REMARK Name = BDB017806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.034 -0.256 0.197 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.271 0.167 -0.696 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.035 -0.949 0.854 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.810 -1.756 1.754 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.379 -0.594 0.420 0.00 0.00 +0.094 C BRANCH 5 6 ATOM 6 C LIG 1 2.268 0.627 0.102 0.00 0.00 +0.127 C BRANCH 6 8 ATOM 7 C LIG 1 4.314 1.755 0.853 0.00 0.00 +0.241 C ATOM 8 N LIG 1 3.542 0.619 0.795 0.00 0.00 -0.310 N ATOM 9 H LIG 1 4.030 -0.261 0.920 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 3.963 2.853 0.443 0.00 0.00 -0.271 OA BRANCH 7 12 ATOM 11 C LIG 1 5.753 0.959 2.659 0.00 0.00 +0.019 C ATOM 12 C LIG 1 5.662 1.531 1.444 0.00 0.00 +0.021 C BRANCH 12 13 ATOM 13 C LIG 1 6.829 2.102 0.684 0.00 0.00 +0.124 C BRANCH 13 14 ATOM 14 N LIG 1 7.306 1.214 -0.393 0.00 0.00 -0.294 NA ATOM 15 C LIG 1 7.934 -0.014 0.148 0.00 0.00 +0.113 C ATOM 16 C LIG 1 8.891 -0.658 -0.867 0.00 0.00 +0.175 C ATOM 17 O LIG 1 10.009 0.185 -1.182 0.00 0.00 -0.377 OA ATOM 18 C LIG 1 9.716 1.583 -1.053 0.00 0.00 +0.175 C ATOM 19 C LIG 1 8.237 1.914 -1.308 0.00 0.00 +0.113 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 1.748 -1.839 -0.423 0.00 0.00 +0.059 C BRANCH 20 21 ATOM 21 C LIG 1 3.105 -2.426 -0.125 0.00 0.00 -0.045 A ATOM 22 C LIG 1 3.341 -3.079 1.096 0.00 0.00 +0.006 A ATOM 23 C LIG 1 4.599 -3.611 1.379 0.00 0.00 +0.038 A ATOM 24 C LIG 1 5.617 -3.498 0.440 0.00 0.00 +0.123 A ATOM 25 F LIG 1 6.828 -4.000 0.716 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.401 -2.864 -0.778 0.00 0.00 +0.038 A ATOM 27 C LIG 1 4.146 -2.326 -1.061 0.00 0.00 +0.006 A ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 1 5 BRANCH 3 28 ATOM 28 C LIG 1 -2.461 -0.576 0.417 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 -3.291 -1.770 0.559 0.00 0.00 -0.304 N ATOM 30 H LIG 1 -3.429 -2.116 1.502 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 -3.331 -2.701 -0.458 0.00 0.00 +0.213 C ATOM 32 O LIG 1 -2.804 -2.517 -1.550 0.00 0.00 -0.276 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.086 -3.959 -0.076 0.00 0.00 +0.092 C ATOM 34 C LIG 1 -4.167 -4.955 -1.219 0.00 0.00 +0.013 C ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -2.937 0.589 1.290 0.00 0.00 +0.094 C BRANCH 35 36 ATOM 36 C LIG 1 -4.300 1.069 0.898 0.00 0.00 +0.082 A ATOM 37 S LIG 1 -4.518 2.034 -0.504 0.00 0.00 -0.072 S ATOM 38 C LIG 1 -6.215 2.065 -0.221 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -6.491 1.361 0.950 0.00 0.00 +0.078 A ATOM 40 C LIG 1 -7.827 1.269 1.383 0.00 0.00 +0.029 A ATOM 41 C LIG 1 -8.847 1.867 0.632 0.00 0.00 +0.006 A ATOM 42 C LIG 1 -8.566 2.558 -0.552 0.00 0.00 -0.044 A ATOM 43 C LIG 1 -7.231 2.671 -0.981 0.00 0.00 +0.021 A ATOM 44 N LIG 1 -5.391 0.807 1.585 0.00 0.00 -0.244 NA BRANCH 42 45 ATOM 45 C LIG 1 -9.665 3.207 -1.378 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -10.200 4.463 -0.688 0.00 0.00 +0.012 C ATOM 47 C LIG 1 -10.805 2.236 -1.704 0.00 0.00 +0.012 C ENDBRANCH 42 45 ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 3 28 TORSDOF 14