REMARK Name = BDB031847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.513 2.538 0.167 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -1.650 2.470 1.277 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.441 1.777 1.147 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.039 1.161 -0.030 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.232 0.574 0.268 0.00 0.00 +0.152 A ATOM 6 N LIG 1 1.594 0.833 1.530 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 -0.887 1.239 -1.150 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.569 1.535 2.033 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.621 1.827 3.002 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -2.103 1.931 -1.033 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -5.168 -1.302 -0.083 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.725 -0.037 0.332 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -5.360 1.099 -0.146 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -5.161 2.571 0.087 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -3.829 3.277 0.241 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -6.258 3.221 -0.726 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -6.955 2.204 -1.354 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -7.746 2.377 -1.955 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -6.466 4.420 -0.798 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -4.755 3.107 1.429 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.444 0.948 -1.021 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -6.909 -0.277 -1.449 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -6.254 -1.416 -0.970 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -4.837 -3.657 0.047 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -4.462 -2.347 0.451 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 1.931 -0.117 -0.663 0.00 0.00 -0.295 N ATOM 27 H LIG 1 1.579 -0.138 -1.617 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 3.151 -0.836 -0.599 0.00 0.00 +0.077 A ATOM 29 C LIG 1 3.740 -1.268 -1.814 0.00 0.00 +0.141 A ATOM 30 C LIG 1 4.964 -1.947 -1.806 0.00 0.00 +0.049 A ATOM 31 C LIG 1 5.620 -2.192 -0.599 0.00 0.00 +0.032 A ATOM 32 C LIG 1 5.046 -1.759 0.598 0.00 0.00 +0.107 A ATOM 33 C LIG 1 3.810 -1.109 0.603 0.00 0.00 +0.055 A BRANCH 32 34 ATOM 34 S LIG 1 5.869 -2.078 2.144 0.00 0.00 +0.060 S ATOM 35 O LIG 1 6.933 -3.026 1.877 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 4.853 -2.366 3.134 0.00 0.00 -0.153 OA BRANCH 34 37 ATOM 37 N LIG 1 6.590 -0.581 2.520 0.00 0.00 -0.183 NA ATOM 38 C LIG 1 5.688 0.517 2.912 0.00 0.00 +0.131 C ATOM 39 C LIG 1 7.689 -0.140 1.643 0.00 0.00 +0.131 C ENDBRANCH 34 37 ENDBRANCH 32 34 BRANCH 29 40 ATOM 40 O LIG 1 3.015 -0.967 -2.946 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 3.558 -1.386 -4.192 0.00 0.00 +0.277 C ENDBRANCH 29 40 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7