REMARK Name = BDB038832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.497 1.145 1.224 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -2.817 1.526 0.931 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -3.771 0.524 0.652 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -3.450 -0.846 0.652 0.00 0.00 -0.032 A ATOM 5 C LIG 1 -2.120 -1.184 0.952 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -1.165 -0.207 1.253 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -3.246 2.938 0.949 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -3.265 3.737 -0.230 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -3.665 5.079 -0.047 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -3.662 5.918 -1.095 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -4.055 5.609 1.184 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.048 4.806 2.311 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.641 3.481 2.194 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -2.813 3.193 -1.666 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -3.244 3.953 -2.961 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -3.268 2.590 -3.675 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -3.544 1.965 -2.295 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 4 18 ATOM 18 C LIG 1 -4.489 -1.933 0.288 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -5.930 -1.443 0.568 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -4.297 -3.213 1.140 0.00 0.00 +0.025 C BRANCH 18 21 ATOM 21 C LIG 1 -4.279 -2.360 -1.195 0.00 0.00 +0.242 C ATOM 22 N LIG 1 -5.427 -2.596 -1.972 0.00 0.00 -0.189 N ATOM 23 H LIG 1 -6.369 -2.526 -1.603 0.00 0.00 +0.176 HD ATOM 24 O LIG 1 -3.164 -2.582 -1.657 0.00 0.00 -0.273 OA BRANCH 22 25 ATOM 25 S LIG 1 -5.418 -2.877 -3.607 0.00 0.00 +0.042 S ATOM 26 O LIG 1 -6.812 -3.088 -3.942 0.00 0.00 -0.155 OA ATOM 27 O LIG 1 -4.649 -1.847 -4.265 0.00 0.00 -0.155 OA ATOM 28 C LIG 1 -4.587 -4.449 -3.749 0.00 0.00 +0.218 C ENDBRANCH 22 25 ENDBRANCH 18 21 ENDBRANCH 4 18 BRANCH 1 29 ATOM 29 O LIG 1 -0.612 2.132 1.562 0.00 0.00 -0.488 OA BRANCH 29 32 ATOM 30 C LIG 1 2.388 0.515 0.505 0.00 0.00 +0.077 C ATOM 31 C LIG 1 1.753 1.336 1.633 0.00 0.00 +0.066 C ATOM 32 C LIG 1 0.672 2.179 0.943 0.00 0.00 +0.175 C ATOM 33 C LIG 1 0.761 1.885 -0.561 0.00 0.00 +0.046 C ATOM 34 C LIG 1 2.183 1.373 -0.740 0.00 0.00 +0.026 C BRANCH 30 36 ATOM 35 C LIG 1 4.123 -0.827 1.621 0.00 0.00 +0.230 C ATOM 36 N LIG 1 3.778 0.193 0.745 0.00 0.00 -0.311 N ATOM 37 H LIG 1 4.477 0.880 0.505 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 3.262 -1.486 2.200 0.00 0.00 -0.274 OA BRANCH 35 41 ATOM 39 C LIG 1 5.489 -3.451 1.712 0.00 0.00 +0.105 C ATOM 40 N LIG 1 6.083 -2.296 2.390 0.00 0.00 -0.294 NA ATOM 41 C LIG 1 5.645 -0.979 1.850 0.00 0.00 +0.143 C ATOM 42 C LIG 1 6.514 -0.785 0.607 0.00 0.00 +0.036 C ATOM 43 C LIG 1 7.856 -1.451 0.961 0.00 0.00 -0.020 C ATOM 44 C LIG 1 8.924 -0.391 1.264 0.00 0.00 +0.012 C ATOM 45 C LIG 1 8.345 -2.333 -0.195 0.00 0.00 +0.012 C ATOM 46 C LIG 1 7.548 -2.281 2.223 0.00 0.00 +0.091 C ENDBRANCH 35 41 ENDBRANCH 30 36 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 9