REMARK Name = BDB005889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.801 0.364 0.592 0.00 0.00 +0.130 A ATOM 2 N LIG 1 3.382 -0.859 0.156 0.00 0.00 -0.240 NA ATOM 3 C LIG 1 2.160 -0.987 -0.424 0.00 0.00 +0.099 A ATOM 4 C LIG 1 1.352 0.152 -0.530 0.00 0.00 +0.096 A ATOM 5 C LIG 1 1.808 1.394 -0.086 0.00 0.00 +0.095 A ATOM 6 N LIG 1 0.885 2.375 -0.310 0.00 0.00 -0.214 NA ATOM 7 C LIG 1 -0.130 1.790 -0.896 0.00 0.00 +0.200 A ATOM 8 N LIG 1 0.069 0.423 -0.979 0.00 0.00 -0.310 N ATOM 9 C LIG 1 3.066 1.528 0.497 0.00 0.00 +0.063 A ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 -1.284 2.378 -1.315 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -1.647 3.624 -0.607 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.834 4.281 -1.325 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -3.279 5.335 -0.326 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -3.076 4.665 1.038 0.00 0.00 +0.004 C ATOM 15 O LIG 1 -2.477 4.812 -2.598 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -1.454 4.015 -3.232 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -2.209 3.421 0.792 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -1.438 2.530 -2.793 0.00 0.00 +0.136 C ENDBRANCH 7 10 BRANCH 3 19 ATOM 19 C LIG 1 1.836 -2.314 -0.915 0.00 0.00 +0.022 A ATOM 20 C LIG 1 1.869 -2.623 -2.281 0.00 0.00 +0.033 A ATOM 21 C LIG 1 1.550 -3.910 -2.707 0.00 0.00 +0.060 A ATOM 22 CL LIG 1 1.562 -4.302 -4.377 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 1.213 -4.858 -1.754 0.00 0.00 +0.130 A ATOM 24 N LIG 1 1.181 -4.605 -0.425 0.00 0.00 -0.261 NA ATOM 25 C LIG 1 1.508 -3.348 -0.039 0.00 0.00 +0.120 A ENDBRANCH 3 19 BRANCH 1 28 ATOM 26 N LIG 1 5.819 -0.836 1.166 0.00 0.00 -0.185 N ATOM 27 H LIG 1 5.322 -1.631 0.761 0.00 0.00 +0.176 HD ATOM 28 C LIG 1 5.167 0.405 1.201 0.00 0.00 +0.281 C ATOM 29 O LIG 1 5.637 1.409 1.709 0.00 0.00 -0.267 OA BRANCH 26 31 ATOM 30 C LIG 1 7.429 -0.788 3.315 0.00 0.00 +0.218 C ATOM 31 S LIG 1 7.394 -1.113 1.565 0.00 0.00 +0.043 S ATOM 32 O LIG 1 7.592 -2.536 1.379 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 8.230 -0.155 0.878 0.00 0.00 -0.155 OA ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 8 34 ATOM 34 C LIG 1 -0.954 -0.528 -1.378 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -2.125 -0.682 -0.383 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -1.634 -1.044 1.032 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -2.702 -1.788 1.824 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.035 -3.142 1.173 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -4.419 -3.615 1.622 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -2.925 -3.101 -0.363 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.156 -1.699 -0.919 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 6