REMARK Name = BDB036703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.372 3.523 -0.376 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.301 3.848 0.582 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.658 1.980 1.253 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.210 1.006 0.375 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.530 0.662 -0.804 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.321 1.310 -1.044 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.754 2.252 -0.209 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.547 2.608 -0.869 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.402 1.934 -2.013 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.518 1.125 -2.124 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.431 2.607 0.972 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 3.915 3.186 3.306 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.426 2.249 2.366 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.428 0.385 0.760 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.941 0.983 1.411 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.991 -0.771 0.345 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.287 -1.842 -0.139 0.00 0.00 -0.264 N ATOM 18 H LIG 1 4.283 -1.925 -0.241 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.053 -2.897 -0.469 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.282 -2.499 -0.137 0.00 0.00 +0.068 A ATOM 21 C LIG 1 7.300 -1.193 0.395 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.515 -3.426 -0.331 0.00 0.00 +0.040 C ATOM 23 C LIG 1 9.649 -3.406 0.659 0.00 0.00 +0.010 C ATOM 24 C LIG 1 9.850 -2.848 -0.722 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -1.876 3.803 -1.056 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.651 4.326 -2.386 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.607 4.586 -0.076 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.652 2.210 -1.108 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.672 1.424 0.056 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.231 0.142 0.036 0.00 0.00 +0.061 A ATOM 31 C LIG 1 -3.835 -0.326 -1.132 0.00 0.00 +0.044 A ATOM 32 C LIG 1 -3.844 0.458 -2.287 0.00 0.00 +0.061 A ATOM 33 C LIG 1 -3.247 1.723 -2.277 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.435 -1.676 -1.183 0.00 0.00 +0.247 C ATOM 35 N LIG 1 -5.414 -2.015 -0.249 0.00 0.00 -0.297 N ATOM 36 C LIG 1 -6.153 -1.040 0.563 0.00 0.00 +0.114 C ATOM 37 C LIG 1 -7.591 -1.478 0.775 0.00 0.00 +0.094 C ATOM 38 C LIG 1 -7.632 -2.834 1.456 0.00 0.00 +0.252 C ATOM 39 F LIG 1 -7.630 -2.653 2.805 0.00 0.00 -0.206 F ATOM 40 F LIG 1 -8.818 -3.429 1.161 0.00 0.00 -0.206 F ATOM 41 C LIG 1 -6.491 -3.769 1.096 0.00 0.00 +0.094 C ATOM 42 C LIG 1 -5.901 -3.396 -0.251 0.00 0.00 +0.114 C ATOM 43 O LIG 1 -4.032 -2.445 -2.050 0.00 0.00 -0.270 OA ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 -2.087 1.868 1.216 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -3.071 2.134 2.220 0.00 0.00 +0.277 C ENDBRANCH 29 44 BRANCH 33 46 ATOM 46 O LIG 1 -3.374 2.501 -3.394 0.00 0.00 -0.493 OA ATOM 47 C LIG 1 -2.541 2.033 -4.457 0.00 0.00 +0.277 C ENDBRANCH 33 46 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10