REMARK Name = BDB043723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.232 -1.614 0.424 0.00 0.00 +0.245 C ATOM 2 N LIG 1 1.145 -2.524 0.936 0.00 0.00 -0.303 N ATOM 3 H LIG 1 0.824 -3.488 0.977 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.598 -0.544 -0.065 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.571 -2.314 0.713 0.00 0.00 +0.146 C BRANCH 5 6 ATOM 6 C LIG 1 2.936 -2.842 -0.678 0.00 0.00 +0.231 C ATOM 7 O LIG 1 2.471 -3.908 -1.097 0.00 0.00 -0.289 OA BRANCH 6 8 ATOM 8 C LIG 1 3.861 -1.945 -1.486 0.00 0.00 +0.381 C ATOM 9 F LIG 1 4.644 -2.675 -2.341 0.00 0.00 -0.187 F ATOM 10 F LIG 1 4.763 -1.323 -0.651 0.00 0.00 -0.187 F BRANCH 8 11 ATOM 11 C LIG 1 3.036 -0.897 -2.258 0.00 0.00 +0.290 C ATOM 12 N LIG 1 3.440 0.416 -2.050 0.00 0.00 -0.309 N ATOM 13 H LIG 1 4.073 0.594 -1.277 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 2.101 -1.188 -3.003 0.00 0.00 -0.269 OA BRANCH 12 15 ATOM 15 C LIG 1 2.646 1.521 -2.561 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 3.328 2.897 -2.418 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 4.351 3.200 -3.433 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 5.486 2.256 -3.427 0.00 0.00 +0.112 C ATOM 19 C LIG 1 6.745 2.869 -4.059 0.00 0.00 +0.175 C ATOM 20 O LIG 1 7.238 3.993 -3.317 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 6.201 4.728 -2.654 0.00 0.00 +0.175 C ATOM 22 C LIG 1 4.830 4.597 -3.337 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 3.448 -2.900 1.832 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 3.782 -4.413 1.814 0.00 0.00 -0.009 C ATOM 25 C LIG 1 2.579 -5.361 1.940 0.00 0.00 +0.003 C ATOM 26 C LIG 1 1.917 -5.292 3.313 0.00 0.00 +0.000 C ATOM 27 C LIG 1 2.920 -5.590 4.425 0.00 0.00 +0.000 C ATOM 28 C LIG 1 4.164 -4.710 4.332 0.00 0.00 +0.000 C ATOM 29 C LIG 1 4.789 -4.746 2.937 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -1.237 -2.056 0.502 0.00 0.00 +0.269 C BRANCH 30 31 ATOM 31 N LIG 1 -2.107 -0.913 0.221 0.00 0.00 -0.294 N ATOM 32 H LIG 1 -2.357 -0.756 -0.751 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -2.410 0.006 1.190 0.00 0.00 +0.233 C ATOM 34 O LIG 1 -2.025 -0.101 2.355 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.225 1.212 0.713 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 -4.051 1.685 1.865 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 -3.521 1.571 2.736 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 -5.514 0.896 2.054 0.00 0.00 +0.098 S ATOM 39 O LIG 1 -5.287 -0.519 1.887 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -6.154 1.434 3.228 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 -6.329 1.460 0.694 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 -7.555 0.663 0.367 0.00 0.00 +0.138 C ATOM 43 C LIG 1 -8.469 1.449 -0.578 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -8.963 2.665 0.002 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -8.064 3.239 0.964 0.00 0.00 +0.177 C ATOM 46 C LIG 1 -6.594 2.938 0.664 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -2.243 2.308 0.275 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 -2.921 3.469 -0.416 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -3.276 3.382 -1.770 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -3.916 4.450 -2.402 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -4.207 5.612 -1.689 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -3.861 5.707 -0.343 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -3.223 4.640 0.292 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 54 ATOM 54 C LIG 1 -1.522 -3.148 -0.521 0.00 0.00 +0.337 C ATOM 55 O LIG 1 -2.199 -2.997 -1.532 0.00 0.00 -0.248 OA BRANCH 54 57 ATOM 56 C LIG 1 -1.028 -5.362 -1.114 0.00 0.00 +0.280 C ATOM 57 O LIG 1 -0.897 -4.307 -0.158 0.00 0.00 -0.466 OA ENDBRANCH 54 57 ENDBRANCH 30 54 ENDBRANCH 1 30 TORSDOF 19