REMARK Name = BDB009824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.875 0.258 1.024 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.378 0.069 -0.367 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.564 1.001 -0.747 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.460 1.224 0.466 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.702 1.860 1.642 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -3.473 1.476 2.928 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.282 1.321 1.811 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.558 1.796 2.693 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.283 0.209 -1.424 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.012 -0.860 -2.296 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.966 -0.744 -3.283 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.680 0.444 -3.415 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 2.893 0.580 -4.629 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.416 1.522 -2.573 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.440 1.405 -1.583 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.360 0.481 -1.939 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.090 -0.718 -1.886 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.788 -1.170 -3.006 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.673 -2.644 -2.922 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.774 -0.443 -4.192 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.054 0.748 -4.261 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.353 1.207 -3.145 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.252 -0.573 1.569 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 -1.209 -2.628 1.969 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.059 -2.085 1.319 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.614 -0.059 1.096 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 3.009 -0.568 2.097 0.00 0.00 -0.026 S ATOM 28 O LIG 1 3.874 0.585 2.245 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 2.498 -1.256 3.270 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 3.865 -1.795 1.086 0.00 0.00 +0.135 C ATOM 31 C LIG 1 4.466 -1.205 -0.188 0.00 0.00 +0.054 C ATOM 32 C LIG 1 5.803 -0.503 0.041 0.00 0.00 +0.161 C ATOM 33 O LIG 1 6.605 -1.082 1.063 0.00 0.00 -0.380 OA ATOM 34 C LIG 1 6.309 -2.442 1.333 0.00 0.00 +0.161 C ATOM 35 C LIG 1 4.910 -2.561 1.910 0.00 0.00 +0.054 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.651 3.404 1.577 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -1.583 3.973 0.683 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -1.800 4.357 -0.457 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -0.352 4.004 1.232 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -0.265 3.562 2.111 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10