REMARK Name = BDB056653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.611 -0.019 -0.181 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.520 -0.944 0.070 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.893 -0.240 0.261 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.109 0.780 -0.866 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.954 1.775 -1.062 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.042 2.926 -0.034 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.449 1.169 -0.884 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.421 1.838 -1.248 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.653 -2.054 -0.976 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.950 -3.361 -0.543 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.124 -4.401 -1.460 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.011 -4.147 -2.824 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.226 -5.425 -3.954 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.727 -2.862 -3.276 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.551 -1.822 -2.357 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.215 0.329 1.642 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.264 0.519 2.653 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.641 1.033 3.899 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.453 1.263 5.122 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.967 1.362 4.163 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.927 1.175 3.175 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.554 0.660 1.931 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.984 -0.431 0.295 0.00 0.00 +0.100 C BRANCH 23 25 ATOM 24 C LIG 1 3.012 -0.464 -2.132 0.00 0.00 +0.009 C ATOM 25 C LIG 1 2.933 -1.115 -0.753 0.00 0.00 +0.005 C ATOM 26 C LIG 1 2.692 -2.621 -0.894 0.00 0.00 +0.009 C ENDBRANCH 23 25 BRANCH 23 27 ATOM 27 C LIG 1 2.714 0.744 0.988 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 3.809 0.224 2.311 0.00 0.00 -0.032 S ATOM 29 O LIG 1 4.816 1.253 2.483 0.00 0.00 -0.175 OA ATOM 30 O LIG 1 4.195 -1.160 2.112 0.00 0.00 -0.175 OA ATOM 31 C LIG 1 2.770 0.271 3.748 0.00 0.00 +0.194 C ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 -1.007 2.372 -2.495 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 -2.264 3.157 -2.778 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -3.347 2.640 -3.008 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -2.096 4.495 -2.726 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -1.183 4.786 -2.541 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9