REMARK Name = BDB009919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.157 -0.295 0.199 0.00 0.00 -0.289 N ATOM 2 C LIG 1 0.234 1.189 0.220 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.585 1.818 0.667 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.340 0.915 1.646 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.477 -0.526 1.123 0.00 0.00 +0.050 C ATOM 6 C LIG 1 3.172 -1.341 2.240 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.064 -1.079 0.906 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.767 -2.191 1.343 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.180 1.806 -1.121 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.071 2.892 -1.152 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.439 3.474 -2.367 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.920 2.975 -3.560 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.379 3.691 -5.055 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.034 1.903 -3.548 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.339 1.324 -2.333 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.408 3.222 1.249 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.898 4.332 0.540 0.00 0.00 +0.024 A ATOM 18 C LIG 1 1.731 5.623 1.043 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.336 6.969 0.157 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 1.076 5.831 2.253 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.582 4.740 2.966 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.744 3.445 2.467 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.190 -0.877 -0.105 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 -0.808 -3.344 -0.937 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -1.181 -1.906 -1.262 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -1.983 -1.323 1.152 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 -3.437 -1.455 0.849 0.00 0.00 -0.179 NA ATOM 28 S LIG 1 -4.286 -2.573 1.836 0.00 0.00 +0.032 S ATOM 29 O LIG 1 -3.860 -2.368 3.203 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 -4.264 -3.861 1.187 0.00 0.00 -0.158 OA ATOM 31 C LIG 1 -5.878 -1.785 1.630 0.00 0.00 +0.186 C ATOM 32 C LIG 1 -5.654 -0.656 0.632 0.00 0.00 +0.041 C ATOM 33 C LIG 1 -4.208 -0.195 0.806 0.00 0.00 +0.111 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 3.337 -0.591 -0.169 0.00 0.00 +0.071 C BRANCH 34 35 ATOM 35 C LIG 1 3.244 -1.854 -0.988 0.00 0.00 +0.046 A ATOM 36 N LIG 1 2.442 -1.793 -2.077 0.00 0.00 -0.218 NA ATOM 37 C LIG 1 2.337 -2.897 -2.834 0.00 0.00 +0.212 A ATOM 38 C LIG 1 3.002 -4.082 -2.575 0.00 0.00 +0.067 A ATOM 39 C LIG 1 3.836 -4.126 -1.464 0.00 0.00 +0.007 A ATOM 40 C LIG 1 3.967 -2.997 -0.660 0.00 0.00 +0.023 A BRANCH 37 41 ATOM 41 O LIG 1 1.508 -2.773 -3.909 0.00 0.00 -0.492 OA ATOM 42 H LIG 1 1.401 -3.651 -4.301 0.00 0.00 +0.294 HD ENDBRANCH 37 41 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9