REMARK Name = BDB046227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.593 0.979 -0.105 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -0.545 0.042 -0.199 0.00 0.00 +0.124 A ATOM 3 C LIG 1 -0.569 -0.923 -1.212 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -1.632 -0.973 -2.119 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -2.683 -0.069 -2.009 0.00 0.00 +0.129 A ATOM 6 C LIG 1 -2.657 0.917 -1.023 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.618 2.048 0.966 0.00 0.00 +0.038 C BRANCH 7 9 ATOM 8 C LIG 1 -2.054 0.558 2.992 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -2.547 1.717 2.138 0.00 0.00 +0.001 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 O LIG 1 0.442 0.154 0.743 0.00 0.00 -0.492 OA BRANCH 10 11 ATOM 11 C LIG 1 1.518 -0.782 0.701 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 C LIG 1 2.467 -0.477 1.859 0.00 0.00 +0.082 C BRANCH 12 13 ATOM 13 C LIG 1 3.146 0.885 1.713 0.00 0.00 +0.232 C BRANCH 13 14 ATOM 14 O LIG 1 3.936 0.951 0.526 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 5.229 0.513 0.561 0.00 0.00 +0.121 A ATOM 16 C LIG 1 5.879 -0.070 1.645 0.00 0.00 +0.046 A ATOM 17 C LIG 1 7.216 -0.478 1.531 0.00 0.00 +0.013 A ATOM 18 C LIG 1 7.929 -0.311 0.334 0.00 0.00 -0.006 A ATOM 19 C LIG 1 7.261 0.274 -0.750 0.00 0.00 +0.013 A ATOM 20 C LIG 1 5.927 0.680 -0.635 0.00 0.00 +0.046 A BRANCH 18 21 ATOM 21 C LIG 1 9.326 -0.740 0.204 0.00 0.00 +0.084 A ATOM 22 C LIG 1 10.350 -0.108 -0.394 0.00 0.00 +0.208 A ATOM 23 N LIG 1 11.533 -0.779 -0.346 0.00 0.00 -0.287 N ATOM 24 H LIG 1 12.402 -0.467 -0.747 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 11.499 -1.995 0.293 0.00 0.00 +0.291 A ATOM 26 O LIG 1 12.436 -2.760 0.446 0.00 0.00 -0.260 OA ATOM 27 S LIG 1 9.853 -2.271 0.866 0.00 0.00 -0.023 S BRANCH 22 28 ATOM 28 O LIG 1 10.311 1.102 -1.012 0.00 0.00 -0.493 OA ATOM 29 H LIG 1 11.219 1.336 -1.260 0.00 0.00 +0.294 HD ENDBRANCH 22 28 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 5 30 ATOM 30 O LIG 1 -3.689 -0.157 -2.944 0.00 0.00 -0.456 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.985 -0.119 -2.484 0.00 0.00 +0.129 A ATOM 32 C LIG 1 -5.426 -0.866 -1.390 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -6.766 -0.800 -0.993 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -7.681 -0.029 -1.713 0.00 0.00 +0.048 A ATOM 35 C LIG 1 -7.225 0.725 -2.801 0.00 0.00 +0.028 A ATOM 36 C LIG 1 -5.887 0.664 -3.199 0.00 0.00 +0.048 A BRANCH 34 37 ATOM 37 N LIG 1 -9.036 0.168 -1.305 0.00 0.00 -0.221 N ATOM 38 H LIG 1 -9.624 0.718 -1.933 0.00 0.00 +0.173 HD BRANCH 37 39 ATOM 39 S LIG 1 -9.949 -1.036 -0.572 0.00 0.00 +0.040 S ATOM 40 O LIG 1 -9.363 -2.337 -0.801 0.00 0.00 -0.155 OA ATOM 41 O LIG 1 -11.320 -0.754 -0.947 0.00 0.00 -0.155 OA ATOM 42 C LIG 1 -9.778 -0.609 1.147 0.00 0.00 +0.218 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 14