REMARK Name = BDB036706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.548 1.928 -1.153 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.103 0.822 -0.451 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.410 -0.398 -0.411 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.189 -0.450 -1.077 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.624 0.604 -1.767 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.600 0.073 -2.256 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.757 -1.202 -1.889 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.364 -1.527 -1.147 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.310 1.831 -1.812 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.902 4.164 -1.929 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.309 3.077 -1.106 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.378 0.995 0.153 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.550 1.985 0.339 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.271 0.077 0.584 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.409 -1.175 0.042 0.00 0.00 -0.264 N ATOM 16 H LIG 1 4.897 -1.570 -0.737 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.370 -1.918 0.620 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.902 -1.081 1.511 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.270 0.177 1.524 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 8.081 -1.472 2.438 0.00 0.00 +0.040 C ATOM 21 C LIG 1 9.385 -0.724 2.332 0.00 0.00 +0.010 C ATOM 22 C LIG 1 9.294 -2.139 1.842 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.522 0.796 -3.000 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.433 1.804 -3.067 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -3.076 0.264 -3.337 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.781 1.427 -3.844 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.948 -0.924 -4.153 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.775 -0.108 -1.755 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.430 -1.315 -1.509 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.957 -1.583 -0.237 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -4.809 -0.672 0.818 0.00 0.00 -0.035 A ATOM 32 C LIG 1 -4.156 0.540 0.558 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.672 0.834 -0.723 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -5.359 -1.010 2.181 0.00 0.00 +0.047 C ATOM 35 C LIG 1 -6.391 -0.030 2.733 0.00 0.00 +0.168 C ATOM 36 O LIG 1 -6.316 -0.099 4.167 0.00 0.00 -0.379 OA ATOM 37 C LIG 1 -5.206 -0.932 4.526 0.00 0.00 +0.160 C ATOM 38 C LIG 1 -4.330 -1.037 3.297 0.00 0.00 +0.038 C ENDBRANCH 31 34 BRANCH 29 39 ATOM 39 O LIG 1 -4.689 -2.211 -2.509 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 -3.883 -3.384 -2.379 0.00 0.00 +0.277 C ENDBRANCH 29 39 BRANCH 33 41 ATOM 41 O LIG 1 -3.046 2.039 -0.929 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -3.990 3.115 -0.896 0.00 0.00 +0.277 C ENDBRANCH 33 41 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10