REMARK Name = BDB062054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.603 -0.797 0.971 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.084 0.451 1.335 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -1.157 0.543 1.971 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -1.885 -0.634 2.223 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -1.352 -1.880 1.873 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -0.115 -1.960 1.240 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.754 1.714 2.345 0.00 0.00 -0.485 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.983 2.918 2.389 0.00 0.00 +0.264 C BRANCH 8 9 ATOM 9 C LIG 1 -0.907 3.607 1.044 0.00 0.00 -0.010 A ATOM 10 C LIG 1 0.297 4.186 0.612 0.00 0.00 +0.015 A ATOM 11 C LIG 1 0.387 4.837 -0.630 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -0.759 4.923 -1.452 0.00 0.00 -0.018 A ATOM 13 C LIG 1 -0.668 5.574 -2.694 0.00 0.00 +0.008 A ATOM 14 C LIG 1 0.538 6.135 -3.119 0.00 0.00 +0.001 A ATOM 15 C LIG 1 1.667 6.051 -2.308 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -1.965 4.357 -1.008 0.00 0.00 +0.009 A ATOM 17 C LIG 1 1.593 5.407 -1.072 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -2.038 3.711 0.228 0.00 0.00 +0.007 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 19 ATOM 19 N LIG 1 1.824 -0.923 0.219 0.00 0.00 -0.192 N BRANCH 19 20 ATOM 20 S LIG 1 3.211 -0.336 1.022 0.00 0.00 +0.075 S ATOM 21 O LIG 1 3.228 -0.846 2.377 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 3.302 1.085 0.751 0.00 0.00 -0.150 OA BRANCH 20 26 ATOM 23 C LIG 1 6.584 -2.438 -1.235 0.00 0.00 +0.120 A ATOM 24 C LIG 1 6.571 -1.044 -1.143 0.00 0.00 +0.047 A ATOM 25 C LIG 1 5.544 -0.394 -0.448 0.00 0.00 +0.032 A ATOM 26 C LIG 1 4.536 -1.146 0.157 0.00 0.00 +0.109 A ATOM 27 C LIG 1 4.540 -2.540 0.075 0.00 0.00 +0.032 A ATOM 28 C LIG 1 5.565 -3.179 -0.626 0.00 0.00 +0.047 A BRANCH 23 30 ATOM 29 C LIG 1 8.639 -2.498 -2.430 0.00 0.00 +0.277 C ATOM 30 O LIG 1 7.520 -3.190 -1.889 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 20 26 ENDBRANCH 19 20 BRANCH 19 31 ATOM 31 C LIG 1 1.706 -0.526 -1.217 0.00 0.00 +0.251 C BRANCH 31 32 ATOM 32 C LIG 1 1.085 -1.626 -2.047 0.00 0.00 +0.324 C ATOM 33 O LIG 1 0.311 -1.470 -2.980 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 1.515 -2.868 -1.730 0.00 0.00 -0.479 OA ATOM 35 H LIG 1 1.065 -3.451 -2.378 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 19 31 ENDBRANCH 1 19 BRANCH 4 36 ATOM 36 N LIG 1 -3.208 -0.632 2.797 0.00 0.00 -0.189 N BRANCH 36 37 ATOM 37 S LIG 1 -4.489 -0.281 1.742 0.00 0.00 +0.075 S ATOM 38 O LIG 1 -4.258 0.964 1.047 0.00 0.00 -0.150 OA ATOM 39 O LIG 1 -5.704 -0.461 2.522 0.00 0.00 -0.150 OA BRANCH 37 40 ATOM 40 C LIG 1 -4.409 -1.600 0.555 0.00 0.00 +0.109 A ATOM 41 C LIG 1 -3.800 -1.386 -0.686 0.00 0.00 +0.032 A ATOM 42 C LIG 1 -3.725 -2.434 -1.609 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -4.268 -3.684 -1.297 0.00 0.00 +0.120 A ATOM 44 C LIG 1 -4.888 -3.878 -0.057 0.00 0.00 +0.047 A ATOM 45 C LIG 1 -4.970 -2.839 0.870 0.00 0.00 +0.032 A BRANCH 43 46 ATOM 46 O LIG 1 -4.244 -4.788 -2.103 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -3.890 -4.577 -3.465 0.00 0.00 +0.277 C ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 -3.331 -0.146 4.192 0.00 0.00 +0.251 C BRANCH 48 49 ATOM 49 C LIG 1 -3.864 1.239 4.482 0.00 0.00 +0.324 C ATOM 50 O LIG 1 -3.176 2.139 4.950 0.00 0.00 -0.249 OA BRANCH 49 51 ATOM 51 O LIG 1 -5.189 1.405 4.274 0.00 0.00 -0.479 OA ATOM 52 H LIG 1 -5.657 0.640 3.859 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 36 48 ENDBRANCH 4 36 TORSDOF 17