REMARK Name = BDB043510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.364 -5.326 1.112 0.00 0.00 -0.274 OA ATOM 2 C LIG 1 -0.506 -4.139 0.822 0.00 0.00 +0.230 C ATOM 3 N LIG 1 0.554 -3.266 0.663 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.292 -2.290 0.766 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.907 -3.552 0.592 0.00 0.00 +0.200 C BRANCH 5 6 ATOM 6 N LIG 1 -1.999 -2.152 0.183 0.00 0.00 -0.305 N ATOM 7 H LIG 1 -2.744 -1.990 -0.492 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -1.926 -1.167 1.148 0.00 0.00 +0.232 C ATOM 9 O LIG 1 -1.540 -1.383 2.296 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -2.389 0.228 0.695 0.00 0.00 +0.167 C BRANCH 10 11 ATOM 11 N LIG 1 -3.584 0.569 1.526 0.00 0.00 -0.168 NA ATOM 12 H LIG 1 -3.442 0.285 2.502 0.00 0.00 +0.150 HD BRANCH 11 13 ATOM 13 S LIG 1 -5.041 -0.046 0.983 0.00 0.00 +0.098 S ATOM 14 O LIG 1 -6.020 0.173 2.017 0.00 0.00 -0.141 OA ATOM 15 O LIG 1 -4.797 -1.356 0.424 0.00 0.00 -0.141 OA BRANCH 13 16 ATOM 16 N LIG 1 -5.361 1.005 -0.292 0.00 0.00 -0.162 NA ATOM 17 C LIG 1 -6.560 0.614 -1.114 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -7.758 1.517 -0.801 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -7.517 2.894 -1.128 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 -6.143 3.276 -0.975 0.00 0.00 +0.177 C ATOM 21 C LIG 1 -5.404 2.459 0.087 0.00 0.00 +0.138 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -1.246 1.217 0.965 0.00 0.00 +0.065 C BRANCH 22 23 ATOM 23 C LIG 1 -1.483 2.591 0.384 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -1.359 2.812 -0.995 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -1.573 4.083 -1.528 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.915 5.143 -0.691 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.041 4.935 0.681 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -1.824 3.665 1.218 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 8 10 ENDBRANCH 5 6 ENDBRANCH 2 5 BRANCH 3 29 ATOM 29 C LIG 1 1.920 -3.667 1.010 0.00 0.00 +0.108 C BRANCH 29 30 ATOM 30 C LIG 1 2.462 -4.754 0.035 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 2.160 -4.596 -1.476 0.00 0.00 -0.009 C ATOM 32 C LIG 1 2.768 -5.797 -2.232 0.00 0.00 +0.003 C ATOM 33 C LIG 1 2.543 -5.710 -3.738 0.00 0.00 +0.000 C ATOM 34 C LIG 1 3.079 -4.400 -4.302 0.00 0.00 +0.000 C ATOM 35 C LIG 1 2.461 -3.206 -3.590 0.00 0.00 +0.000 C ATOM 36 C LIG 1 2.658 -3.276 -2.076 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 2.928 -2.491 1.182 0.00 0.00 +0.213 C BRANCH 37 38 ATOM 38 C LIG 1 2.385 -1.387 2.112 0.00 0.00 +0.349 C ATOM 39 F LIG 1 1.264 -0.842 1.536 0.00 0.00 -0.192 F ATOM 40 F LIG 1 1.972 -1.917 3.296 0.00 0.00 -0.192 F BRANCH 38 41 ATOM 41 C LIG 1 3.435 -0.280 2.341 0.00 0.00 +0.285 C ATOM 42 N LIG 1 2.943 0.847 2.971 0.00 0.00 -0.309 N ATOM 43 H LIG 1 1.938 0.948 3.073 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 4.615 -0.381 1.996 0.00 0.00 -0.269 OA BRANCH 42 45 ATOM 45 C LIG 1 3.776 1.999 3.258 0.00 0.00 +0.119 C BRANCH 45 46 ATOM 46 C LIG 1 4.190 2.839 2.032 0.00 0.00 +0.103 C BRANCH 46 47 ATOM 47 N LIG 1 3.038 3.414 1.313 0.00 0.00 -0.297 NA ATOM 48 C LIG 1 3.351 4.771 0.808 0.00 0.00 +0.112 C ATOM 49 C LIG 1 2.414 5.184 -0.337 0.00 0.00 +0.175 C ATOM 50 O LIG 1 2.598 4.368 -1.504 0.00 0.00 -0.377 OA ATOM 51 C LIG 1 3.012 3.031 -1.191 0.00 0.00 +0.175 C ATOM 52 C LIG 1 2.564 2.559 0.202 0.00 0.00 +0.112 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 38 41 ENDBRANCH 37 38 BRANCH 37 53 ATOM 53 O LIG 1 4.183 -3.031 1.652 0.00 0.00 -0.383 OA ATOM 54 H LIG 1 4.830 -2.294 1.670 0.00 0.00 +0.210 HD ENDBRANCH 37 53 ENDBRANCH 29 37 ENDBRANCH 3 29 TORSDOF 18