REMARK Name = BDB038827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.723 0.028 -1.577 0.00 0.00 -0.038 A ATOM 2 C LIG 1 -3.849 -1.022 -0.659 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -2.740 -1.494 0.069 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.482 -0.879 -0.122 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -1.357 0.167 -1.040 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.467 0.615 -1.762 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.936 -2.573 1.053 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -2.935 -3.954 0.712 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -3.172 -4.843 1.790 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -3.205 -6.163 1.543 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -3.383 -4.438 3.107 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -3.368 -3.091 3.415 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.148 -2.170 2.396 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -2.712 -4.600 -0.736 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -1.817 -3.989 -1.845 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -2.792 -4.608 -2.870 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -3.871 -4.552 -1.769 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 18 ATOM 18 C LIG 1 -4.924 0.544 -2.330 0.00 0.00 +0.132 C BRANCH 18 21 ATOM 19 N LIG 1 -5.945 1.885 -0.537 0.00 0.00 -0.189 N ATOM 20 H LIG 1 -5.970 1.035 0.019 0.00 0.00 +0.176 HD ATOM 21 C LIG 1 -5.378 1.898 -1.821 0.00 0.00 +0.236 C ATOM 22 O LIG 1 -5.216 2.927 -2.463 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 S LIG 1 -6.646 3.182 0.211 0.00 0.00 +0.047 S ATOM 24 O LIG 1 -7.045 2.678 1.510 0.00 0.00 -0.155 OA ATOM 25 O LIG 1 -7.627 3.747 -0.688 0.00 0.00 -0.155 OA BRANCH 23 27 ATOM 26 C LIG 1 -5.784 5.580 1.194 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -5.282 4.348 0.446 0.00 0.00 +0.145 C ATOM 28 C LIG 1 -4.115 3.705 1.188 0.00 0.00 +0.033 C ENDBRANCH 23 27 ENDBRANCH 19 23 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 4 29 ATOM 29 O LIG 1 -0.453 -1.387 0.629 0.00 0.00 -0.488 OA BRANCH 29 30 ATOM 30 C LIG 1 0.873 -0.916 0.418 0.00 0.00 +0.175 C ATOM 31 C LIG 1 1.743 -1.422 1.576 0.00 0.00 +0.066 C ATOM 32 C LIG 1 3.116 -1.650 0.957 0.00 0.00 +0.077 C ATOM 33 C LIG 1 2.750 -2.269 -0.391 0.00 0.00 +0.026 C ATOM 34 C LIG 1 1.511 -1.502 -0.851 0.00 0.00 +0.046 C BRANCH 32 35 ATOM 35 N LIG 1 3.852 -0.402 0.816 0.00 0.00 -0.310 N ATOM 36 H LIG 1 3.611 0.368 1.436 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 5.181 -0.400 0.414 0.00 0.00 +0.252 C ATOM 38 O LIG 1 5.766 -1.399 0.010 0.00 0.00 -0.272 OA BRANCH 37 39 ATOM 39 C LIG 1 5.802 0.994 0.450 0.00 0.00 +0.200 C ATOM 40 C LIG 1 7.316 1.010 0.540 0.00 0.00 +0.073 C ATOM 41 C LIG 1 7.646 2.351 -0.075 0.00 0.00 +0.023 C ATOM 42 C LIG 1 7.831 3.582 0.856 0.00 0.00 +0.022 C ATOM 43 C LIG 1 9.353 3.350 0.724 0.00 0.00 +0.004 C ATOM 44 C LIG 1 9.065 2.645 -0.620 0.00 0.00 +0.022 C ATOM 45 N LIG 1 6.629 2.693 -1.082 0.00 0.00 -0.307 NA ATOM 46 H LIG 1 6.939 2.633 -2.052 0.00 0.00 +0.123 HD ATOM 47 C LIG 1 5.526 1.730 -0.864 0.00 0.00 +0.131 C ATOM 48 F LIG 1 5.286 1.727 1.487 0.00 0.00 -0.231 F ENDBRANCH 37 39 ENDBRANCH 32 35 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 10