0.081 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.054 2.222 -1.024 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.511 -0.792 2.493 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.891 -0.960 2.568 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.396 -1.398 3.774 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -3.629 -1.715 4.833 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -2.310 -1.566 4.646 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -1.712 -1.126 3.529 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.761 -0.691 1.548 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.738 -1.520 0.441 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.263 -1.009 -0.760 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.240 -1.772 -1.933 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -4.757 -3.071 -1.884 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -4.747 -3.813 -2.999 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.284 -3.616 -0.695 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.272 -2.843 0.470 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.707 0.391 -0.857 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.830 0.838 -0.139 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -5.008 1.129 -1.552 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -8.074 0.055 0.012 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -8.702 -0.475 -1.277 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -9.575 -1.554 -0.895 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -9.386 -1.818 0.503 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -8.066 -1.180 0.887 0.00 0.00 +0.053 C ENDBRANCH 25 27 BRANCH 25 32 ATOM 32 C LIG 1 -6.933 2.310 -0.004 0.00 0.00 +0.071 C ATOM 33 C LIG 1 -7.395 2.739 1.392 0.00 0.00 +0.028 C ATOM 34 C LIG 1 -7.796 2.937 -1.101 0.00 0.00 +0.028 C ENDBRANCH 25 32 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 35 ATOM 35 C LIG 1 2.675 0.804 -2.200 0.00 0.00 +0.116 C BRANCH 35 39 ATOM 36 C LIG 1 6.559 -0.192 -0.940 0.00 0.00 +0.103 C ATOM 37 C LIG 1 5.151 -0.769 -0.700 0.00 0.00 +0.180 C ATOM 38 O LIG 1 4.257 0.298 -0.378 0.00 0.00 -0.374 OA ATOM 39 C LIG 1 3.994 1.188 -1.479 0.00 0.00 +0.132 C ATOM 40 C LIG 1 5.162 1.243 -2.481 0.00 0.00 +0.034 C ATOM 41 C LIG 1 6.497 1.109 -1.760 0.00 0.00 +0.025 C BRANCH 36 42 ATOM 42 N LIG 1 7.188 0.147 0.367 0.00 0.00 -0.174 NA ATOM 43 H LIG 1 6.504 0.564 1.007 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 7.996 -1.072 1.189 0.00 0.00 +0.097 S ATOM 45 O LIG 1 7.682 -2.340 0.578 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 7.766 -0.816 2.590 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 9.583 -0.651 0.825 0.00 0.00 -0.167 NA BRANCH 47 49 ATOM 48 C LIG 1 11.472 0.551 1.850 0.00 0.00 +0.022 C ATOM 49 C LIG 1 10.053 0.665 1.316 0.00 0.00 +0.107 C ENDBRANCH 47 49 BRANCH 47 50 ATOM 50 C LIG 1 10.136 -1.071 -0.480 0.00 0.00 +0.107 C ATOM 51 C LIG 1 10.968 -2.328 -0.292 0.00 0.00 +0.022 C ENDBRANCH 47 50 ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 36 42 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 13