REMARK Name = BDB052021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.123 0.042 -0.600 0.00 0.00 +0.117 A ATOM 2 S LIG 1 0.845 1.707 -0.915 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -0.851 1.465 -0.733 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.089 0.128 -0.439 0.00 0.00 +0.086 A ATOM 5 N LIG 1 0.041 -0.680 -0.402 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.760 2.596 -0.944 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -1.647 3.765 -0.184 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -2.531 4.830 -0.389 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.542 4.748 -1.350 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -3.659 3.585 -2.110 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.773 2.518 -1.908 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -4.329 5.860 -1.437 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.385 5.851 -2.381 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -6.263 4.858 -2.124 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -4.913 5.718 -3.639 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -6.046 7.027 -2.303 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.402 -0.465 -0.211 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -3.351 0.135 0.621 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -4.600 -0.463 0.812 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -4.922 -1.669 0.184 0.00 0.00 +0.121 A ATOM 21 C LIG 1 -3.969 -2.285 -0.625 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -2.717 -1.688 -0.818 0.00 0.00 +0.013 A BRANCH 20 23 ATOM 23 O LIG 1 -6.175 -2.136 0.463 0.00 0.00 -0.489 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.686 -3.245 -0.282 0.00 0.00 +0.167 C ATOM 25 C LIG 1 -6.354 -4.548 0.439 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -8.201 -3.062 -0.357 0.00 0.00 +0.051 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 27 ATOM 27 C LIG 1 2.518 -0.510 -0.609 0.00 0.00 +0.291 C BRANCH 27 28 ATOM 28 O LIG 1 3.216 0.065 0.497 0.00 0.00 -0.485 OA BRANCH 28 34 ATOM 29 C LIG 1 7.332 -2.475 -0.692 0.00 0.00 +0.047 C ATOM 30 C LIG 1 6.590 -1.474 0.153 0.00 0.00 -0.005 A ATOM 31 C LIG 1 7.231 -0.819 1.218 0.00 0.00 +0.124 A ATOM 32 C LIG 1 6.525 0.114 1.979 0.00 0.00 +0.049 A ATOM 33 C LIG 1 5.180 0.372 1.699 0.00 0.00 +0.049 A ATOM 34 C LIG 1 4.528 -0.283 0.655 0.00 0.00 +0.122 A ATOM 35 C LIG 1 5.235 -1.206 -0.116 0.00 0.00 +0.052 A BRANCH 31 36 ATOM 36 O LIG 1 8.557 -1.120 1.397 0.00 0.00 -0.481 OA BRANCH 36 37 ATOM 37 C LIG 1 9.111 -0.907 2.697 0.00 0.00 +0.349 C BRANCH 37 38 ATOM 38 C LIG 1 9.811 0.440 2.799 0.00 0.00 +0.343 C ATOM 39 O LIG 1 10.221 0.920 3.845 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 9.960 1.058 1.601 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 9.551 0.521 0.887 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 13