REMARK Name = BDB054724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.628 -0.793 -2.659 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.530 -0.280 -1.833 0.00 0.00 +0.026 A ATOM 3 C LIG 1 1.820 0.015 -2.252 0.00 0.00 +0.050 A ATOM 4 C LIG 1 2.372 -0.136 -3.625 0.00 0.00 +0.066 C ATOM 5 N LIG 1 2.658 0.519 -1.271 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 2.014 0.654 -0.129 0.00 0.00 +0.109 A ATOM 7 S LIG 1 0.417 0.021 -0.142 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 2.598 1.236 1.090 0.00 0.00 +0.007 A ATOM 9 C LIG 1 1.831 1.925 2.041 0.00 0.00 +0.011 A ATOM 10 C LIG 1 2.425 2.476 3.184 0.00 0.00 +0.013 A ATOM 11 C LIG 1 3.806 2.361 3.398 0.00 0.00 +0.055 A ATOM 12 C LIG 1 4.580 1.686 2.444 0.00 0.00 +0.013 A ATOM 13 C LIG 1 3.983 1.139 1.303 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 4.434 2.941 4.641 0.00 0.00 +0.417 C ATOM 15 F LIG 1 4.176 2.188 5.747 0.00 0.00 -0.166 F ATOM 16 F LIG 1 3.985 4.194 4.929 0.00 0.00 -0.166 F ATOM 17 F LIG 1 5.791 3.038 4.568 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 -1.696 0.580 -3.299 0.00 0.00 -0.116 S BRANCH 18 24 ATOM 19 C LIG 1 -5.145 0.830 0.695 0.00 0.00 +0.047 C ATOM 20 C LIG 1 -3.918 1.383 0.028 0.00 0.00 -0.008 A ATOM 21 C LIG 1 -3.251 2.503 0.541 0.00 0.00 +0.124 A ATOM 22 C LIG 1 -2.184 3.078 -0.146 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -1.723 2.491 -1.324 0.00 0.00 +0.018 A ATOM 24 C LIG 1 -2.318 1.324 -1.810 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -3.430 0.793 -1.149 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 -3.690 3.108 1.690 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.052 2.552 2.839 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 -1.777 3.265 3.295 0.00 0.00 +0.343 C ATOM 29 O LIG 1 -1.286 4.257 2.777 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 -1.196 2.666 4.368 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 -1.681 1.892 4.716 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 -1.449 -1.935 -2.028 0.00 0.00 +0.055 C BRANCH 32 33 ATOM 33 C LIG 1 -0.721 -3.266 -2.074 0.00 0.00 -0.046 A ATOM 34 C LIG 1 -0.028 -3.747 -0.951 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.660 -4.962 -1.010 0.00 0.00 +0.033 A ATOM 36 C LIG 1 0.659 -5.700 -2.201 0.00 0.00 +0.126 A ATOM 37 C LIG 1 -0.019 -5.229 -3.332 0.00 0.00 +0.033 A ATOM 38 C LIG 1 -0.705 -4.014 -3.264 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 N LIG 1 1.379 -6.979 -2.265 0.00 0.00 +0.056 N ATOM 40 O LIG 1 1.469 -7.535 -3.368 0.00 0.00 -0.126 OA ATOM 41 O LIG 1 1.848 -7.428 -1.211 0.00 0.00 -0.126 OA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 12