REMARK Name = BDB009691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.373 0.645 -0.675 0.00 0.00 -0.289 N ATOM 2 C LIG 1 0.063 -0.769 -0.344 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.348 -1.204 -0.841 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.422 -0.101 -0.784 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.004 1.226 -0.133 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -1.952 1.153 1.405 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.610 1.629 -0.629 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.355 2.809 -0.881 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 1.098 -1.768 -0.888 0.00 0.00 -0.026 A ATOM 10 C LIG 1 1.391 -1.854 -2.261 0.00 0.00 +0.007 A ATOM 11 C LIG 1 2.332 -2.772 -2.732 0.00 0.00 +0.020 A ATOM 12 C LIG 1 2.984 -3.616 -1.838 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 4.150 -4.740 -2.418 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 2.700 -3.555 -0.477 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.760 -2.637 -0.005 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -1.825 -2.495 -0.177 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.937 -3.669 -0.942 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.349 -4.864 -0.350 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.471 -6.291 -1.303 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.659 -4.910 1.006 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.553 -3.754 1.776 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.137 -2.556 1.189 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.796 1.103 -0.658 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 3.708 1.684 -2.259 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.202 1.653 -2.045 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.084 2.125 0.488 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 3.390 1.817 1.155 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 4.206 3.028 1.391 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 3.249 0.793 2.521 0.00 0.00 +0.034 S ATOM 30 O LIG 1 2.324 -0.268 2.184 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 3.019 1.635 3.674 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 4.893 0.050 2.754 0.00 0.00 +0.148 C ATOM 33 C LIG 1 4.919 -1.446 2.909 0.00 0.00 +0.029 C ATOM 34 C LIG 1 5.331 -0.821 1.604 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.980 2.361 -0.561 0.00 0.00 +0.113 C BRANCH 35 36 ATOM 36 C LIG 1 -4.453 2.121 -0.298 0.00 0.00 +0.233 C ATOM 37 N LIG 1 -5.302 2.921 -1.075 0.00 0.00 -0.190 N ATOM 38 H LIG 1 -4.934 3.613 -1.722 0.00 0.00 +0.176 HD ATOM 39 O LIG 1 -4.880 1.356 0.551 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 S LIG 1 -6.935 2.689 -1.233 0.00 0.00 +0.042 S ATOM 41 O LIG 1 -7.371 3.739 -2.132 0.00 0.00 -0.155 OA ATOM 42 O LIG 1 -7.180 1.301 -1.546 0.00 0.00 -0.155 OA ATOM 43 C LIG 1 -7.564 3.068 0.391 0.00 0.00 +0.218 C ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11