REMARK Name = BDB000351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.312 0.750 -0.773 0.00 0.00 -0.003 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.218 -0.302 -1.919 0.00 0.00 -0.014 C ATOM 3 C LIG 1 0.003 0.345 -3.291 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -0.801 -1.424 -1.704 0.00 0.00 +0.007 C ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.837 1.802 -0.693 0.00 0.00 +0.039 C BRANCH 5 6 ATOM 6 C LIG 1 -2.214 1.345 -0.277 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -3.240 1.196 -1.217 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -4.525 0.762 -0.841 0.00 0.00 +0.127 A ATOM 9 C LIG 1 -4.816 0.451 0.508 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -3.781 0.653 1.442 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -2.514 1.102 1.062 0.00 0.00 +0.004 A BRANCH 9 12 ATOM 12 C LIG 1 -6.197 -0.080 0.968 0.00 0.00 -0.009 C ATOM 13 C LIG 1 -7.314 0.932 0.632 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -6.496 -1.438 0.295 0.00 0.00 +0.015 C ATOM 15 C LIG 1 -6.289 -0.333 2.498 0.00 0.00 +0.015 C ENDBRANCH 9 12 BRANCH 8 16 ATOM 16 O LIG 1 -5.527 0.577 -1.757 0.00 0.00 -0.470 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.455 1.347 -2.962 0.00 0.00 +0.393 C BRANCH 17 18 ATOM 18 S LIG 1 -6.974 1.323 -3.926 0.00 0.00 +0.001 S ATOM 19 O LIG 1 -8.002 2.058 -3.209 0.00 0.00 -0.171 OA ATOM 20 O LIG 1 -6.639 1.679 -5.294 0.00 0.00 -0.171 OA ATOM 21 C LIG 1 -7.432 -0.393 -3.919 0.00 0.00 +0.198 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 8 16 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 0.611 0.136 0.621 0.00 0.00 +0.025 C BRANCH 22 23 ATOM 23 C LIG 1 1.840 -0.799 0.740 0.00 0.00 +0.080 C BRANCH 23 24 ATOM 24 N LIG 1 1.810 -1.291 2.135 0.00 0.00 -0.325 NA ATOM 25 H LIG 1 0.958 -1.833 2.293 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 2.576 -1.948 2.328 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 3.184 -0.066 0.459 0.00 0.00 +0.132 C BRANCH 27 28 ATOM 28 O LIG 1 3.645 0.571 1.654 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 3.115 0.164 2.375 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 4.314 -0.932 -0.134 0.00 0.00 +0.045 C BRANCH 30 31 ATOM 31 C LIG 1 4.689 -2.223 0.604 0.00 0.00 +0.074 C ATOM 32 C LIG 1 5.730 -3.046 -0.156 0.00 0.00 +0.017 C BRANCH 31 35 ATOM 33 N LIG 1 6.114 -1.300 2.492 0.00 0.00 -0.315 N ATOM 34 H LIG 1 6.193 -1.303 3.503 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 5.064 -2.042 2.069 0.00 0.00 +0.216 C ATOM 36 O LIG 1 4.361 -2.586 2.931 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 7.188 -0.657 1.758 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 C LIG 1 7.257 0.834 2.083 0.00 0.00 +0.018 C BRANCH 38 40 ATOM 39 C LIG 1 8.449 3.006 1.605 0.00 0.00 +0.004 C ATOM 40 C LIG 1 8.411 1.508 1.341 0.00 0.00 -0.002 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 18