REMARK Name = BDB041509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.798 0.576 2.200 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -1.898 2.009 2.374 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -2.287 -0.355 3.194 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -2.174 0.666 -0.540 0.00 0.00 +0.147 A ATOM 5 C LIG 1 -2.653 0.205 0.685 0.00 0.00 +0.150 A ATOM 6 C LIG 1 -3.832 -0.553 0.741 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -4.555 -0.866 -0.424 0.00 0.00 -0.031 A ATOM 8 C LIG 1 -4.038 -0.404 -1.648 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -2.859 0.345 -1.710 0.00 0.00 +0.048 A BRANCH 7 10 ATOM 10 C LIG 1 -5.836 -1.694 -0.368 0.00 0.00 +0.091 C ATOM 11 C LIG 1 -7.112 -1.055 -0.913 0.00 0.00 +0.021 C ATOM 12 C LIG 1 -6.949 -1.224 0.566 0.00 0.00 +0.021 C BRANCH 10 13 ATOM 13 C LIG 1 -5.637 -3.184 -0.565 0.00 0.00 +0.399 C ATOM 14 F LIG 1 -4.802 -3.694 0.369 0.00 0.00 -0.170 F ATOM 15 F LIG 1 -5.109 -3.442 -1.786 0.00 0.00 -0.170 F ATOM 16 F LIG 1 -6.809 -3.861 -0.480 0.00 0.00 -0.170 F ENDBRANCH 10 13 ENDBRANCH 7 10 BRANCH 4 18 ATOM 17 C LIG 1 -1.210 2.724 -0.919 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -0.987 1.341 -0.623 0.00 0.00 -0.493 OA ENDBRANCH 4 18 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 N LIG 1 -0.234 0.177 1.844 0.00 0.00 -0.180 N ATOM 20 H LIG 1 0.008 0.075 0.857 0.00 0.00 +0.177 HD ATOM 21 C LIG 1 0.836 0.283 2.744 0.00 0.00 +0.281 C ATOM 22 O LIG 1 0.729 0.552 3.929 0.00 0.00 -0.267 OA BRANCH 21 23 ATOM 23 C LIG 1 2.156 0.021 2.092 0.00 0.00 +0.131 A ATOM 24 N LIG 1 2.122 -0.208 0.747 0.00 0.00 -0.208 NA ATOM 25 C LIG 1 3.306 -0.438 0.143 0.00 0.00 +0.220 A ATOM 26 C LIG 1 4.528 -0.471 0.813 0.00 0.00 +0.035 A ATOM 27 C LIG 1 4.520 -0.221 2.193 0.00 0.00 +0.013 A ATOM 28 C LIG 1 3.319 0.028 2.847 0.00 0.00 +0.033 A BRANCH 25 29 ATOM 29 O LIG 1 3.326 -0.667 -1.218 0.00 0.00 -0.479 OA ATOM 30 C LIG 1 2.053 -0.521 -1.842 0.00 0.00 +0.279 C ENDBRANCH 25 29 BRANCH 26 31 ATOM 31 C LIG 1 5.824 -0.717 0.090 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 N LIG 1 6.452 0.536 -0.302 0.00 0.00 -0.267 N ATOM 33 N LIG 1 7.310 1.152 0.538 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 7.693 2.237 -0.140 0.00 0.00 +0.134 A ATOM 35 C LIG 1 7.095 2.313 -1.411 0.00 0.00 +0.041 A ATOM 36 C LIG 1 6.301 1.194 -1.491 0.00 0.00 +0.108 A ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 21 23 ENDBRANCH 1 19 TORSDOF 9