REMARK Name = BDB061584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 0.676 -0.573 0.00 0.00 +0.094 A ATOM 2 C LIG 1 1.163 0.646 -0.396 0.00 0.00 +0.110 A ATOM 3 C LIG 1 1.710 -0.614 -0.239 0.00 0.00 +0.127 A ATOM 4 N LIG 1 0.977 -1.747 -0.287 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 -0.343 -1.616 -0.458 0.00 0.00 +0.190 A ATOM 6 N LIG 1 -0.968 -0.443 -0.605 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -1.816 3.699 -2.183 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -2.467 4.280 -1.089 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -2.320 3.712 0.183 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -1.601 2.526 0.347 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -0.973 1.915 -0.748 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.097 2.511 -2.013 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 -1.612 5.556 -3.598 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -1.877 4.160 -3.472 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -3.243 5.398 -1.260 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -4.612 5.017 -1.410 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -2.921 4.218 1.307 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -2.392 5.499 1.653 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 1.949 1.837 -0.382 0.00 0.00 +0.104 C ATOM 20 N LIG 1 2.597 2.799 -0.389 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 3.459 -0.891 0.020 0.00 0.00 -0.027 S BRANCH 21 22 ATOM 22 C LIG 1 3.493 -0.637 1.729 0.00 0.00 +0.215 A ATOM 23 N LIG 1 4.519 -1.025 2.541 0.00 0.00 -0.219 N ATOM 24 N LIG 1 4.252 -0.649 3.805 0.00 0.00 -0.043 NA ATOM 25 N LIG 1 3.075 -0.040 3.746 0.00 0.00 -0.022 NA ATOM 26 N LIG 1 2.593 -0.019 2.460 0.00 0.00 -0.101 NA BRANCH 23 27 ATOM 27 C LIG 1 5.751 -1.714 2.230 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 6.871 -0.726 1.885 0.00 0.00 +0.107 C BRANCH 28 29 ATOM 29 N LIG 1 8.149 -1.390 1.559 0.00 0.00 -0.307 NA ATOM 30 C LIG 1 8.112 -2.038 0.245 0.00 0.00 +0.104 C ATOM 31 C LIG 1 9.245 -0.415 1.591 0.00 0.00 +0.104 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 32 ATOM 32 S LIG 1 -1.286 -3.114 -0.518 0.00 0.00 -0.081 S BRANCH 32 33 ATOM 33 C LIG 1 -2.969 -2.429 -0.456 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 C LIG 1 -4.006 -3.527 -0.431 0.00 0.00 -0.037 A ATOM 35 C LIG 1 -4.451 -4.059 0.787 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -5.405 -5.080 0.810 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -5.925 -5.597 -0.386 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -5.477 -5.065 -1.604 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -4.525 -4.043 -1.627 0.00 0.00 +0.005 A BRANCH 37 40 ATOM 40 C LIG 1 -6.961 -6.694 -0.378 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -8.175 -6.263 -0.823 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -7.185 -7.227 0.856 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -6.622 -7.742 -1.180 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 14