REMARK Name = BDB009694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.033 0.447 0.552 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.880 -0.764 0.478 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.406 -0.470 0.468 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.740 0.653 -0.520 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.876 1.919 -0.392 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -2.395 2.840 0.735 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.396 1.642 -0.055 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.431 2.547 -0.218 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.496 -1.718 -0.656 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.449 -1.324 -2.002 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.153 -2.246 -3.012 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.110 -3.573 -2.687 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.465 -4.705 -3.932 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.079 -3.986 -1.360 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.226 -3.066 -0.353 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.075 -0.260 1.829 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.389 0.153 2.980 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.062 0.317 4.194 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.189 0.831 5.585 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.428 0.075 4.286 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.129 -0.332 3.154 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.459 -0.497 1.940 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.334 0.384 1.183 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 2.750 -0.595 3.110 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.520 -0.748 2.222 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.544 0.552 0.208 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 2.506 -0.339 -0.983 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 2.441 0.415 -2.254 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 3.575 -1.665 -0.996 0.00 0.00 +0.034 S ATOM 30 O LIG 1 3.352 -2.410 -2.216 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 3.510 -2.312 0.296 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 5.254 -0.971 -1.181 0.00 0.00 +0.148 C ATOM 33 C LIG 1 6.346 -1.958 -0.856 0.00 0.00 +0.029 C ATOM 34 C LIG 1 6.054 -0.820 0.084 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 -1.878 2.714 -1.732 0.00 0.00 +0.113 C BRANCH 35 36 ATOM 36 C LIG 1 -3.224 3.195 -2.240 0.00 0.00 +0.236 C ATOM 37 N LIG 1 -3.122 4.025 -3.335 0.00 0.00 -0.197 N ATOM 38 H LIG 1 -2.308 4.034 -3.941 0.00 0.00 +0.182 HD ATOM 39 O LIG 1 -4.313 2.889 -1.766 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 O LIG 1 -4.351 4.386 -3.934 0.00 0.00 -0.295 OA ATOM 41 H LIG 1 -5.010 3.967 -3.336 0.00 0.00 +0.241 HD ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11