REMARK Name = BDB043230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.282 -1.570 -0.637 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.194 -2.391 -0.646 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.253 -2.435 -1.557 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.593 -1.008 -1.693 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.478 -3.040 0.483 0.00 0.00 +0.103 C BRANCH 5 6 ATOM 6 C LIG 1 1.482 -2.061 1.163 0.00 0.00 +0.156 C BRANCH 6 7 ATOM 7 O LIG 1 1.957 -2.679 2.362 0.00 0.00 -0.388 OA ATOM 8 H LIG 1 2.533 -2.038 2.835 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 2.654 -1.702 0.254 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 S LIG 1 3.567 -0.298 0.858 0.00 0.00 -0.020 S ATOM 11 O LIG 1 4.727 -0.161 -0.008 0.00 0.00 -0.174 OA ATOM 12 O LIG 1 3.724 -0.481 2.288 0.00 0.00 -0.174 OA BRANCH 10 13 ATOM 13 C LIG 1 2.500 1.079 0.541 0.00 0.00 +0.261 C BRANCH 13 14 ATOM 14 C LIG 1 3.207 2.332 0.957 0.00 0.00 +0.234 C ATOM 15 N LIG 1 4.056 2.860 0.010 0.00 0.00 -0.313 N ATOM 16 H LIG 1 4.457 2.227 -0.680 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 3.001 2.869 2.041 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 C LIG 1 4.936 3.964 0.355 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 C LIG 1 5.747 4.434 -0.865 0.00 0.00 +0.103 C BRANCH 19 20 ATOM 20 N LIG 1 6.302 3.317 -1.661 0.00 0.00 -0.297 NA ATOM 21 C LIG 1 6.886 3.804 -2.933 0.00 0.00 +0.112 C ATOM 22 C LIG 1 8.231 4.532 -2.769 0.00 0.00 +0.175 C ATOM 23 O LIG 1 9.188 3.707 -2.096 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 8.695 3.291 -0.816 0.00 0.00 +0.175 C ATOM 25 C LIG 1 7.352 2.552 -0.944 0.00 0.00 +0.112 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 1.153 -4.363 0.042 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 0.173 -5.523 -0.268 0.00 0.00 -0.009 C ATOM 28 C LIG 1 -0.652 -5.272 -1.548 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -1.116 -6.571 -2.197 0.00 0.00 +0.000 C ATOM 30 C LIG 1 0.069 -7.425 -2.646 0.00 0.00 +0.000 C ATOM 31 C LIG 1 1.306 -7.254 -1.763 0.00 0.00 +0.000 C ATOM 32 C LIG 1 0.931 -6.870 -0.337 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 5 26 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 -2.119 -1.394 0.641 0.00 0.00 +0.165 C BRANCH 33 35 ATOM 34 C LIG 1 -2.965 0.875 1.285 0.00 0.00 +0.238 C ATOM 35 N LIG 1 -2.937 -0.193 0.414 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -3.236 -0.065 -0.548 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -2.322 0.889 2.329 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 -3.882 2.003 0.853 0.00 0.00 +0.220 C BRANCH 38 39 ATOM 39 S LIG 1 -5.521 1.633 1.530 0.00 0.00 -0.015 S ATOM 40 O LIG 1 -5.630 0.198 1.752 0.00 0.00 -0.173 OA ATOM 41 O LIG 1 -5.784 2.533 2.638 0.00 0.00 -0.173 OA BRANCH 39 43 ATOM 42 C LIG 1 -8.138 1.846 0.768 0.00 0.00 +0.035 C ATOM 43 C LIG 1 -6.720 2.040 0.203 0.00 0.00 +0.080 C ATOM 44 C LIG 1 -6.559 3.497 -0.246 0.00 0.00 +0.035 C ATOM 45 C LIG 1 -6.533 1.097 -0.997 0.00 0.00 +0.035 C ENDBRANCH 39 43 ENDBRANCH 38 39 BRANCH 38 46 ATOM 46 C LIG 1 -3.386 3.360 1.357 0.00 0.00 +0.070 C BRANCH 46 47 ATOM 47 C LIG 1 -2.174 3.859 0.602 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -0.919 3.885 1.223 0.00 0.00 +0.004 A ATOM 49 C LIG 1 0.195 4.380 0.544 0.00 0.00 +0.000 A ATOM 50 C LIG 1 0.073 4.832 -0.767 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -1.169 4.804 -1.399 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -2.290 4.324 -0.716 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 38 46 ENDBRANCH 34 38 ENDBRANCH 33 35 BRANCH 33 53 ATOM 53 C LIG 1 -3.012 -2.627 0.858 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 C LIG 1 -3.413 -2.810 2.282 0.00 0.00 +0.038 A ATOM 55 N LIG 1 -4.334 -2.015 2.920 0.00 0.00 -0.348 N ATOM 56 H LIG 1 -4.837 -1.223 2.528 0.00 0.00 +0.166 HD ATOM 57 C LIG 1 -4.444 -2.466 4.205 0.00 0.00 +0.196 A ATOM 58 N LIG 1 -3.675 -3.508 4.420 0.00 0.00 -0.244 NA ATOM 59 C LIG 1 -3.025 -3.727 3.235 0.00 0.00 +0.133 A ENDBRANCH 53 54 ENDBRANCH 33 53 ENDBRANCH 1 33 TORSDOF 21