REMARK Name = BDB052031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.382 0.172 0.368 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.334 1.322 -0.412 0.00 0.00 +0.047 A ATOM 3 S LIG 1 0.315 1.741 -0.690 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.823 0.401 0.254 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.148 -0.319 0.775 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.925 -1.817 1.712 0.00 0.00 +0.121 A ATOM 7 C LIG 1 -3.861 -1.590 2.583 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.705 -0.943 2.128 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.600 -0.503 0.803 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.664 -0.747 -0.071 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.818 -1.391 0.385 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 O LIG 1 -6.110 -2.423 2.016 0.00 0.00 -0.492 OA BRANCH 12 14 ATOM 13 C LIG 1 -6.815 -2.019 4.301 0.00 0.00 +0.048 C ATOM 14 C LIG 1 -6.268 -3.023 3.301 0.00 0.00 +0.225 C ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 C LIG 1 -2.390 2.187 -0.947 0.00 0.00 -0.009 A ATOM 16 C LIG 1 -2.461 2.483 -2.314 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -3.481 3.302 -2.809 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -4.451 3.834 -1.955 0.00 0.00 +0.130 A ATOM 19 C LIG 1 -4.386 3.543 -0.593 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -3.362 2.727 -0.095 0.00 0.00 +0.012 A BRANCH 18 21 ATOM 21 O LIG 1 -5.384 4.613 -2.577 0.00 0.00 -0.406 OA BRANCH 21 22 ATOM 22 C LIG 1 -6.455 5.113 -1.795 0.00 0.00 +0.575 C ATOM 23 F LIG 1 -6.007 5.932 -0.819 0.00 0.00 -0.133 F ATOM 24 F LIG 1 -7.278 5.826 -2.595 0.00 0.00 -0.133 F ATOM 25 F LIG 1 -7.170 4.108 -1.248 0.00 0.00 -0.133 F ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 15 BRANCH 4 26 ATOM 26 C LIG 1 2.285 0.137 0.462 0.00 0.00 +0.291 C BRANCH 26 27 ATOM 27 O LIG 1 2.780 -0.458 -0.738 0.00 0.00 -0.485 OA BRANCH 27 28 ATOM 28 C LIG 1 4.098 -0.818 -0.756 0.00 0.00 +0.122 A ATOM 29 C LIG 1 4.502 -1.491 -1.911 0.00 0.00 +0.052 A ATOM 30 C LIG 1 5.828 -1.920 -2.076 0.00 0.00 -0.005 A ATOM 31 C LIG 1 6.225 -2.646 -3.333 0.00 0.00 +0.047 C ATOM 32 C LIG 1 6.768 -1.662 -1.065 0.00 0.00 +0.124 A ATOM 33 C LIG 1 6.361 -0.991 0.092 0.00 0.00 +0.049 A ATOM 34 C LIG 1 5.033 -0.569 0.244 0.00 0.00 +0.049 A BRANCH 32 35 ATOM 35 O LIG 1 8.036 -2.120 -1.306 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 9.085 -1.689 -0.455 0.00 0.00 +0.349 C BRANCH 36 37 ATOM 37 C LIG 1 9.463 -0.223 -0.576 0.00 0.00 +0.343 C ATOM 38 O LIG 1 9.610 0.557 0.353 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 9.669 0.177 -1.847 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 9.884 1.130 -1.778 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 13