REMARK Name = BDB050882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.347 1.365 0.243 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.393 0.258 0.152 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.695 -0.668 0.411 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.957 0.472 -0.053 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.429 1.597 -0.194 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.819 -0.804 -0.133 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -3.217 -0.443 0.085 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -3.451 0.530 -0.071 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -4.218 -1.379 0.159 0.00 0.00 +0.214 C ATOM 10 O LIG 1 -4.008 -2.586 0.076 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.595 -0.772 0.336 0.00 0.00 +0.100 C BRANCH 11 12 ATOM 12 C LIG 1 -6.676 -1.852 0.400 0.00 0.00 +0.044 C BRANCH 12 13 ATOM 13 C LIG 1 -8.026 -1.267 0.729 0.00 0.00 -0.047 A ATOM 14 C LIG 1 -8.789 -0.628 -0.258 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -10.023 -0.054 0.059 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -10.505 -0.112 1.363 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -9.757 -0.755 2.351 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.523 -1.328 2.038 0.00 0.00 +0.003 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 -1.553 -1.558 -1.452 0.00 0.00 +0.086 C BRANCH 19 20 ATOM 20 C LIG 1 -2.262 -0.983 -2.630 0.00 0.00 +0.038 A ATOM 21 N LIG 1 -3.312 -1.627 -3.248 0.00 0.00 -0.348 N ATOM 22 H LIG 1 -3.745 -2.499 -2.956 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -3.746 -0.833 -4.269 0.00 0.00 +0.196 A ATOM 24 N LIG 1 -3.037 0.269 -4.352 0.00 0.00 -0.244 NA ATOM 25 C LIG 1 -2.103 0.183 -3.342 0.00 0.00 +0.133 A ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 2.671 0.911 0.891 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 2.556 0.477 2.368 0.00 0.00 -0.009 C ATOM 28 C LIG 1 3.919 -0.002 2.881 0.00 0.00 +0.003 C ATOM 29 C LIG 1 3.831 -0.567 4.299 0.00 0.00 +0.000 C ATOM 30 C LIG 1 2.729 0.065 5.144 0.00 0.00 +0.000 C ATOM 31 C LIG 1 2.448 1.494 4.733 0.00 0.00 +0.000 C ATOM 32 C LIG 1 2.006 1.603 3.268 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 33 ATOM 33 C LIG 1 1.576 2.086 -1.127 0.00 0.00 +0.165 C BRANCH 33 34 ATOM 34 O LIG 1 2.159 3.389 -0.896 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 1.625 3.839 -0.206 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 2.519 1.390 -2.146 0.00 0.00 +0.167 C BRANCH 36 37 ATOM 37 O LIG 1 2.641 2.286 -3.268 0.00 0.00 -0.388 OA ATOM 38 H LIG 1 2.717 3.182 -2.877 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 1.995 0.056 -2.631 0.00 0.00 +0.218 C BRANCH 39 40 ATOM 40 S LIG 1 3.169 -0.940 -3.531 0.00 0.00 +0.032 S ATOM 41 O LIG 1 3.575 -0.308 -4.762 0.00 0.00 -0.158 OA ATOM 42 O LIG 1 2.653 -2.295 -3.519 0.00 0.00 -0.158 OA BRANCH 40 43 ATOM 43 N LIG 1 4.496 -1.009 -2.493 0.00 0.00 -0.194 NA ATOM 44 H LIG 1 4.704 -1.996 -2.314 0.00 0.00 +0.148 HD BRANCH 43 45 ATOM 45 C LIG 1 5.679 -0.216 -2.895 0.00 0.00 +0.105 C BRANCH 45 46 ATOM 46 C LIG 1 6.735 -0.243 -1.787 0.00 0.00 +0.017 C BRANCH 46 48 ATOM 47 C LIG 1 7.380 0.557 0.532 0.00 0.00 +0.004 C ATOM 48 C LIG 1 6.277 0.484 -0.520 0.00 0.00 -0.002 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 20