REMARK Name = BDB038968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.005 -1.541 -1.894 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -5.311 -0.814 -0.944 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -3.870 -1.025 -0.864 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -3.132 -0.019 -0.018 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.808 0.998 0.694 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -3.094 1.932 1.456 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -1.701 1.875 1.566 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -1.039 0.851 0.878 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.289 0.483 0.757 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.349 -0.603 -0.102 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -0.861 -0.962 -0.480 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -5.307 1.117 0.580 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -1.727 -0.075 0.100 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -5.954 -0.218 0.220 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -5.472 -2.230 -2.756 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 1.615 -1.290 -0.540 0.00 0.00 +0.055 C ATOM 17 C LIG 1 1.467 -1.919 -1.931 0.00 0.00 +0.012 C ATOM 18 C LIG 1 2.804 -2.464 -2.440 0.00 0.00 +0.015 C ATOM 19 C LIG 1 3.672 -3.111 -1.348 0.00 0.00 +0.098 C ATOM 20 C LIG 1 2.859 -3.503 -0.111 0.00 0.00 +0.015 C ATOM 21 C LIG 1 2.034 -2.357 0.486 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 4.842 -2.219 -0.980 0.00 0.00 +0.308 C ATOM 23 O LIG 1 5.007 -1.607 0.062 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 5.763 -2.150 -1.962 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 6.448 -1.547 -1.604 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 -8.104 -2.139 -2.744 0.00 0.00 +0.282 C ATOM 27 O LIG 1 -7.355 -1.410 -1.772 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 1.435 1.131 1.403 0.00 0.00 +0.090 C ATOM 29 C LIG 1 1.339 1.081 2.932 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 1.658 2.551 0.846 0.00 0.00 +0.063 C BRANCH 30 31 ATOM 31 C LIG 1 3.030 3.101 1.150 0.00 0.00 -0.010 A ATOM 32 C LIG 1 4.149 2.631 0.454 0.00 0.00 +0.127 A ATOM 33 F LIG 1 3.995 1.695 -0.495 0.00 0.00 -0.205 F ATOM 34 C LIG 1 5.426 3.111 0.724 0.00 0.00 +0.038 A ATOM 35 C LIG 1 5.601 4.083 1.707 0.00 0.00 +0.003 A ATOM 36 C LIG 1 4.497 4.567 2.411 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.216 4.079 2.136 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7