REMARK Name = BDB036700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.218 -3.885 2.190 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.064 -4.834 1.850 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.119 0.466 2.162 0.00 0.00 +0.142 A ATOM 4 C LIG 1 2.995 0.578 1.051 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.183 -0.523 0.204 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.486 -1.689 0.512 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.615 -1.834 1.577 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.151 -3.171 1.444 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.742 -3.795 0.418 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 2.555 -2.853 -0.181 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.431 -0.730 2.432 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 1.293 1.501 4.151 0.00 0.00 +0.277 C ATOM 13 O LIG 1 2.005 1.611 2.923 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 3.672 1.812 0.859 0.00 0.00 -0.297 N ATOM 15 H LIG 1 3.236 2.534 1.436 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 4.841 2.053 0.221 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.236 3.346 -0.021 0.00 0.00 -0.264 N ATOM 18 H LIG 1 4.734 4.196 0.204 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.419 3.455 -0.649 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.793 2.184 -0.805 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.863 1.272 -0.272 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.127 1.766 -1.479 0.00 0.00 +0.040 C ATOM 23 C LIG 1 8.079 1.038 -2.797 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.565 2.457 -2.745 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -1.231 -3.231 2.739 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.897 -2.364 3.851 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.138 -4.343 2.943 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.864 -2.295 1.352 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.257 -0.950 1.501 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.721 -0.256 0.379 0.00 0.00 +0.061 A ATOM 31 C LIG 1 -2.829 -0.901 -0.855 0.00 0.00 +0.044 A ATOM 32 C LIG 1 -2.438 -2.232 -1.003 0.00 0.00 +0.061 A ATOM 33 C LIG 1 -1.956 -2.941 0.098 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.300 -0.160 -2.045 0.00 0.00 +0.247 C ATOM 35 N LIG 1 -4.487 0.574 -1.952 0.00 0.00 -0.295 N ATOM 36 C LIG 1 -4.824 1.396 -3.119 0.00 0.00 +0.145 C ATOM 37 C LIG 1 -5.829 2.503 -2.806 0.00 0.00 +0.183 C ATOM 38 F LIG 1 -5.224 3.444 -2.024 0.00 0.00 -0.244 F ATOM 39 C LIG 1 -7.040 1.972 -2.051 0.00 0.00 +0.040 C ATOM 40 C LIG 1 -6.597 1.198 -0.811 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -5.627 0.080 -1.174 0.00 0.00 +0.108 C ATOM 42 O LIG 1 -2.603 -0.207 -3.056 0.00 0.00 -0.270 OA ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 -2.171 -0.380 2.738 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -2.688 0.932 2.926 0.00 0.00 +0.277 C ENDBRANCH 29 43 BRANCH 33 45 ATOM 45 O LIG 1 -1.588 -4.260 0.027 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -1.271 -4.782 -1.261 0.00 0.00 +0.277 C ENDBRANCH 33 45 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10