REMARK Name = BDB063725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.119 -0.102 0.111 0.00 0.00 +0.060 A ATOM 2 C LIG 1 2.019 1.236 0.557 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.738 1.778 0.831 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.674 3.111 1.305 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.814 3.896 1.481 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.060 3.366 1.196 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.420 0.963 0.637 0.00 0.00 +0.067 A ATOM 8 C LIG 1 -0.302 -0.388 0.231 0.00 0.00 +0.007 A ATOM 9 C LIG 1 3.160 2.052 0.742 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.977 -0.897 -0.028 0.00 0.00 +0.035 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -1.444 -1.302 0.091 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -1.865 -2.091 1.165 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.947 -2.974 1.033 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -3.643 -3.115 -0.179 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -3.194 -2.334 -1.254 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -2.112 -1.450 -1.125 0.00 0.00 +0.010 A BRANCH 14 17 ATOM 17 N LIG 1 -4.751 -4.012 -0.310 0.00 0.00 -0.202 N ATOM 18 C LIG 1 -5.285 -4.770 0.716 0.00 0.00 +0.258 C ATOM 19 O LIG 1 -4.993 -4.878 1.894 0.00 0.00 -0.269 OA ATOM 20 C LIG 1 -6.397 -5.532 0.159 0.00 0.00 +0.050 A ATOM 21 C LIG 1 -6.497 -5.213 -1.174 0.00 0.00 +0.050 A ATOM 22 C LIG 1 -7.463 -5.774 -1.990 0.00 0.00 +0.014 A ATOM 23 C LIG 1 -8.347 -6.686 -1.405 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -8.245 -7.012 -0.038 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -7.258 -6.431 0.763 0.00 0.00 +0.014 A ATOM 26 C LIG 1 -5.448 -4.247 -1.481 0.00 0.00 +0.258 C ATOM 27 O LIG 1 -5.322 -3.817 -2.613 0.00 0.00 -0.269 OA ENDBRANCH 14 17 ENDBRANCH 8 11 BRANCH 7 28 ATOM 28 N LIG 1 -1.722 1.543 0.879 0.00 0.00 -0.191 N BRANCH 28 29 ATOM 29 S LIG 1 -2.623 2.066 -0.455 0.00 0.00 +0.075 S ATOM 30 O LIG 1 -4.003 1.671 -0.256 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 -1.925 1.770 -1.689 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 -2.568 3.838 -0.257 0.00 0.00 +0.109 A ATOM 33 C LIG 1 -3.550 4.487 0.496 0.00 0.00 +0.032 A ATOM 34 C LIG 1 -3.513 5.879 0.633 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -2.508 6.621 0.009 0.00 0.00 +0.120 A ATOM 36 C LIG 1 -1.544 5.962 -0.762 0.00 0.00 +0.047 A ATOM 37 C LIG 1 -1.575 4.574 -0.907 0.00 0.00 +0.032 A BRANCH 35 38 ATOM 38 O LIG 1 -2.357 7.979 0.068 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -3.347 8.707 0.783 0.00 0.00 +0.277 C ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -2.451 1.274 2.129 0.00 0.00 +0.251 C BRANCH 40 41 ATOM 41 C LIG 1 -1.573 1.200 3.351 0.00 0.00 +0.324 C ATOM 42 O LIG 1 -1.052 0.198 3.815 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O LIG 1 -1.348 2.406 3.916 0.00 0.00 -0.479 OA ATOM 44 H LIG 1 -0.715 2.216 4.640 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 7 28 BRANCH 1 45 ATOM 45 N LIG 1 3.427 -0.680 -0.119 0.00 0.00 -0.192 N BRANCH 45 46 ATOM 46 S LIG 1 3.706 -1.145 -1.743 0.00 0.00 +0.075 S ATOM 47 O LIG 1 3.308 -0.065 -2.622 0.00 0.00 -0.150 OA ATOM 48 O LIG 1 3.176 -2.483 -1.918 0.00 0.00 -0.150 OA BRANCH 46 52 ATOM 49 C LIG 1 8.264 -1.378 -1.972 0.00 0.00 +0.120 A ATOM 50 C LIG 1 7.621 -0.138 -1.940 0.00 0.00 +0.047 A ATOM 51 C LIG 1 6.226 -0.071 -1.877 0.00 0.00 +0.032 A ATOM 52 C LIG 1 5.477 -1.250 -1.833 0.00 0.00 +0.109 A ATOM 53 C LIG 1 6.107 -2.495 -1.885 0.00 0.00 +0.032 A ATOM 54 C LIG 1 7.500 -2.551 -1.948 0.00 0.00 +0.047 A BRANCH 49 56 ATOM 55 C LIG 1 10.435 -0.424 -2.122 0.00 0.00 +0.277 C ATOM 56 O LIG 1 9.615 -1.582 -2.025 0.00 0.00 -0.495 OA ENDBRANCH 49 56 ENDBRANCH 46 52 ENDBRANCH 45 46 BRANCH 45 57 ATOM 57 C LIG 1 3.868 -1.652 0.923 0.00 0.00 +0.251 C BRANCH 57 58 ATOM 58 C LIG 1 5.286 -1.371 1.363 0.00 0.00 +0.324 C ATOM 59 O LIG 1 5.853 -0.289 1.391 0.00 0.00 -0.249 OA BRANCH 58 60 ATOM 60 O LIG 1 5.928 -2.481 1.782 0.00 0.00 -0.479 OA ATOM 61 H LIG 1 6.830 -2.165 2.007 0.00 0.00 +0.295 HD ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 45 57 ENDBRANCH 1 45 TORSDOF 16