REMARK Name = BDB036645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.101 -0.998 -3.324 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.019 -2.009 -3.303 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.550 -2.603 -0.720 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.170 -1.542 -0.002 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.700 -0.230 -0.155 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.635 -0.040 -1.029 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.015 -1.046 -1.744 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.001 -0.369 -2.473 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.012 0.942 -2.219 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 2.035 1.146 -1.310 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.474 -2.367 -1.592 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 3.599 -4.936 -1.252 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.085 -3.851 -0.469 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.265 -1.869 0.843 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.309 -2.883 0.965 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.259 -1.078 1.309 0.00 0.00 +0.119 A ATOM 17 N LIG 1 7.103 -1.547 2.286 0.00 0.00 -0.264 N ATOM 18 H LIG 1 7.072 -2.448 2.746 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 8.055 -0.674 2.660 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.814 0.382 1.885 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.722 0.186 1.018 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.676 1.670 1.921 0.00 0.00 +0.040 C ATOM 23 C LIG 1 8.940 2.337 3.247 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.025 2.988 2.253 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 -1.277 -0.261 -3.933 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.835 0.824 -4.783 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.082 -1.338 -4.482 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.132 0.342 -2.506 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.616 1.650 -2.441 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.279 2.100 -1.291 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -3.437 1.262 -0.180 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -2.947 -0.049 -0.252 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.334 -0.519 -1.418 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -2.575 2.489 -3.520 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -1.606 3.524 -3.336 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -1.889 -1.817 -1.456 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -2.989 -2.734 -1.453 0.00 0.00 +0.277 C ENDBRANCH 33 36 BRANCH 31 38 ATOM 38 C LIG 1 -4.124 1.759 1.072 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 N LIG 1 -5.268 0.927 1.456 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 -6.382 0.975 0.499 0.00 0.00 +0.097 C ATOM 41 C LIG 1 -7.623 0.649 1.328 0.00 0.00 +0.108 C ATOM 42 C LIG 1 -7.120 0.521 2.764 0.00 0.00 +0.029 C ATOM 43 C LIG 1 -5.824 1.309 2.752 0.00 0.00 +0.085 C BRANCH 41 44 ATOM 44 C LIG 1 -8.335 -0.586 0.835 0.00 0.00 +0.394 C ATOM 45 F LIG 1 -7.547 -1.681 0.857 0.00 0.00 -0.170 F ATOM 46 F LIG 1 -8.768 -0.414 -0.434 0.00 0.00 -0.170 F ATOM 47 F LIG 1 -9.421 -0.846 1.598 0.00 0.00 -0.170 F ENDBRANCH 41 44 ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12