REMARK Name = BDB038977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.121 1.025 0.465 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.152 0.048 0.319 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.733 0.393 0.311 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.809 -0.734 -0.072 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.292 -2.032 -0.360 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.413 -3.058 -0.735 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.033 -2.847 -0.810 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.565 -1.564 -0.504 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.693 -1.002 -0.467 0.00 0.00 -0.327 N ATOM 10 C LIG 1 -0.561 0.325 -0.110 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.708 0.623 0.095 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.777 -2.297 -0.323 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.417 -0.526 -0.145 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.496 -1.334 0.617 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.306 0.791 0.668 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.696 1.309 0.024 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -1.526 2.461 -0.985 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -0.671 3.603 -0.422 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -1.272 4.194 0.862 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -2.257 3.257 1.562 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -1.798 1.806 1.481 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -0.501 4.696 -1.460 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -1.337 4.993 -2.299 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 0.675 5.356 -1.347 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 1.256 5.008 -0.644 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 6.585 3.320 0.489 0.00 0.00 +0.282 C ATOM 27 O LIG 1 5.611 2.284 0.359 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.931 -1.693 -0.789 0.00 0.00 +0.131 C BRANCH 28 29 ATOM 29 C LIG 1 -2.737 -2.121 0.453 0.00 0.00 +0.036 C ATOM 30 C LIG 1 -2.048 -3.242 1.240 0.00 0.00 +0.014 C BRANCH 29 31 ATOM 31 C LIG 1 -4.149 -2.525 0.052 0.00 0.00 -0.040 A ATOM 32 C LIG 1 -4.395 -3.655 -0.745 0.00 0.00 +0.045 A ATOM 33 C LIG 1 -5.700 -3.993 -1.100 0.00 0.00 +0.159 A ATOM 34 F LIG 1 -5.911 -5.075 -1.861 0.00 0.00 -0.202 F ATOM 35 C LIG 1 -6.769 -3.217 -0.673 0.00 0.00 +0.158 A ATOM 36 F LIG 1 -8.021 -3.544 -1.018 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -6.548 -2.093 0.114 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -5.243 -1.747 0.476 0.00 0.00 +0.007 A ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 7