REMARK Name = BDB052036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.728 0.899 -1.212 0.00 0.00 +0.117 A ATOM 2 S LIG 1 1.439 2.571 -0.948 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -0.248 2.261 -0.791 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -0.477 0.903 -0.978 0.00 0.00 +0.086 A ATOM 5 N LIG 1 0.656 0.136 -1.209 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.153 3.364 -0.454 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -1.238 4.504 -1.262 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -2.116 5.540 -0.934 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -2.928 5.460 0.201 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -2.845 4.329 1.012 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -1.963 3.291 0.685 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -3.736 6.542 0.396 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.680 6.479 1.450 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -5.421 7.609 1.435 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -4.067 6.395 2.650 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -5.516 5.430 1.297 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -1.782 0.258 -0.910 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -1.935 -0.898 -0.134 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.180 -1.529 -0.026 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -4.285 -1.014 -0.702 0.00 0.00 +0.121 A ATOM 21 C LIG 1 -4.129 0.122 -1.499 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -2.887 0.755 -1.607 0.00 0.00 +0.013 A BRANCH 20 23 ATOM 23 O LIG 1 -5.553 -1.525 -0.678 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -5.807 -2.593 0.237 0.00 0.00 +0.232 C BRANCH 24 25 ATOM 25 C LIG 1 -7.303 -2.943 0.186 0.00 0.00 +0.020 C ATOM 26 C LIG 1 -7.593 -4.167 1.052 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -8.166 -1.761 0.632 0.00 0.00 +0.010 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 28 ATOM 28 C LIG 1 3.127 0.404 -1.437 0.00 0.00 +0.291 C BRANCH 28 29 ATOM 29 O LIG 1 3.689 0.164 -0.145 0.00 0.00 -0.485 OA BRANCH 29 35 ATOM 30 C LIG 1 6.597 -2.671 2.496 0.00 0.00 +0.047 C ATOM 31 C LIG 1 6.344 -1.917 1.221 0.00 0.00 -0.005 A ATOM 32 C LIG 1 7.291 -1.901 0.188 0.00 0.00 +0.124 A ATOM 33 C LIG 1 7.024 -1.210 -0.998 0.00 0.00 +0.049 A ATOM 34 C LIG 1 5.824 -0.506 -1.149 0.00 0.00 +0.049 A ATOM 35 C LIG 1 4.883 -0.500 -0.122 0.00 0.00 +0.122 A ATOM 36 C LIG 1 5.152 -1.195 1.060 0.00 0.00 +0.052 A BRANCH 32 37 ATOM 37 O LIG 1 8.429 -2.643 0.375 0.00 0.00 -0.481 OA BRANCH 37 38 ATOM 38 C LIG 1 9.642 -2.004 -0.035 0.00 0.00 +0.349 C BRANCH 38 39 ATOM 39 C LIG 1 10.148 -2.585 -1.346 0.00 0.00 +0.343 C ATOM 40 O LIG 1 11.084 -2.126 -1.983 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 9.458 -3.681 -1.750 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 8.745 -3.889 -1.107 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 29 35 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 14