REMARK Name = BDB010181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.711 0.034 -0.810 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.586 -0.000 -0.009 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.271 -0.950 -0.527 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.409 -1.429 -1.637 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.049 -2.397 -2.442 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.228 -2.871 -2.037 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.969 -2.481 -0.960 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.513 -1.482 -0.177 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.609 -0.806 -1.808 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 4.110 0.131 -0.596 0.00 0.00 +0.102 C ATOM 11 N LIG 1 2.776 0.829 -0.504 0.00 0.00 -0.293 N ATOM 12 C LIG 1 2.773 2.137 -1.215 0.00 0.00 +0.136 C ATOM 13 C LIG 1 3.787 2.152 -2.364 0.00 0.00 +0.179 C ATOM 14 O LIG 1 5.136 2.001 -1.906 0.00 0.00 -0.376 OA ATOM 15 C LIG 1 5.244 1.176 -0.733 0.00 0.00 +0.182 C BRANCH 10 16 ATOM 16 C LIG 1 4.290 -0.744 0.667 0.00 0.00 +0.027 C BRANCH 16 18 ATOM 17 C LIG 1 5.613 -2.380 2.039 0.00 0.00 +0.007 C ATOM 18 C LIG 1 5.582 -1.582 0.731 0.00 0.00 -0.015 C ATOM 19 C LIG 1 5.719 -2.535 -0.458 0.00 0.00 +0.007 C ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 20 ATOM 20 C LIG 1 -1.869 -3.949 -2.871 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -1.395 -4.476 -3.863 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -3.097 -4.272 -2.374 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -3.273 -3.720 -1.578 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.238 -1.031 0.903 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -2.114 -0.042 1.080 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.561 -1.503 1.311 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -3.648 -3.021 1.452 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -4.740 -0.952 0.504 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -4.880 0.594 0.386 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -5.611 0.344 -0.951 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -4.811 -0.973 -1.052 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 0.434 0.732 1.240 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 C LIG 1 -0.572 1.865 1.185 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -1.132 2.313 2.392 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -2.059 3.358 2.408 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -2.435 3.996 1.219 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -1.871 3.558 0.013 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.946 2.511 -0.003 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -3.456 5.109 1.231 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -3.257 6.027 0.245 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -4.725 4.643 1.060 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.468 5.812 2.398 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11