REMARK Name = BDB006137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.694 0.367 -0.397 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -2.841 -1.044 -0.834 0.00 0.00 -0.254 N ATOM 3 C LIG 1 -1.836 -1.890 -0.286 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.671 -3.090 -0.438 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -1.015 -1.003 0.509 0.00 0.00 +0.153 A ATOM 6 N LIG 1 0.047 -1.142 1.291 0.00 0.00 -0.166 NA ATOM 7 N LIG 1 0.271 0.121 1.745 0.00 0.00 -0.264 N ATOM 8 C LIG 1 -0.666 1.045 1.285 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -1.497 0.296 0.478 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.060 -0.946 2.146 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.456 0.381 1.554 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -3.829 0.968 0.425 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -4.277 2.249 0.017 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -5.307 2.921 0.675 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.916 2.329 1.769 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -7.183 3.150 2.593 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.497 1.077 2.208 0.00 0.00 +0.023 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -3.941 -1.523 -1.608 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -4.532 -0.799 -2.667 0.00 0.00 -0.029 A ATOM 20 C LIG 1 -3.962 0.460 -3.260 0.00 0.00 +0.045 C ATOM 21 C LIG 1 -5.695 -1.305 -3.289 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -6.237 -2.532 -2.921 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -5.617 -3.275 -1.929 0.00 0.00 +0.043 A ATOM 24 CL LIG 1 -6.271 -4.800 -1.472 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -4.482 -2.783 -1.286 0.00 0.00 +0.043 A ENDBRANCH 2 18 BRANCH 8 26 ATOM 26 C LIG 1 -0.774 2.505 1.632 0.00 0.00 +0.032 C ATOM 27 C LIG 1 0.469 3.316 1.280 0.00 0.00 +0.014 C ATOM 28 C LIG 1 -1.219 2.724 3.077 0.00 0.00 +0.014 C ENDBRANCH 8 26 BRANCH 7 29 ATOM 29 C LIG 1 1.365 0.299 2.678 0.00 0.00 +0.178 C BRANCH 29 30 ATOM 30 C LIG 1 2.796 0.058 2.132 0.00 0.00 +0.088 C ATOM 31 C LIG 1 3.122 0.930 0.906 0.00 0.00 +0.055 C ATOM 32 C LIG 1 4.379 0.434 0.195 0.00 0.00 +0.112 C ATOM 33 N LIG 1 4.242 -0.947 -0.264 0.00 0.00 -0.285 N ATOM 34 C LIG 1 4.897 -1.471 -1.368 0.00 0.00 +0.302 C ATOM 35 N LIG 1 5.934 -0.696 -1.831 0.00 0.00 -0.297 N ATOM 36 H LIG 1 6.414 -0.185 -1.106 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 4.583 -2.533 -1.895 0.00 0.00 -0.253 OA ATOM 38 C LIG 1 3.218 -1.765 0.385 0.00 0.00 +0.112 C ATOM 39 C LIG 1 3.103 -1.435 1.871 0.00 0.00 +0.055 C BRANCH 35 40 ATOM 40 C LIG 1 6.757 -1.139 -2.948 0.00 0.00 +0.068 C ATOM 41 C LIG 1 7.457 0.061 -3.579 0.00 0.00 +0.027 C ATOM 42 C LIG 1 7.779 -2.182 -2.497 0.00 0.00 +0.027 C ENDBRANCH 35 40 BRANCH 30 43 ATOM 43 O LIG 1 3.706 0.462 3.189 0.00 0.00 -0.387 OA ATOM 44 H LIG 1 3.586 1.411 3.368 0.00 0.00 +0.210 HD ENDBRANCH 30 43 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 7