REMARK Name = BDB009690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.564 0.243 -0.874 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.402 -0.509 -0.020 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.580 0.318 0.561 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.111 1.724 0.925 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.504 2.441 -0.286 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -0.000 3.822 0.191 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.689 1.630 -0.801 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.682 2.226 -1.225 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.959 -1.741 -0.741 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.823 -3.013 -0.159 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.336 -4.146 -0.795 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.991 -4.017 -2.016 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.622 -5.412 -2.801 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.137 -2.765 -2.609 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.623 -1.632 -1.974 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.251 -0.341 1.764 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.537 -0.681 2.926 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.190 -1.283 4.003 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.302 -1.696 5.418 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.555 -1.551 3.945 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.276 -1.211 2.802 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.630 -0.608 1.721 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.751 -0.542 -1.335 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 2.265 0.659 -3.611 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.885 -0.613 -2.874 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 3.090 -0.205 -0.615 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 2.917 -0.187 0.871 0.00 0.00 -0.183 NA ATOM 28 C LIG 1 3.404 1.045 1.516 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 3.105 -1.635 1.719 0.00 0.00 +0.029 S ATOM 30 O LIG 1 2.573 -2.706 0.906 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 2.621 -1.416 3.065 0.00 0.00 -0.158 OA ATOM 32 C LIG 1 4.877 -1.823 1.792 0.00 0.00 +0.215 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.456 2.616 -1.491 0.00 0.00 +0.111 C BRANCH 33 34 ATOM 34 C LIG 1 -2.789 3.236 -1.145 0.00 0.00 +0.211 C ATOM 35 O LIG 1 -3.766 2.576 -0.811 0.00 0.00 -0.276 OA ATOM 36 N LIG 1 -2.841 4.595 -1.198 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -3.741 5.028 -1.029 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -2.121 5.152 -1.636 0.00 0.00 +0.145 HD ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9