REMARK Name = BDB017884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.290 -0.979 -0.455 0.00 0.00 -0.012 A ATOM 2 C LIG 1 2.204 -1.706 0.057 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.941 -1.131 0.014 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.327 -1.686 0.473 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.329 -0.789 0.128 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.774 0.483 -0.374 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.429 -2.746 1.060 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.692 0.130 -0.501 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.743 0.848 -1.026 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.554 2.062 -1.557 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.030 0.303 -1.007 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.915 1.684 0.581 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.984 1.521 1.980 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.083 2.626 2.833 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.089 3.913 2.304 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.203 5.270 3.353 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.987 4.105 0.930 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.893 3.000 0.079 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.866 -2.989 -0.035 0.00 0.00 +0.048 C ATOM 20 C LIG 1 4.721 -1.519 -0.463 0.00 0.00 +0.101 C BRANCH 20 21 ATOM 21 O LIG 1 5.136 -1.480 -1.847 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 4.458 -1.950 -2.362 0.00 0.00 +0.211 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 5.740 -0.630 0.336 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 N LIG 1 5.758 -0.747 1.813 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 7.013 -0.170 2.345 0.00 0.00 +0.099 C ATOM 26 C LIG 1 7.072 -0.182 3.888 0.00 0.00 +0.096 C ATOM 27 N LIG 1 5.932 0.515 4.507 0.00 0.00 -0.314 NA ATOM 28 H LIG 1 5.958 1.490 4.208 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 4.689 -0.086 3.997 0.00 0.00 +0.096 C ATOM 30 C LIG 1 4.601 -0.091 2.452 0.00 0.00 +0.099 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 O LIG 1 -1.188 0.723 -1.720 0.00 0.00 -0.347 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.572 0.946 -1.951 0.00 0.00 +0.172 C BRANCH 32 33 ATOM 33 C LIG 1 -2.742 1.657 -3.281 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -4.073 2.350 -3.515 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -2.839 3.173 -3.278 0.00 0.00 +0.012 C BRANCH 33 36 ATOM 36 C LIG 1 -2.081 0.931 -4.435 0.00 0.00 +0.165 C BRANCH 36 37 ATOM 37 O LIG 1 -2.428 1.494 -5.696 0.00 0.00 -0.394 OA ATOM 38 H LIG 1 -1.997 2.363 -5.738 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 39 ATOM 39 C LIG 1 -2.685 -0.944 0.647 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 -3.616 -1.818 -0.186 0.00 0.00 -0.005 A ATOM 41 C LIG 1 -5.020 -1.619 -0.198 0.00 0.00 +0.094 A ATOM 42 C LIG 1 -5.860 -2.434 -0.970 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -5.314 -3.473 -1.719 0.00 0.00 +0.043 A ATOM 44 CL LIG 1 -6.346 -4.474 -2.664 0.00 0.00 -0.083 Cl ATOM 45 C LIG 1 -3.947 -3.711 -1.702 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -3.109 -2.895 -0.939 0.00 0.00 +0.008 A BRANCH 41 47 ATOM 47 S LIG 1 -5.739 -0.307 0.778 0.00 0.00 -0.006 S ATOM 48 O LIG 1 -5.510 0.909 0.021 0.00 0.00 -0.170 OA ATOM 49 O LIG 1 -5.213 -0.464 2.120 0.00 0.00 -0.170 OA ATOM 50 C LIG 1 -7.486 -0.575 0.875 0.00 0.00 +0.200 C ENDBRANCH 41 47 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 13