REMARK Name = BDB009906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.903 -0.349 0.315 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.482 -1.745 0.050 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -0.063 -2.516 1.335 0.00 0.00 +0.045 C ATOM 4 C LIG 1 0.608 -1.654 2.421 0.00 0.00 +0.027 C ATOM 5 C LIG 1 0.905 -0.185 2.058 0.00 0.00 +0.057 C ATOM 6 C LIG 1 -0.308 0.407 1.323 0.00 0.00 +0.223 C ATOM 7 O LIG 1 -0.675 1.559 1.562 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.566 -2.562 -0.670 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.272 -3.197 -1.888 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.243 -3.958 -2.543 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.513 -4.093 -1.986 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -4.708 -5.026 -2.797 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.821 -3.475 -0.777 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.853 -2.713 -0.121 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 0.740 -3.776 1.011 0.00 0.00 -0.041 A ATOM 16 C LIG 1 0.125 -5.036 1.119 0.00 0.00 +0.024 A ATOM 17 C LIG 1 0.828 -6.200 0.805 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 0.050 -7.729 0.942 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 2.151 -6.132 0.383 0.00 0.00 +0.020 A ATOM 20 C LIG 1 2.774 -4.891 0.270 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.074 -3.722 0.579 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -1.662 0.397 -0.746 0.00 0.00 +0.092 C BRANCH 22 24 ATOM 23 C LIG 1 -1.258 1.834 -2.848 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -0.716 1.357 -1.509 0.00 0.00 +0.020 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 -2.927 1.092 -0.170 0.00 0.00 +0.131 C BRANCH 25 26 ATOM 26 N LIG 1 -3.949 1.405 -1.223 0.00 0.00 -0.182 NA ATOM 27 C LIG 1 -4.724 0.207 -1.639 0.00 0.00 +0.131 C BRANCH 26 28 ATOM 28 S LIG 1 -4.976 2.720 -0.815 0.00 0.00 +0.034 S ATOM 29 O LIG 1 -5.842 2.959 -1.949 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 -5.526 2.437 0.494 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.921 4.197 -0.699 0.00 0.00 +0.148 C ATOM 32 C LIG 1 -4.598 5.367 -0.032 0.00 0.00 +0.029 C ATOM 33 C LIG 1 -3.512 4.615 0.688 0.00 0.00 +0.029 C ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 1.076 0.628 3.381 0.00 0.00 +0.111 C BRANCH 34 35 ATOM 35 C LIG 1 2.245 0.244 4.264 0.00 0.00 +0.211 C ATOM 36 O LIG 1 3.076 -0.614 4.005 0.00 0.00 -0.276 OA ATOM 37 N LIG 1 2.326 0.967 5.419 0.00 0.00 -0.329 N ATOM 38 H LIG 1 3.057 0.719 6.075 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 1.592 1.588 5.730 0.00 0.00 +0.145 HD ENDBRANCH 34 35 ENDBRANCH 5 34 BRANCH 5 40 ATOM 40 C LIG 1 2.146 -0.053 1.121 0.00 0.00 +0.032 C BRANCH 40 41 ATOM 41 C LIG 1 2.635 1.391 0.884 0.00 0.00 +0.085 C BRANCH 41 42 ATOM 42 N LIG 1 3.762 1.440 -0.078 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 4.528 2.689 0.133 0.00 0.00 +0.107 C ATOM 44 C LIG 1 5.818 2.720 -0.667 0.00 0.00 +0.181 C ATOM 45 S LIG 1 5.465 2.632 -2.398 0.00 0.00 -0.029 S ATOM 46 O LIG 1 6.697 2.308 -3.092 0.00 0.00 -0.174 OA ATOM 47 O LIG 1 4.697 3.805 -2.771 0.00 0.00 -0.174 OA ATOM 48 C LIG 1 4.404 1.221 -2.476 0.00 0.00 +0.181 C ATOM 49 C LIG 1 3.273 1.356 -1.471 0.00 0.00 +0.107 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 13