REMARK Name = BDB025227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.157 -1.071 1.721 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.470 -0.304 0.764 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.228 0.800 0.136 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.299 0.267 -0.830 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.371 1.823 -0.626 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.061 2.067 0.092 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.340 0.752 0.163 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.955 0.644 -0.074 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.057 1.624 -0.402 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -1.112 1.041 -0.548 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -1.006 -0.314 -0.266 0.00 0.00 -0.309 N ATOM 12 C LIG 1 0.323 -0.589 0.006 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.021 -1.762 0.305 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.397 -1.645 0.547 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.064 -0.413 0.503 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.364 -0.969 1.933 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.077 -1.304 -0.194 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.650 -1.669 -1.573 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -4.113 -2.122 -1.524 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.506 -2.875 -0.245 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -4.131 -2.122 1.041 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -3.173 -0.948 0.821 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.912 -4.276 -0.220 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -2.844 -4.585 -0.724 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.667 -5.163 0.464 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.490 -4.799 0.841 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 5.051 -2.639 3.468 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.364 -1.901 2.458 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.287 1.600 -0.931 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -3.047 1.004 -1.223 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.567 2.967 -1.155 0.00 0.00 +0.034 A ATOM 32 C LIG 1 -1.704 4.013 -0.799 0.00 0.00 +0.026 A ATOM 33 C LIG 1 -2.044 5.348 -1.043 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -3.256 5.648 -1.646 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -3.583 6.926 -1.879 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.135 4.639 -2.008 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -3.792 3.306 -1.762 0.00 0.00 +0.026 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6